ALBERT

Notes: The changes in porosity and elastic moduli of YSZ-containing nickel-based anode materials for solid oxide fuel cells were studied as a function of the fraction of reduced NiO. Anode samples were reduced in a gas mixture of 4% hydrogen and 96% argon for different periods of time at 800°C and their Young's and shear moduli were determined afterward at room temperature using resonant ultrasound spectroscopy and impulse excitation. It was found that the magnitude of Young's and shear moduli decreased significantly with increasing fraction of reduced NiO and that the magnitude of the elastic moduli of a fully reduced Ni–YSZ anode was ∼45% lower than that of unreduced NiO–YSZ. Because the elastic moduli of NiO are close to those of Ni, the observed decrease in the magnitude of the elastic moduli was found to be caused mainly by the significant increase in the porosity of the sample as a result of NiO reduction. Expressions are presented for the amount of porosity and the magnitude of the elastic moduli as a function of the fraction of reduced NiO.

Notes: Two- and three-dimensional SiCr/SiC composites have been prepared starting from Tyranno SA(tm) fiber preforms. Preform densification has been performed by a modified preceramic polymer impregnation and pyrolysis (PIP) process consisting of filling the preform large interbundle voids with SiC powder before the PIP process. This step was accomplished by low-pressure infiltration of a SiC powder dilute slurry through the preform thickness. Specimens were further processed with polymer impregnation and pyrolysis to determine the effects on structural, thermal, and mechanical properties of the obtained composites. High-temperature pyrolysis treatment, which promoted polymer derived SiC matrix crystallization, markedly increased thermal diffusivity.

Notes: Carbon is commonly added to sulfate-fined silicate-glass batches to enhance the fining process. Reactions between carbon and Na2SO4 modify the SOx emissions from Na2SO4 decomposition. Fourier-transform infrared (FTIR) spectrometry is used to analyze the emission of air pollutants from the isothermal decomposition of Na2SO4 + C undertaken using thermogravimetric analysis (TGA). The FTIR spectrometer is calibrated using standard gas mixtures containing CO, CO2, SO2, NO, and NO2. The collected spectra are quantified using the classical least-squares (CLS) approximation. The TGA-FTIR system provides SOx, and COx, concentrations versus time data from the isothermal decomposition of Na2SO4, in the presence of a carbon black. Mass spectrometry (MS) complements FTIR by being able to detect SO(g).

Notes: Different ratios of the precursor phases of SrFeO3–x (SFO) and SrMoO4 (SMO) were used to prepare Sr2FeMoO6 (SFMO) by a solid-state reaction. X-ray diffraction was used to identify the phases. A residual SMO was observed to exist in the sample with an SFO/SMO ratio of 0.9:1. The sample with a residual SMO phase had higher resistivity, lower magnetization, but higher low-field magnetoresistance (LFMR). High-resolution transmission electron microscopy was used to identify the compositions and phases. Nanometer-sized amorphous-like clusters of SMO phase were located inside the grains rather than at grain boundaries; however, some boundaries were rich in the strontium ion. The possible mechanisms for the conduction and the increase of LFMR of SFMO are discussed.

Notes: Submicro- and nano-sized liquid-phase-sintered SiC ceramics were mechanically tested by nanoindentation in the peak load range 5–400 mN. The submicro-sized sample showed a marked indentation size effect which the nano-sized samples did not exhibit. The relevance of indentation depth with respect to the microstructural scale has been outlined. In the investigated grain-size range, the hardness dependence on the grain size could be described by a load-dependent inverse Hall–Petch relation. Young's modulus was less microstructure- and load-dependent. Because of the very fine microstructure, the nano-sized SiC materials gave lower elastic values than the submicro-sized SiC ceramic.

Notes: Samples of composition Ba1−xLaxTi1−x/4O3, x= 0, 0.003, 0.03, and 0.10, were prepared by an alkoxide sol–gel route with final firing of ceramics at 1100°C, 2 h in air. All samples showed bulk insulating behavior with no evidence of semiconductivity caused by either direct donor doping or oxygen loss.

Notes: We have studied the rheological property evolution and hydration behavior of white and ordinary portland cement (type I) pastes and concentrated cement–polyelectrolyte suspensions. Cement composition had a marked effect on the elastic property evolution (G′(t)) and hydration behavior of these suspensions in the presence of poly(acrylic acid)/poly(ethylene oxide) copolymer (PAA/PEO), even though their affinity to adsorb such species was nearly identical. Both white and ordinary portland cement pastes exhibited G′0 values of ∼104 Pa and fully reversible G′(t) behavior until the onset of the acceleratory period (t= 2 h), where the pastes stiffened irreversibly. In contrast, cement–PAA/PEO suspensions exhibited G′0 values of ∼1 Pa and G′(t) behavior comprised of both reversible and irreversible features. Interestingly, ordinary portland cement–PAA/PEO suspensions experienced a gel-to-fluid transition on high shear mixing at short hydration times (〈1 h), and the particle network did not rebuild until ∼24 h of hydration. In sharp contrast, white portland cement–PAA/PEO suspensions remained weakly gelled throughout the initial stage of hydration even after high shear mixing. At longer hydration times (〉1 h), both cement–PAA/PEO suspensions exhibited G′i(t) ∼ exp(t/τc) with τc values of 5.6 and 1.3 h for ordinary and white portland cement, respectively. Our observations suggest that hydration phenomena impact interparticle forces during early stage hydration and, ultimately, lead to initial setting through the formation of solid bridges at the contact points between particles within the gelled network.

Notes: A new ceramic freeze-casting technique capable of manufacturing near room temperature with a sublimable vehicle was accomplished. Fluid-concentrated slurries of Al2O3 powder in molten camphene (C10H16) were prepared at 55°C. These slurries were quickly solidified (frozen) at room temperature to yield rigid solid green bodies, followed by frozen camphene removal by sublimation (freeze-drying) with negligible shrinkage. Sintering without any special binder burnout process yielded sintered bodies with over 98% theoretical density. The proposed advantages include (1) elimination of extremely cold temperatures, (2) elimination of troublesome binder burnout process, and (3) fast manufacturing cycle due to quick solidification.

Notes: Dense composites in the Ti-B-N system have been produced by reactive hot pressing of titanium and BN powders. The effect of the addition of a small amount of nickel (1–3 wt%) on the reaction kinetics and densification of TiN–TiB2 (40 vol%) composite has been studied. Composites of ∼99% of theoretical density have been produced at 1600°C under 40 MPa for 30 min with 1% nickel. The hardness and fracture toughness of these composites are 24.5 ± 0.97 GPa and 6.53 ± 0.27 MPa·m1/2, respectively. The microstructural studies on samples produced at lower temperatures indicate the formation of a transient liquid phase, which enhances the kinetics of the reaction and densification of the composite.

Notes: This paper presents new findings on ultrasonic spray pyrolysis of zirconium hydroxyl acetate precursor drops whose sizes were precisely measured using laser light diffraction technique. Precursor concentration plays a predominant role in determination of product particle size. At 0.01 wt% precursor concentration, conventional spray pyrolysis at 750°C using precursor drops 5–8 μm in diameter, generated by an ultrasonic nebulizer at 2.66 MHz, yielded uniform spherical yttria-stabilized zirconia (YSZ) particles 73 nm in diameter measured by scanning electron microscopy. The YSZ particle diameters were much smaller than those predicted by the one-particle-per-drop mechanism. Under similar reaction conditions, the high-throughput ultrasound-modulated two-fluid (UMTF) spray pyrolysis of larger precursor drops (28-μm peak diameter) also yielded spherical dense particles; they were significantly smaller in size than those produced by the low-throughput conventional ultrasonic spray pyrolysis of smaller drops (6.8-μm peak diameter).

Notes: Thermoelectric elements consisting of the layered polycrystalline materials of Al-doped ZnO and NaCo2O4 were prepared using the pulse electric-current sintering (PECS) method at 900°C for 3 min. Direct contact between the polycrystalline Al-doped ZnO and the NaCo2O4 was obtained in a single-step process for the stacked powders. The electrical conductivities of the polycrystalline materials prepared by PECS were higher than those of materials prepared by conventional sintering, despite their porous structure. The thermoelectric voltage of the 1-mol%-Al-doped ZnO and NaCo2O4 polycrystalline element (measuring ∼6 mm × 3 mm × 15 mm) was 83 mV at dT= 500 K, when the junction of the elements was at 800°C.

Notes: Pb(Zr,Ti)O3–Pb(Mn1/3 Nb2/3)O3 (PZT–PMnN) system has been studied for high-power piezoelectric applications. This study investigates this system to find out the composition with high-power density piezoelectric characteristics and low tem-perature coefficient of resonance frequency (TCF). It was found that the composition 0.9PZT–0.1PMnN (Zr/Ti = 0.51/0.49) modified with 6 mol% Sr exhibits a TCF of −8 ppm/°C (−20 to +80°C). Further, the dielectric and piezoelectric properties of this composition are as follows: kp= 0.53; Qm= 800; d33= 274; ε33/ε0= 1290 and tan δ=1.1%, which shows the suitability of this composition for ultrasonic devices used under fluctuating thermal environment.

Notes: Beam bending is an excellent method for measuring low permeabilities (≤10−18 m2) in homogeneous materials, because it is fast, requires no high pressure, and provides a concurrent measurement of the modulus of the material. The method was previously analyzed and substantiated for cylindrical or square beams. Recently, the analysis was extended to include isotropic and transversely isotropic rectangular beams. In this paper, the analysis is applied to measurements performed on cement paste, and it is shown that the solution for isotropic rectangular beams accounts for changes in the hydrodynamic behavior caused by changing the aspect ratio of the sample. The permeability and elastic modulus results are verified through comparison to previous measurements on cylindrical beams.

Notes: The deformation behavior of boron- and carbon-doped β-silicon carbide (B,C-SiC) with an average grain size of 260 ± 18 nm containing 1 wt% boron was investigated by compression testing at elevated temperatures. Extensive grain growth during deformation was observed. The stress–strain curves were compensated for grain growth by assuming power-law type of dependence on grain size and strain rate. The stress exponent n was ∼1.3 and the grain size exponent p was ∼2.7 at temperatures ranging from 1593° to 1758°C. The apparent activation energy of deformation Qd was ∼760 kJ/mol, which was lower than the activation energy for lattice diffusion of silicon and carbon in SiC and higher than that for grain-boundary diffusion of carbon in SiC. These results suggest that the deformation mechanism of the fine-grained B,C-SiC is grain-boundary sliding accommodated by the grain-boundary diffusion.

Notes: Chromium-containing stainless steel (SS) is a prospective material for use as an interconnect in solid oxide fuel cells (SOFCs). However, during operations at high temperatures, the growth of oxide scales causes the performance of the interconnect and SOFC as a whole to deteriorate. The coating of SS 446 with a conducting perovskite is a potential method of slowing the growth of oxide scale and, therefore, improving overall SOFC performance. In the present research, the structural characterization of a pure LaCrO3 thin film on the SS 446 substrates has been performed as a model material that can be used as a barrier coating for the metallic interconnect. The deposition of an amorphous La-Cr-O thin film on SS 446 was performed using radio-frequency (rf) magnetron sputtering. The deposited amorphous film was annealed in air to form the desired perovskite phase. The film underwent an amorphous to LaCrO4 phase transition during annealing at 500°C with further transformation to LaCrO3 orthorhombic phase during annealing at 700°C. A self-organized dendritic structure was reported as a result of the perovskite-phase formation. Although formation of various oxides, such as Fe2O3 and Fe3O4, was observed during the annealing of uncoated SS 446 in air, the coating of SS 446 surface with LaCrO3 film prevented formation of various oxide phases at the interconnect surface. The structural characterization of the films and SS 446 surfaces was accomplished using scanning electron microscopy with energy-dispersive X-ray analysis, X-ray diffractometry, micro-Raman spectroscopy, and nanoindentation.

Notes: The density, surface tension, and viscosity of the melts from the PbO-B2O3-SiO2 system have been measured at temperatures in the range 1073–1473 K. The effect of composition on these properties was also investigated. The density of the melt was found to increase linearly with increasing PbO content. Molar volume was derived from the density data, and its deviation from the additivity of partial molar volumes was calculated. These deviations in molar volume from those obtained from additivity rules have been used along with the ratio of various coordination numbers of boron (as reported by Bray) to discuss the structure of the melts. The surface tension was found to decrease with decreasing SiO2/B2O3 ratio, and to increase in the range of the PbO content between 30 and 60 mol%, showing a maximum at ∼60 mol% PbO, and then decreased with further additions. This result suggested that the surface tension would be affected primarily by the B2O3 content in the range of the PbO content between 30–60 mol%, and mainly by the PbO content in the range of the PbO content 〉60 mol%, respectively. The viscosity of the melt was found to decrease linearly with increasing PbO content. The results obtained indicate that the increase in viscosity with B2O3 was half that of SiO2 (on a molar basis), and an empirical equation has been proposed for the viscosity as a function of mole fraction.

Notes: Core/shell structures have been prepared via a mechanofusion system by employing several kinds of spherical polymers as a core material and Al2O3 powder or a mixture of Al2O3 and SiO2 powders as a shell material. The effect of the kind of core polymers on the quality of the resulting hollow alumina microspheres has been discussed on the basis of the thermal decomposition behavior of spherical polymers used as a core material. A large fraction of hollow alumina microspheres reflecting the shape and the particle size distribution of the core polymer could be fabricated after sintering at 1600°3C for 3 h, when highly cross-linked poly(methyl methacrylate) (PMMA) microspheres with a gel fraction of 99.03% were used as a core polymer, and abrupt firing at temperatures higher than 500°3C was adopted to remove the PMMA microspheres. The addition of 5 mass% SiO2 to the Al2O3 shell layer was found to be useful for maintaining the spherical shell structure during the firing process and for fabricating a large fraction of hollow alumina microspheres after the sintering.

Notes: Well-defined and stoichiometric spherical particles of BaTiO3 of narrow size distribution were produced at 82° and 92°3C by precipitation from chloride solutions in a strong alkaline environment. The size of the particles can be tailored in the range from ≅103 to 70–80 nm by increasing the barium concentration from ≅0.07 to 0.7 mol/L. The particles are composed of tight aggregates resulting from the assembly of several nanocrystals. The size of the nanocrystals decreases from 200–300 to 30–40 nm by increasing reactant concentration. At low barium concentration (≤0.07 mol/L at 82°3C, ≤0.06 mol/L at 92°3C), formation of BaTiO3 is strongly slowed down and nonstoichiometric, Ti-rich powders are produced. Under these conditions, the particles have the tendency to develop a dendritic-like morphology.

Notes: Crystals of δ-Y2Si2O7 (space group P121/c1) were examined using high-temperature powder X-ray diffractometry to determine their unit-cell dimensions from 296 to 1473 K. The lattice deformation induced by thermal expansion was investigated using matrix algebra analysis to determine the directions and magnitudes of the principal distortions (Λi, i= 1,2, and 3). The directions of Λ1 and Λ3 were defined by the acute angle Λ1c, which linearly decreased from 5(2)° to —5.5(3)° with increased temperature from 504 to 1473 K. The Λ2-axis invariably coincided with the crystallographic b-axis. The magnitudes of Λ1 and Λ2 steadily increased to, respectively, 1.0061(1) and 1.0068(1) during heating to 1473 K, while Λ3 remained almost constant for the entire temperature range. The mean principal distortion, Λm (= (Λ1+Λ2+Λ3)/3), steadily increased to 1.0044(1) with increased temperature to 1473 K. The coefficient of mean linear thermal expansion (α) was derived from the mean principal strain (Λm - 1) as α= (Λm - 1)/ΔT. The temperature dependence was determined to be α= 2.03 times 103+ 1.36(T - 296) (10-9 K-1). Provided that the rule-of-mixtures holds for the Y2Si2O7/Y2SiO5 composites as protective coating on SiC substrates, the volume fractions of 0.72-0.77 (70–75 mass%) would be necessary for the Y2Si2O7 component to match the α-values of both materials.

Notes: Microcellular silicon oxycarbide open cell ceramic foams were fabricated from a silicone resin. Microcellular foams, with a cell size ranging from ∼1–80 μm, were fabricated using poly(methyl methacrylate) microbeads as sacrificial templates. The compression strength of the foams decreased with increasing cell size.

Notes: Electroconductive zirconia-toughened mullite (TiN/ZTM) intragranular nanocomposite was fabricated by hot-pressing a powder mixture of nano-sized TiN, ZrO2(2Y), and mullite gel. The material showed a good sinterability and could be highly densified at a low temperature of 1300°3C. Sintering temperature strongly influenced the microstructure and electrical resistivity of the material. The electrical resistivity increased monotonously from 20 Ω-cm to 1.5 times 106°3Cm, as the sintering temperature was increased from 1300° to 1500°3C. TEM results indicated that such a phenomenon could be ascribed to the changes in the microstructure of the material, which led to a decrease in the connectivity of the TiN network in the sample as the sintering temperature was increased.

Notes: Effects of fluids on material removal rate, chipping damage, and surface roughness in the simulated clinical-dental machining of a dental-type glass ceramic were investigated. Significant differences in removal rate were obtained among the fluids investigated, but only a 4 wt% boric acid solution gave a higher removal rate than conventionally used water. Chipping damage was substantially lower for the boric acid and an oil-emulsion coolant compared with other fluids tested. Surface roughness was independent of the fluids used. The results indicate that improvement can be achieved in both material removal rate and machining damage by the appropriate selection of coolant chemistry.

Notes: This paper reviews the structures and properties of 10 binary, ternary, and quaternary crystals within the equilibrium phase diagram of the SiO2–Y2O3–Si3N4 system. They are binary compounds SiO2, Y2O3, Si3N4; ternary compounds Si2N2O, Y2Si2O7, and YSi2O5; and quaternary crystals Y2Si3N4O3 (M-melilite), Y4Si2O7N2, (N-YAM), YSiO2N (wallastonite), and Y10(SiO4)6N2 (N-apatite, N-APT). Although the binary compounds are well-known and extensively studied, the ternary and the quaternary crystals are not. Most of the ternary and the quaternary crystals simply have been referenced as secondary phases in the processing of nitrogen ceramics. Their crystal structures are complex and not precisely determined. In the quaternary crystals, there exists O/N disorder in that the exact atomic positions of the anions cannot be uniquely determined. It is envisioned that a variety of cation–anion bonding configurations exist in these complex crystals. The electronic structure and bonding in these crystals are, therefore, of great interest and are indispensable for a fundamental understanding of structural ceramics. We have used ab initio methods to study the structure and bonding properties of these 10 crystals. For crystals with unknown or incomplete structural information, we use an accurate total energy relaxation scheme to obtain the most likely atomic positions. Based on the theoretically modeled structures, the electronic structure and bonding in these crystals are investigated and related to various local cation–anion bonding configurations. These results are presented in the form of atom-resolved partial density of states, Mulliken effective charges, and bond order values. It is shown that Y–O and Y–N bonding are not negligible and should be a part of the discussion of the overall bonding schemes in these crystals. Spectroscopic properties in the form of complex, frequency-dependent dielectric functions, X-ray absorption near-edge structure (XANES), and the electron energy-loss near-edge structure (ELNES) spectra in these crystals also are calculated and compared. These results are discussed in the context of specific bonding configurations between cations (silicon and yttrium) and anions (oxygen and nitrogen) and their implications on intergranular thin films in polycrystalline Si3N4 containing rare-earth elements.

Notes: Simultaneous synthesis and sintering of hexagonal α-Ti1−x-Alx(N) (0 ≤x≤ 0.08) solid solutions, which contain a small amount of nitrogen, have been performed by a self-propagating high-temperature combustion method under a nitrogen pressure of 4 MPa. Dense materials (∼99% of theoretical) prepared directly from a mixture of elemental (Ti and Al) powders reveal homogeneous microstructure composed of fine grains (12–16 μm). α-Ti1−xAlx(N) (x= 0.02; Ti0.98Al0.02N0.26) exhibits a three-point bending strength σb of 390 MPa, a Vickers hardness Hv of 9.24 GPa, and a fracture toughness KIC of 4.89 MPa·m1/2; their mechanical properties are much improved by doping Al into α-Ti(N), in comparison with those (σb= 245 MPa, Hv= 9.02 GPa, and KIC= 3.77 MPa·m1/2) of α-Ti(N) fabricated under the same conditions.

Notes: Electrophoretic deposition has been used to synthesize nickel–alumina, functionally graded materials from NiO and alumina suspensions in ethanol. Suspension stability and the kinetics of deposition were studied to determine optimum conditions. Deposition starts with an alumina suspension into which a stream of NiO suspension is injected at various flow rates to obtain the desired profiles. The latter were controlled by varying the deposition current density and component flow rate. The green bodies obtained were sintered in Ar/H2 atmosphere to reduce the NiO to nickel. Various gradation profiles were obtained illustrating the facility of EPD to synthesize continuously graded materials. NiO was used as the precursor for nickel to alleviate settling and rough columnar deposit problems.

Notes: The total mean-square error (MSE) of the estimated model, defined as the sum of the standard model variance and the bias variance, is used to define the truncation level of the singular-value decomposition to give a reasonable balance between model resolution and model variance. This balance is determined largely by the data and no further assumptions are necessary except that the bias terms are estimated sufficiently well. This principle has been tested on the 1D magnetotelluric inverse problem with special emphasis on high-frequency radio magnetotelluric (RMT) data. Simulations clearly demonstrate that the method provides a good balance between resolution and variance. Starting from a homogeneous half-space, the best solution is sought for a fixed set of singular values. The model variance is estimated from the sum of the inverse eigenvalues squared, up to a certain threshold, and the bias variance is estimated from the model projections on the remaining eigenvectors. By varying the threshold, the minimum of the MSE is found for an increasing number of fixed singular values until the number of active singular values becomes greater than or equal to the estimated number. As a side-effect, the depth of penetration of a given set of measurements can be estimated very efficiently by simply noting at which depth the final model deviates little from the starting homogeneous half-space model. A suite of synthetic data is inverted and an example of inversion of one site is shown to illustrate how the truncation is carried out as the non-linear inversion process proceeds. A field example with a profile across a plume of contaminated groundwater in the Netherlands shows good agreement with the electrical resistivity obtained in a nearby borehole.

Notes: Faithful recording of the elastic wavefield at the sea-bed is required for quantitative applications of 4C seismic. The accuracy of the recorded vectorial wavefield depends on factors that vary from deployment to deployment. This paper focuses on one such factor: the interaction of the acquisition system with the sea-bed, which is referred to here as coupling. We show, using multi-azimuth data recorded with a cable-based sea-bed acquisition system, whose sensor housing is cylindrically shaped and with the in-line geophone fixed to the cable, that coupling depends on the propagation direction and wave type (P- or S-waves) of the incident wavefield. We show that coupling is more critical for S-waves than for P-waves. Detection of inconsistent coupling using both P- and S-waves is therefore mandatory. A data-driven processing method to compensate for the frequency-dependent coupling response of the cross-line geophone is derived. Its application to field data verifies the effectiveness of the method.

Notes: The combined use of time-lapse PP and PS seismic data is analysed for optimal discrimination between pressure and saturation changes. The theory is based on a combination of the well-known Gassmann model and the geomechanical grain model derived by Hertz and Mindlin. A key parameter in the discrimination process is the opening angle between curves representing constant changes in PP and PS reflectivity plotted against pressure and saturation changes. The optimal discrimination angle in the pressure–saturation space is 90° and this is used to determine optimal offset ranges for both PP and PS data. For typical production scenarios, we find an optimal offset range corresponding to an angle of incidence of 25–30°, for both PP and PS data. For gas we find slightly different results. This means that conventional survey parameters used in marine multicomponent acquisition should be sufficient for the purpose of estimating pressure and fluid saturation changes during production.

Notes: Cross-hole anisotropic electrical and seismic tomograms of fractured metamorphic rock have been obtained at a test site where extensive hydrological data were available. A strong correlation between electrical resistivity anisotropy and seismic compressional-wave velocity anisotropy has been observed. Analysis of core samples from the site reveal that the shale-rich rocks have fabric-related average velocity anisotropy of between 10% and 30%. The cross-hole seismic data are consistent with these values, indicating that observed anisotropy might be principally due to the inherent rock fabric rather than to the aligned sets of open fractures. One region with velocity anisotropy greater than 30% has been modelled as aligned open fractures within an anisotropic rock matrix and this model is consistent with available fracture density and hydraulic transmissivity data from the boreholes and the cross-hole resistivity tomography data. However, in general the study highlights the uncertainties that can arise, due to the relative influence of rock fabric and fluid-filled fractures, when using geophysical techniques for hydrological investigations.

Notes: Shear-wave polarization and time delay are attributes commonly used for fracture detection and characterization. In time-lapse analysis these parameters can be used as indicators of changes in the fracture orientation and density. Indeed, changes in fracture characteristics provide key information for increased reservoir characterization and exploitation. However, relative to the data uncertainty, is the comparison of these parameters over time statistically meaningful? We present the uncertainty in shear-wave polarization and time delay as a function of acquisition uncertainties, such as receiver and source misorientation, miscoupling and band-limited random noise. This study is applied to a time-lapse borehole seismic survey, recorded in Vacuum Field, New Mexico. From the estimated uncertainties for each survey, the uncertainty in the difference between the two surveys is 31° for the shear-wave polarization angle and 4 ms for the shear-wave time delay. Any changes in these parameters greater than these error estimates can be interpreted with confidence. This analysis can be applied to any time-lapse measurement to provide an interval of confidence in the interpretation of shear-wave polarization angles and time splitting.

Notes: A series of downhole magnetometric resistivity (DHMMR) and downhole electromagnetic (DHEM) surveys were conducted near Broken Hill, New South Wales, Australia, and at Zinkgruvan, Sweden, to determine how probe and receiver equipment choices affect the amount of noise visible in borehole MMR and EM data. Noise analyses performed on the data, using the standard deviation to gauge the relative noise levels between different probes and receiver systems, indicate that high noise levels in MMR data result primarily from the use of a three-component EM probe, which has a reduced effective area and hence a higher noise floor compared with a single-component EM probe. High noise, attributable to cultural sources such as nearby power lines, in either MMR or EM data can be reduced through the use of full-waveform, multipurpose receiver systems. These systems allow for the use of tapered stacking, which is a more effective method of eliminating coherent noise associated with power-line transients than the boxcar-stacking method used by traditional receiver systems.

Notes: Interlayer slipping breccia-type gold deposit – a new type of gold deposit, defined recently in the northern margin of the Jiaolai Basin, Shandong Province, China – occurs in interlayer slip faults distributed along the basin margin. It has the features of large orebody thickness (ranging from 14 m to 46 m, with an average thickness of 30 m), shallow embedding (0–50 m thickness of cover), low tenor of gold ore (ranging from 3 g/t to 5 g/t), easy mining and ore dressing. This type of gold deposit has promising metallogenic forecasting and potential for economic exploitation.A ground gamma-ray survey in the Pengjiakuang gold-ore district indicates that the potassium/thorium ratio is closely related to the mineralization intensity, i.e. the larger the potassium/thorium ratio, the higher the mineralization. The gold mineralized alteration zone was defined by a potassium/thorium ratio of 0.35. A seismic survey confirms the location of the top and bottom boundaries and images various features within the Pengjiakuang gold mineralization belt. The gold-bearing shovel slipped belt dips to the south at an angle of 50–55° at the surface and 15–20° at depth. The seismic profile is interpreted in terms of a structural band on the seismic section characterized by a three-layered model. The upper layer is represented by weakly discontinuous reflections that represent the overlying conglomerates. A zone of stronger reflections representing the interlayer slip fault (gold-bearing mineralized zone) is imaged within the middle of the section, while the strongest reflections are in the lower part of the section and represent metamorphic rocks at depth. At the same time, the seismic reflection survey confirms the existence of a granite body at depth, indicating that ore-forming fluids may be related to the granite. A CSAMT survey showed that the gold-bearing mineralized zone is a conductive layer and contains a low-resistivity anomaly ranging from 2 Ωm to 200 Ωm.

Notes: The elastic properties and anisotropy of shales are strongly influenced by the degree of alignment of the grain scale texture. In general, an orientation distribution function (ODF) can be used to describe this alignment, which, in practice, can be characterized by two Legendre coefficients. We discuss various statistical ODFs that define the alignment by spreading from a mean value; in particular, the Gaussian, Fisher and Bingham distributions. We compare the statistical models with an ODF resulting from pure vertical compaction (no shear strain) of a sediment. The compaction ODF may be used to estimate how the elastic properties and anisotropy evolve due to burial of clayey sediments.Our study shows that the three statistical ODFs produce almost identical correspondence between the two Legendre coefficients as a function of the spreading parameter, so that the spreading parameter of one ODF can be converted to the spreading parameter of another ODF. In most cases it is then sufficient to apply the spreading parameter for the ODF instead of the two Legendre coefficients. The effect of compaction on the ODF gives a slightly different correspondence between the two Legendre coefficients from that for the other models. In principle, this opens up the possibility of distinguishing anisotropy effects due to compaction from those due to other processes.We also study reflection amplitudes versus angle of incidence (AVA) for all wave modes, where shales having various ODFs overlie an isotropic medium. The AVA responses are modelled using both exact and approximation formulae, and their intercepts and gradients are compared. The modelling shows that the S-wave velocity is sensitive to any perturbation in the spreading parameter, while the P-wave velocity becomes increasingly sensitive to a perturbation of a less ordered system. Similar observations are found for the AVA of the P-P and P-SV waves. Modelling indicates that a combined use of the amplitude versus offset of P-P and P-SV reflected waves may reveal certain grain scale alignment properties of shale-like rocks.

Notes: Although it is believed that natural fracture sets predominantly have near-vertical orientation, oblique stresses and some other mechanisms may tilt fractures away from the vertical. Here, we examine an effective medium produced by a single system of obliquely dipping rotationally invariant fractures embedded in a transversely isotropic with a vertical symmetry axis (VTI) background rock. This model is monoclinic with a vertical symmetry plane that coincides with the dip plane of the fractures.Multicomponent seismic data acquired over such a medium possess several distinct features that make it possible to estimate the fracture orientation. For example, the vertically propagating fast shear wave (and the fast converted PS-wave) is typically polarized in the direction of the fracture strike. The normal-moveout (NMO) ellipses of horizontal reflection events are co-orientated with the dip and strike directions of the fractures, which provides an independent estimate of the fracture azimuth. However, the polarization vector of the slow shear wave at vertical incidence does not lie in the horizontal plane – an unusual phenomenon that can be used to evaluate fracture dip. Also, for oblique fractures the shear-wave splitting coefficient at vertical incidence becomes dependent on fracture infill (saturation).A complete medium-characterization procedure includes estimating the fracture compliances and orientation (dip and azimuth), as well as the Thomsen parameters of the VTI background. We demonstrate that both the fracture and background parameters can be obtained from multicomponent wide-azimuth data using the vertical velocities and NMO ellipses of PP-waves and two split SS-waves (or the traveltimes of PS-waves) reflected from horizontal interfaces. Numerical tests corroborate the accuracy and stability of the inversion algorithm based on the exact expressions for the vertical and NMO velocities.

Notes: The azimuth moveout (AMO) operator in homogeneous transversely isotropic media with a vertical symmetry axis (VTI), as in isotropic media, has an overall skewed saddle shape. However, the AMO operator in anisotropic media is complicated; it includes, among other things, triplications at low angles. Even in weaker anisotropies, with the anisotropy parameter η= 0.1 (10% anisotropy), the AMO operator is considerably different from the isotropic operator, although free of triplications. The structure of the operator in VTI media (positive η) is stretched (has a wider aperture) compared with operators in isotropic media, with the amount of stretch being dependent on the strength of anisotropy. If the medium is both vertically inhomogeneous, i.e. the vertical velocity is a function of depth (v(z)), and anisotropic, which is a common combination in practical problems, the shape of the operator again differs from that for isotropic media. However, the difference in the AMO operator between the homogeneous and the v(z) cases, even for anisotropic media, is small. Stated simply, anisotropy influences the shape and aperture of the AMO operator far more than vertical inhomogeneity does.

Notes: The attenuation of ground-penetrating radar (GPR) energy in the subsurface decreases and shifts the amplitude spectrum of the radar pulse to lower frequencies (absorption) with increasing traveltime and causes also a distortion of wavelet phase (dispersion). The attenuation is often expressed by the quality factor Q. For GPR studies, Q can be estimated from the ratio of the real part to the imaginary part of the dielectric permittivity.We consider a complex power function of frequency for the dielectric permittivity, and show that this dielectric response corresponds to a frequency-independent-Q or simply a constant-Q model. The phase velocity (dispersion relationship) and the absorption coefficient of electromagnetic waves also obey a frequency power law. This approach is easy to use in the frequency domain and the wave propagation can be described by two parameters only, for example Q and the phase velocity at an arbitrary reference frequency. This simplicity makes it practical for any inversion technique. Furthermore, by using the Hilbert transform relating the velocity and the absorption coefficient (which obeys a frequency power law), we find the same dispersion relationship for the phase velocity. Both approaches are valid for a constant value of Q over a restricted frequency-bandwidth, and are applicable in a material that is assumed to have no instantaneous dielectric response.Many GPR profiles acquired in a dry aeolian environment have shown a strong reflectivity inside dunes. Changes in water content are believed to be the origin of this reflectivity. We model the radar reflections from the bottom of a dry aeolian dune using the 1D wavelet modelling method. We discuss the choice of the reference wavelet in this modelling approach. A trial-and-error match of modelled and observed data was performed to estimate the optimum set of parameters characterizing the materials composing the site. Additionally, by combining the complex refractive index method (CRIM) and/or Topp equations for the bulk permittivity (dielectric constant) of moist sandy soils with a frequency power law for the dielectric response, we introduce them into the expression for the reflection coefficient. Using this method, we can estimate the water content and explain its effect on the reflection coefficient and on wavelet modelling.

Notes: The forward computation of the gravitational and magnetic fields due to a 3D body with an arbitrary boundary and continually varying density or magnetization is an important problem in gravitational and magnetic prospecting. In order to solve the inverse problem for the arbitrary components of the gravitational and magnetic anomalies due to an arbitrary 3D body under complex conditions, including an uneven observation surface, the existence of background anomalies and very little or no a priori information, we used a spherical coordinate system to systematically investigate forward methods for such anomalies and developed a series of universal spherical harmonic expansions of gravitational and magnetic fields. For the case of a 3D body with an arbitrary boundary and continually varying magnetization, we have also given the surface integral expressions for the common spherical harmonic coefficients in the expansion of the magnetic field due to the body, and a very precise numerical integral algorithm to calculate them. Thus a simple and effective method of solving the forward problem for magnetic fields due to 3D bodies of this kind has been found, and in this way a foundation is laid for solving the inverse problem of these magnetic fields. In addition, by replacing the parameters and unit vectors in the spherical harmonic expansion of a magnetic field by gravitational parameters and a downward unit vector, we have also derived a forward method for the gravitational field (similar to that for the magnetic case) of a 3D body with an arbitrary boundary and continually varying density.

Notes: 2.5D modelling approximates 3D wave propagation in the dip-direction of a 2D geological model. Attention is restricted to raypaths for waves propagating in a plane. In this way, fast inversion or migration can be performed. For velocity analysis, this reduction of the problem is particularly useful.We review 2.5D modelling for Born volume scattering and Born–Helmholtz surface scattering. The amplitudes are corrected for 3D wave propagation, taking into account both in-plane and out-of-plane geometrical spreading. We also derive some new inversion/migration results. An AVA-compensated migration routine is presented that is simplified compared with earlier results. This formula can be used to create common-image gathers for use in velocity analysis by studying the residual moveout. We also give a migration formula for the energy-flux-normalized plane-wave reflection coefficient that models large contrast in the medium parameters not treated by the Born and the Born–Helmholtz equation results. All results are derived using the generalized Radon transform (GRT) directly in the natural coordinate system characterized by scattering angle and migration dip. Consequently, no Jacobians are needed in their calculation.Inversion and migration in an orthorhombic medium or a transversely isotropic (TI) medium with tilted symmetry axis are the lowest symmetries for practical purposes (symmetry axis is in the plane). We give an analysis, using derived methods, of the parameters for these two types of media used in velocity analysis, inversion and migration. The kinematics of the two media involve the same parameters, hence there is no distinction when carrying out velocity analysis. The in-plane scattering coefficient, used in the inversion and migration, also depends on the same parameters for both media. The out-of-plane geometrical spreading, necessary for amplitude-preserving computations, for the TI medium is dependent on the same parameters that govern in-plane kinematics. For orthorhombic media, information on additional parameters is required that is not needed for in-plane kinematics and the scattering coefficients.Resolution analysis of the scattering coefficient suggests that direct inversion by GRT yields unreliable parameter estimates. A more practical approach to inversion is amplitude-preserving migration followed by AVA analysis.SYMBOLS AND NOTATIONA list of symbols and notation is given in Appendix D.

Notes: Errors in acoustic logs have a significant influence on the assessment of formations, the description of oil deposits and modelling using synthetic seismograms. The elimination of these errors is a problem that many researchers have been trying to solve for many years. We derive theoretical formulae for calculating the radial depth of investigation of acoustic logging, and analyse the relationship between the error in acoustic interval transit time and the altered zone thickness. We explain in detail how mud affects the acoustic interval transit time. We also describe the variation of altered zone thickness with time and a method for calculating the altered zone thickness. Finally, we present a set of new methods that can be directly applied to correct the disturbing influence on acoustic curves. Our results are obtained based on the fact that acoustic velocities in the altered zone show a small lateral variation. Examples are given of analysing the acoustic log data, which are collected from a BS well at three different times. This paper is significant both for selection of the acoustic logging device with proper transmitter-to-receiver distance (spacing) and improvement of the device.

Notes: A strategy for multiple removal consists of estimating a model of the multiples and then adaptively subtracting this model from the data by estimating shaping filters. A possible and efficient way of computing these filters is by minimizing the difference or misfit between the input data and the filtered multiples in a least-squares sense. Therefore, the signal is assumed to have minimum energy and to be orthogonal to the noise. Some problems arise when these conditions are not met. For instance, for strong primaries with weak multiples, we might fit the multiple model to the signal (primaries) and not to the noise (multiples). Consequently, when the signal does not exhibit minimum energy, we propose using the L1-norm, as opposed to the L2-norm, for the filter estimation step. This choice comes from the well-known fact that the L1-norm is robust to ‘large’ amplitude differences when measuring data misfit. The L1-norm is approximated by a hybrid L1/L2-norm minimized with an iteratively reweighted least-squares (IRLS) method. The hybrid norm is obtained by applying a simple weight to the data residual. This technique is an excellent approximation to the L1-norm. We illustrate our method with synthetic and field data where internal multiples are attenuated. We show that the L1-norm leads to much improved attenuation of the multiples when the minimum energy assumption is violated. In particular, the multiple model is fitted to the multiples in the data only, while preserving the primaries.

Notes: We characterize the seismic response of Lake Vostok, an Antarctic subglacial lake located at nearly 4 km depth below the ice sheet. This study is relevant for the determination of the location and morphology of subglacial lakes. The characterization requires the design of a methodology based on rock physics and numerical modelling of wave propagation. The methodology involves rock-physics models of the shallow layer (firn), the ice sheet and the lake sediments, numerical simulation of synthetic seismograms, ray tracing, τ–p transforms, and AVA analysis, based on the theoretical reflection coefficients. The modelled reflection seismograms show a set of straight events (refractions through the firn and top-ice layer) and the two reflection events associated with the top and bottom of the lake. Theoretical AVA analysis of these reflections indicates that, at near offsets, the PP-wave anomaly is negative for the ice/water interface and constant for the water/sediment interface. This behaviour is shown by AVA analysis of the synthetic data set. This study shows that subglacial lakes can be identified by using seismic methods. Moreover, the methodology provides a tool for designing suitable seismic surveys.

Notes: A walkaround VSP is a novel acquisition geometry comprising multiple sources azimuthally distributed around a fixed multi-component receiver at approximately the same offset. Such a configuration allows the robust measurement of fracture-induced anisotropy by the analysis of certain seismic attributes with respect to azimuth.

Notes: We investigate the interactions between the elastic parameters, VP, VS and density, estimated by non-linear inversion of AVA data, and the petrophysical parameters, depth (pressure), porosity, clay content and fluid saturation, of an actual gas-bearing reservoir. In particular, we study how the ambiguous solutions derived from the non-uniqueness of the seismic inversion affect the estimates of relevant rock properties. It results that the physically admissible values of the rock properties greatly reduce the range of possible seismic solutions and this range contains the actual values given by the well. By means of a statistical inversion, we analyse how approximate a priori knowledge of the petrophysical properties and of their relationships with the seismic parameters can be of help in reducing the ambiguity of the inversion solutions and eventually in estimating the petrophysical properties of the specific target reservoir. This statistical inversion allows the determination of the most likely values of the sought rock properties along with their uncertainty ranges. The results show that the porosity is the best-resolved rock property, with its most likely value closely approaching the actual value found by the well, even when we insert somewhat erroneous a priori information. The hydrocarbon saturation is the second best-resolved parameter, but its most likely value does not match the well data. The depth of the target interface is the least-resolved parameter and its most likely value is strongly dependent on a priori information. Although no general conclusions can be drawn from the results of this exercise, we envisage that the proposed AVA–petrophysical inversion and its possible extensions may be of use in reservoir characterization.

Notes: The main objective of the AVO inversion is to obtain posterior distributions for P-wave velocity, S-wave velocity and density from specified prior distributions, seismic data and well-log data. The inversion problem also involves estimation of a seismic wavelet and the seismic-noise level. The noise model is represented by a zero mean Gaussian distribution specified by a covariance matrix. A method for joint AVO inversion, wavelet estimation and estimation of the noise level is developed in a Bayesian framework. The stochastic model includes uncertainty of both the elastic parameters, the wavelet, and the seismic and well-log data. The posterior distribution is explored by Markov-chain Monte-Carlo simulation using the Gibbs' sampler algorithm. The inversion algorithm has been tested on a seismic line from the Heidrun Field with two wells located on the line. The use of a coloured seismic-noise model resulted in about 10% lower uncertainties for the P-wave velocity, S-wave velocity and density compared with a white-noise model. The uncertainty of the estimated wavelet is low. In the Heidrun example, the effect of including uncertainty of the wavelet and the noise level was marginal with respect to the AVO inversion results.

Notes: We use a poroelastic modelling algorithm to compute numerical experiments on wave propagation in a rock sample with partial saturation using realistic fluid distribution patterns from tomography scans. Frequencies are in the range 10 to 500 kHz. The rock is a homogeneous isotropic sandstone partially filled with gas and water, which are defined by their characteristic values of viscosity, compressibility and density. We assume no mixing and that the two different pore-fills occupy different macroscopic regions. The von Kármán self-similar correlation function is used, employing different fractal parameters to model uniform and patchy fluid distributions, respectively, where effective saturation is varied in steps from full gas to full water saturation.Without resorting to additional matrix–fluid interaction mechanisms, we are able to reproduce the main features of the variation in wave velocity and attenuation with effective saturation and frequency, as those of published laboratory experiments. Furthermore, the behaviour of the attenuation peaks versus water saturation and frequency is similar to that of White's model. The conversion of primary P-wave energy into dissipating slow waves at the heterogeneities is shown to be the main mechanism for attenuating the primary wavefield. Fluid/gas patches are shown to affect attenuation more than equivalent patches in the permeability or solid-grain properties.

Notes: 3D Kirchhoff migration (KM) smears a trace's time sample along a quasi-ellipsoid in the model space. This is a costly and sometimes noisy process as reflection energy is smeared far away from the actual reflector position, introducing far-field migration artefacts. As a reduced form of 3D KM, 3D wavepath migration (WM) smears a picked reflection arrival to a small Fresnel zone portion centred about the specular reflection point, leading to fewer migration artefacts and reduced computation time. Both the traveltime and the angle of incidence are required by WM for locating the specular reflection point. Our results with 3D prestack synthetic data show that WM generates fewer migration artefacts and can sometimes define complex structure better than KM. Our results with 3D prestack field data show that WM can mostly suppress migration artefacts and can sometimes resolve reflection interfaces better than KM. The CPU comparison shows that, for both the synthetic and field data examples, WM can be more than an order of magnitude faster than KM. The limitation with 3D WM is that the angle of incidence calculation is sensitive to the recording geometry and the signal-to-noise (S/N) ratio, which can lead to blurred images.

Notes: An accurate and efficient 3D finite-difference (FD) forward algorithm for DC resistivity modelling is developed. In general, the most time-consuming part of FD calculation is to solve large sets of linear equations: Ax=b, where A is a large sparse band symmetric matrix. The direct method using complete Choleski decomposition is quite slow and requires much more computer storage. We have introduced a row-indexed sparse storage mode to store the coefficient matrix A and an incomplete Choleski conjugate-gradient (ICCG) method to solve the large linear systems. By taking advantage of the matrix symmetry and sparsity, the ICCG method converges much more quickly and requires much less computer storage. It takes approximately 15 s on a 533 MHz Pentium computer for a grid with 46 020 nodes, which is approximately 700 times faster than the direct method and 2.5 times faster than the symmetric successive over-relaxation (SSOR) conjugate-gradient method. Compared with 3D finite-element resistivity modelling with the improved ICCG solver, our algorithm is more efficient in terms of number of iterations and computer time. In addition, we solve for the secondary potential in 3D DC resistivity modelling by a simple manipulation of the FD equations. Two numerical examples of a two-layered model and a vertical contact show that the method can achieve much higher accuracy than solving for the total potential directly with the same grid nodes. In addition, a 3D cubic body is simulated, for which the dipole–dipole apparent resistivities agree well with the results obtained with the finite-element and integral-equation methods. In conclusion, the combination of several techniques provides a rapid and accurate 3D FD forward modelling method which is fundamental to 3D resistivity inversion.

Notes: We present results from the resolution and sensitivity analysis of 1D DC resistivity and IP sounding data using a non-linear inversion. The inversion scheme uses a theoretically correct Metropolis–Gibbs' sampling technique and an approximate method using numerous models sampled by a global optimization algorithm called very fast simulated annealing (VFSA). VFSA has recently been found to be computationally efficient in several geophysical parameter estimation problems. Unlike conventional simulated annealing (SA), in VFSA the perturbations are generated from the model parameters according to a Cauchy-like distribution whose shape changes with each iteration. This results in an algorithm that converges much faster than a standard SA. In the course of finding the optimal solution, VFSA samples several models from the search space. All these models can be used to obtain estimates of uncertainty in the derived solution. This method makes no assumptions about the shape of an a posteriori probability density function in the model space. Here, we carry out a VFSA-based sensitivity analysis with several synthetic and field sounding data sets for resistivity and IP. The resolution capability of the VFSA algorithm as seen from the sensitivity analysis is satisfactory. The interpretation of VES and IP sounding data by VFSA, incorporating resolution, sensitivity and uncertainty of layer parameters, would generally be more useful than the conventional best-fit techniques.

Notes: The nth-order moments of the electromagnetic impulse response are useful for interpreting electromagnetic data. We have derived an analytic expression for the half-order moment of a conductive half-space. By inverting this expression, the measured half-order moment can be used to estimate an apparent conductivity of the ground. The first-order moment can also be used to estimate the half-space conductivity. A sensitivity analysis indicates that for an airborne EM configuration, the half-order moment will be most sensitive to material in the top 26–48 m, while the first-order moment will be sensitive to deeper material (down to depths between 66 and 127 m).

Notes: Spectral factorization is a computational procedure for constructing minimum-phase (stable inverse) filters required for recursive inverse filtering. We present a novel method of spectral factorization. The method iteratively constructs an approximation of the minimum-phase filter with the given autocorrelation by repeated forward and inverse filtering and rearranging of the terms. This procedure is especially efficient in the multidimensional case, where the inverse recursive filtering is enabled by the helix transform.To exemplify a practical application of the proposed method, we consider the problem of smooth two-dimensional data regularization. Splines in tension are smooth interpolation surfaces whose behaviour in unconstrained regions is controlled by the tension parameter. We show that such surfaces can be efficiently constructed with recursive filter preconditioning and we introduce a family of corresponding two-dimensional minimum-phase filters. The filters are created by spectral factorization on a helix.

Notes: Fractured rock is often modelled under the assumption of perfect fluid pressure equalization between the fractures and equant porosity. This is consistent with laboratory estimates of the characteristic squirt-flow frequency. However, these laboratory measurements are carried out on rock samples which do not contain large fractures. We consider coupled fluid motion on two scales: the grain scale which controls behaviour in laboratory experiments and the fracture scale. Our approach reproduces generally accepted results in the low- and high-frequency limits. Even under the assumption of a high squirt-flow frequency, we find that frequency-dependent anisotropy can occur in the seismic frequency band when larger fractures are present. Shear-wave splitting becomes dependent on frequency, with the size of the fractures playing a controlling role in the relationship. Strong anisotropic attenuation can occur in the seismic frequency band. The magnitude of the frequency dependence is influenced strongly by the extent of equant porosity. With these results, it becomes possible in principle to distinguish between fracture- and microcrack-induced anisotropy, or more ambitiously to measure a characteristic fracture length from seismic data.

Notes: We consider a layered heterogeneous viscoelastic transversely isotropic medium with a vertical symmetry axis (a viscoelastic TIV medium) and parameters that depend on depth only. This takes into account intrinsic attenuation, anisotropy and thin layering. The seismic wavefield is decomposed into up- and downgoing waves scaled by the vertical energy flux. This scaling gives important symmetry relationships for both reflection and transmission (R/T) responses. For a stack of homogeneous layers, the exact reflection response can be computed in a numerically stable way by a simple layer-recursive algorithm. We derive exact plane-wave R/T coefficients and several linear and quadratic approximations between two viscoelastic TIV media, as functions of the real-valued horizontal slowness. The approximations are valid for pre- and post-critical values of horizontal slowness provided that the proper complex square roots are used when computing the vertical slowness. Numerical examples demonstrate that the quadratic approximations can be used for large differences in medium parameters, while the linear approximations can be used for small differences. For weak anisotropy it is sufficient to use an isotropic background medium, while for strong anisotropy it is necessary to use a weak TIV or TIV background medium. We also extend the O'Doherty–Anstey formula to the P- and SV-wave transmission responses of a stack of viscoelastic TIV layers, taking into account intrinsic attenuation, anisotropy and thin layering.

Notes: The first-order perturbation theory is used for fast 3D computation of quasi-compressional (qP)-wave traveltimes in arbitrarily anisotropic media. For efficiency we implement the perturbation approach using a finite-difference (FD) eikonal solver. Traveltimes in the unperturbed reference medium are computed with an FD eikonal solver, while perturbed traveltimes are obtained by adding a traveltime correction to the traveltimes of the reference medium. The traveltime correction must be computed along the raypath in the reference medium. Since the raypath is not determined in FD eikonal solvers, we approximate rays by linear segments corresponding to the direction of the phase normal of plane wavefronts in each cell. An isotropic medium as a reference medium works well for weak anisotropy. Using a medium with ellipsoidal anisotropy as a background medium in the perturbation approach allows us to consider stronger anisotropy without losing computational speed. The traveltime computation in media with ellipsoidal anisotropy using an FD eikonal solver is fast and accurate. The relative error is below 0.5% for the models investigated in this study. Numerical examples show that the reference model with ellipsoidal anisotropy allows us to compute the traveltime for models with strong anisotropy with an improved accuracy compared with the isotropic reference medium.

Notes: Measurements of seismic anisotropy in fractured rock are used at present to deduce information about the fracture orientation and the spatial distribution of fracture intensity. Analysis of the data is based upon equivalent-medium theories that describe the elastic response of a rock containing cracks or fractures in the long-wavelength limit. Conventional models assume frequency independence and cannot distinguish between microcracks and macrofractures. The latter, however, control the fluid flow in many subsurface reservoirs. Therefore, the fracture size is essential information for reservoir engineers. In this study we apply a new equivalent-medium theory that models frequency-dependent anisotropy and is sensitive to the length scale of fractures. The model considers velocity dispersion and attenuation due to a squirt-flow mechanism at two different scales: the grain scale (microcracks and equant matrix porosity) and formation-scale fractures. The theory is first tested and calibrated against published laboratory data. Then we present the analysis and modelling of frequency-dependent shear-wave splitting in multicomponent VSP data from a tight gas reservoir. We invert for fracture density and fracture size from the frequency dependence of the time delay between split shear waves. The derived fracture length matches independent observations from borehole data.

Notes: Sonic techniques in geophysical prospecting involve elastic wave velocity measurements that are performed by placing acoustic transmitters and receivers in a fluid-filled borehole. The signals recorded at the receivers are processed to obtain compressional- and shear-wave velocities in the surrounding formation. These velocities are generally used in seismic surveys for the time-to-depth conversion and other formation parameters, such as porosity and lithology. Depending upon the type of transmitter used (e.g. monopole or dipole) and as a result of eccentering, it is possible to excite axisymmetric (n= 0), flexural (n= 1) and quadrupole (n= 2) families of modes propagating along the borehole. We present a study of various propagating and leaky modes that includes their dispersion and attenuation characteristics caused by radiation into the surrounding formation. A knowledge of propagation characteristics of borehole modes helps in a proper selection of transmitter bandwidth for suppressing unwanted modes that create problems in the inversion for the compressional- and shear-wave velocities from the dispersive arrivals. It also helps in the design of a transmitter for a preferential excitation of a given mode in order to reduce interference with drill-collar or drilling noise for sonic measurements-while-drilling. Computational results for the axisymmetric family of modes in a fast formation with a shear-wave velocity of 2032 m/s show the existence of Stoneley, pseudo-Rayleigh and anharmonic cut-off modes. In a slow formation with a shear-wave velocity of 508 m/s, we find the existence of the Stoneley mode and the first leaky compressional mode which cuts in at approximately the same normalized frequency ωa/VS= 2.5 (a is the borehole radius) as that of the fast formation. The corresponding modes among the flexural family include the lowest-order flexural and anharmonic cut-off modes. For both the fast and slow formations, the first anharmonic mode cuts in at a normalized frequency ωa/VS= 1.5 approximately. Cut-off frequencies of anharmonic modes are inversely proportional to the borehole radius in the absence of any tool. The borehole quadrupole mode can also be used for estimating formation shear slownesses. The radial depth of investigation with a quadrupole mode is marginally less than that of a flexural mode because of its higher frequency of excitation.

Notes: A series of time-lapse seismic cross-well and single-well experiments were conducted in a diatomite reservoir to monitor the injection of CO2 into a hydrofracture zone, based on P- and S-wave data. A high-frequency piezo-electric P-wave source and an orbital-vibrator S-wave source were used to generate waves that were recorded by hydrophones as well as 3-component geophones. During the first phase the set of seismic experiments was conducted after the injection of water into the hydrofractured zone. The set of seismic experiments was repeated after a time period of seven months during which CO2 was injected into the hydrofractured zone. The questions to be answered ranged from the detectability of the geological structure in the diatomic reservoir to the detectability of CO2 within the hydrofracture. Furthermore, it was intended to determine which experiment (cross-well or single-well) is best suited to resolve these features.During the pre-injection experiment, the P-wave velocities exhibited relatively low values between 1700 and 1900 m/s, which decreased to 1600–1800 m/s during the post-injection phase (−5%). The analysis of the pre-injection S-wave data revealed slow S-wave velocities between 600 and 800 m/s, while the post-injection data revealed velocities between 500 and 700 m/s (−6%). These velocity estimates produced high Poisson's ratios between 0.36 and 0.46 for this highly porous (∼50%) material. Differencing post- and pre-injection data revealed an increase in Poisson's ratio of up to 5%. Both velocity and Poisson's ratio estimates indicate the dissolution of CO2 in the liquid phase of the reservoir accompanied by an increase in pore pressure.The single-well data supported the findings of the cross-well experiments. P- and S-wave velocities as well as Poisson's ratios were comparable to the estimates of the cross-well data.The cross-well experiment did not detect the presence of the hydrofracture but appeared to be sensitive to overall changes in the reservoir and possibly the presence of a fault. In contrast, the single-well reflection data revealed an arrival that could indicate the presence of the hydrofracture between the source and receiver wells, while it did not detect the presence of the fault, possibly due to out-of-plane reflections.

Notes: Abstract Optical single transporter recording (OSTR) is an emerging technique for the fluorescence microscopic measurement of transport kinetics in membrane patches. Membranes are attached to transparent microarrays of cylindrical test compartments (TCs) ~0.1-100 mum in diameter and ~10-100 mum in depth. Transport across membrane patches that may contain single transporters or transporter populations is recorded by confocal microscopy. By these means transport of proteins through single nuclear pore complexes has been recorded at rates of 〈1 translocation/s. In addition to the high sensitivity in terms of measurable transport rates OSTR features unprecedented spatial selectivity and parallel processing. This article reviews the conceptual basis of OSTR and its realization. Applications to nuclear transport are summarized. The further development of OSTR is discussed and its extension to a diversity of transporters, including translocases and ATP-binding cassette (ABC) pumps, projected.

Notes: Abstract Since mid-1990, with cloning and identification of several families of natural killer (NK) receptors, research on NK cells began to receive appreciable attention. Determination of structures of NK cell surface receptors and their ligand complexes led to a fast growth in our understanding of the activation and ligand recognition by these receptors as well as their function in innate immunity. Functionally, NK cell surface receptors are divided into two groups, the inhibitory and the activating receptors. Structurally, they belong to either the immunoglobulin (Ig)-like receptor superfamily or the C-type lectin-like receptor (CTLR) superfamily. Their ligands are either members of class I major histocompatibility complexes (MHC) or homologs of class I MHC molecules. The inhibitory form of NK receptors provides the protective immunity through recognizing class I MHC molecules with self-peptides on healthy host cells. The activating, or the noninhibitory, NK receptors mediate the killing of tumor or virally infected cells through their specific ligand recognition. The structures of activating and inhibitory NK cell surface receptors and their complexes with the ligands determined to date, including killer immunoglobulin-like receptors (KIRs) and their complexes with HLA molecules, CD94, Ly49A, and its complex with H-2Dd, and NKG2D receptors and their complexes with class I MHC homologs, are reviewed here.

Notes: Abstract Recent years have witnessed a renaissance of fluorescence microscopy techniques and applications, from live-animal multiphoton confocal microscopy to single-molecule fluorescence spectroscopy and imaging in living cells. These achievements have been made possible not so much because of improvements in microscope design, but rather because of development of new detectors, accessible continuous wave and pulsed laser sources, sophisticated multiparameter analysis on one hand, and the development of new probes and labeling chemistries on the other. This review tracks the lineage of ideas and the evolution of thinking that have led to the actual developments, and presents a comprehensive overview of the field, with emphasis put on our laboratory's interest in single-molecule microscopy and spectroscopy.

Notes: Abstract The lamba integrase, or tyrosine-based family of site-specific recombinases, plays an important role in a variety of biological processes by inserting, excising, and inverting DNA segments. Flp, encoded by the yeast 2-mum plasmid, is the best-characterized eukaryotic member of this family and is responsible for maintaining the copy number of this plasmid. Over the past several years, structural and biochemical studies have shed light on the details of a common catalytic scheme utilized by these enzymes with interesting variations under different biological contexts. The emergence of new Flp structures and solution data provides insights not only into its unique mechanism of active site assembly and activity regulation but also into the specific contributions of certain protein residues to catalysis.

Notes: Abstract The past decade has witnessed increasingly detailed insights into the structural mechanism of the bacteriorhodopsin photocycle. Concurrently, there has been much progress within our knowledge pertaining to the lipids of the purple membrane, including the discovery of new lipids and the overall effort to localize and identify each lipid within the purple membrane. Therefore, there is a need to classify this information to generalize the findings. We discuss the properties and roles of haloarchaeal lipids and present the structural data as individual case studies. Lipid-protein interactions are discussed in the context of structure-function relationships. A brief discussion of the possibility that bacteriorhodopsin functions as a light-driven inward hydroxide pump rather than an outward proton pump is also presented.

Notes: Abstract G protein-coupled receptors (GPCRs) are integral membrane proteins that respond to environmental signals and initiate signal transduction pathways activating cellular processes. Rhodopsin is a GPCR found in rod cells in retina where it functions as a photopigment. Its molecular structure is known from cryo-electron microscopic and X-ray crystallographic studies, and this has reshaped many structure/function questions important in vision science. In addition, this first GPCR structure has provided a structural template for studies of other GPCRs, including many known drug targets. After presenting an overview of the major structural elements of rhodopsin, recent literature covering the use of the rhodopsin structure in analyzing other GPCRs will be summarized. Use of the rhodopsin structural model to understand the structure and function of other GPCRs provides strong evidence validating the structural model.

Notes: Abstract The coupling of high-performance mass spectrometry instrumentation with highly efficient chromatographic and electrophoretic separations has enabled rapid qualitative and quantitative analysis of thousands of proteins from minute samples of biological materials. Here, we review recent progress in the development and application of mass spectrometry-based techniques for the qualitative and quantitative analysis of global proteome samples derived from whole cells, tissues, or organisms. Techniques such as multidimensional peptide and protein separations coupled with mass spectrometry, accurate mass measurement of peptides from global proteome digests, and mass spectrometric characterization of intact proteins hold great promise for characterization of highly complex protein mixtures. Advances in chemical tagging and isotope labeling techniques have enabled quantitative analysis of proteomes, and highly specific isolation strategies have been developed aimed at selective analysis of posttranslationally modified proteins.

Notes: Residual dipolar couplings (RDCs) have recently emerged as a new tool in nuclear magnetic resonance (NMR) with which to study macromolecular structure and function in a solution environment. RDCs are complementary to the more conventional use of NOEs to provide structural information. While NOEs are local-distance restraints, RDCs provide long-range orientational information. RDCs are now widely utilized in structure calculations. Increasingly, they are being used in novel applications to address complex issues in structural biology such as the accurate determination of the global structure of oligonucleotides and the relative orientation of protein domains. This review briefly describes the theory and methods for obtaining RDCs and then describes the range of biological applications where RDCs have been used.

Notes: Views of how cell membranes are organized are presently changing. The lipid bilayer that constitutes these membranes is no longer understood to be a homogeneous fluid. Instead, lipid assemblies, termed rafts, have been introduced to provide fluid platforms that segregate membrane components and dynamically compartmentalize membranes. These assemblies are thought to be composed mainly of sphingolipids and cholesterol in the outer leaflet, somehow connected to domains of unknown composition in the inner leaflet. Specific classes of proteins are associated with the rafts. This review critically analyzes what is known of phase behavior and liquid-liquid immiscibility in model systems and compares these data with what is known of domain formation in cell membranes.

Notes: Turbulence affects the structure and motions of nearly all temperature and density regimes in the interstellar gas. This two-part review summarizes the observations, theory, and simulations of interstellar turbulence and their implications for many fields of astrophysics. The first part begins with diagnostics for turbulence that have been applied to the cool interstellar medium and highlights their main results. The energy sources for interstellar turbulence are then summarized along with numerical estimates for their power input. Supernovae and superbubbles dominate the total power, but many other sources spanning a large range of scales, from swing-amplified gravitational instabilities to cosmic ray streaming, all contribute in some way. Turbulence theory is considered in detail, including the basic fluid equations, solenoidal and compressible modes, global inviscid quadratic invariants, scaling arguments for the power spectrum, phenomenological models for the scaling of higher-order structure functions, the direction and locality of energy transfer and cascade, velocity probability distributions, and turbulent pressure. We emphasize expected differences between incompressible and compressible turbulence. Theories of magnetic turbulence on scales smaller than the collision mean free path are included, as are theories of magnetohydrodynamic turbulence and their various proposals for power spectra. Numerical simulations of interstellar turbulence are reviewed. Models have reproduced the basic features of the observed scaling relations, predicted fast decay rates for supersonic MHD turbulence, and derived probability distribution functions for density. Thermal instabilities and thermal phases have a new interpretation in a supersonically turbulent medium. Large-scale models with various combinations of self-gravity, magnetic fields, supernovae, and star formation are beginning to resemble the observed interstellar medium in morphology and statistical properties. The role of self-gravity in turbulent gas evolution is clarified, leading to new paradigms for the formation of star clusters, the stellar mass function, the origin of stellar rotation and binary stars, and the effects of magnetic fields. The review ends with a reflection on the progress that has been made in our understanding of the interstellar medium and offers a list of outstanding problems.

Notes: Observation of cooling neutron stars can potentially provide information about the states of matter at supernuclear densities. We review physical properties important for cooling such as neutrino emission processes and superfluidity in the stellar interior, surface envelopes of light elements owing to accretion of matter, and strong surface magnetic fields. The neutrino processes include the modified Urca process and the direct Urca process for nucleons and exotic states of matter, such as a pion condensate, kaon condensate, or quark matter. The dependence of theoretical cooling curves on physical input and observations of thermal radiation from isolated neutron stars are described. The comparison of observation and theory leads to a unified interpretation in terms of three characteristic types of neutron stars: high-mass stars, which cool primarily by some version of the direct Urca process; low-mass stars, which cool via slower processes; and medium-mass stars, which have an intermediate behavior. The related problem of thermal states of transiently accreting neutron stars with deep crustal burning of accreted matter is discussed in connection with observations of soft X-ray transients. Observations imply that some stars cool more rapidly than can be explained on the basis of nonsuperfluid neutron star models cooling via the modified Urca process, whereas other star cool less rapidly. We describe possible theoretical models that are consistent with observations.

Notes: We review recent theoretical results on the formation of the first stars in the universe, and emphasize related open questions. In particular, we discuss the initial conditions for Population III star formation, as given by variants of the cold dark matter cosmology. Numerical simulations have investigated the collapse and the fragmentation of metal-free gas, showing that the first stars were predominantly very massive. The exact determination of the stellar masses, and the precise form of the primordial initial mass function, is still hampered by our limited understanding of the accretion physics and the protostellar feedback effects. We address the importance of heavy elements in bringing about the transition from an early star formation mode dominated by massive stars to the familiar mode dominated by low-mass stars at later times. We show how complementary observations, both at high redshifts and in our local cosmic neighborhood, can be utilized to probe the first epoch of star formation.

Notes: Until the late 1990s the rich Hyades and the sparse UMa clusters were the only coeval, comoving concentrations of stars known within 60 pc of Earth. Both are hundreds of millions of years old. Then beginning in the late 1990s the TW Hydrae Association, the Tucana/Horologium Association, the beta Pictoris Moving Group, and the AB Doradus Moving Group were identified within ~60 pc of Earth, and the eta Chamaeleontis cluster was found at 97 pc. These young groups (ages 8-50 Myr), along with other nearby, young stars, will enable imaging and spectroscopic studies of the origin and early evolution of planetary systems.

Notes: GRS 1915+105-the first stellar-scale, highly relativistic jet source identified-is a key system for our understanding of the disc-jet coupling in accreting black hole systems. Comprehending the coupling between inflow and outflow in this source not only is important for X-ray binary systems but has a broader relevance for studies of active galactic nuclei and gamma-ray bursts. In this paper, we present a detailed review of the observational properties of the system, as established in the decade since its discovery. We attempt to place it in context by a detailed comparison with other sources, and construct a simple model for the disc-jet coupling, which may be more widely applicable to accreting black hole systems.

Notes: Abstract Drag reduction in wall-bounded flows can be achieved by transverse motions imposed by passive means, e.g., riblets, or by external forcing, such as wall oscillation or transverse traveling-wave excitation. In this article, we review possible physical mechanisms responsible for turbulent drag reduction and corresponding near-wall flow modification.

Notes: Abstract In this review we describe the aerodynamic problems that must be addressed in order to design a successful small aerial vehicle. The effects of Reynolds number and aspect ratio (AR) on the design and performance of fixed-wing vehicles are described. The boundary-layer behavior on airfoils is especially important in the design of vehicles in this flight regime. The results of a number of experimental boundary-layer studies, including the influence of laminar separation bubbles, are discussed. Several examples of small unmanned aerial vehicles (UAVs) in this regime are described. Also, a brief survey of analytical models for oscillating and flapping-wing propulsion is presented. These range from the earliest examples where quasi-steady, attached flow is assumed, to those that account for the unsteady shed vortex wake as well as flow separation and aeroelastic behavior of a flapping wing. Experiments that complemented the analysis and led to the design of a successful ornithopter are also described.

Notes: Abstract The issue of the physical mechanism(s) that control the efficiency with which the density field in stably stratified fluid is mixed by turbulent processes has remained enigmatic. Similarly enigmatic has been an explanation of the numerical value of ~0.2, which is observed to characterize this efficiency experimentally. We review recent work on the turbulence transition in stratified parallel flows that demonstrates that this value is not only numerically predictable but also that it is expected to be a nonmonotonic function of the Richardson number that characterizes preturbulent stratification strength. This value of the mixing efficiency appears to be characteristic of the late-time behavior of the turbulent flow that develops after an initially laminar shear flow has undergone the transition to turbulence through an intermediate instability of Kelvin-Helmholtz type.

Notes: Abstract Recent small-scale turbulence observations allow the mixing regimes in lakes, reservoirs, and other enclosed basins to be categorized into the turbulent surface and bottom boundary layers as well as the comparably quiet interior. The surface layer consists of an energetic wave-affected thin zone at the very top and a law-of-the-wall layer right below, where the classical logarithmic-layer characteristic applies on average. Short-term current and dissipation profiles, however, deviate strongly from any steady state. In contrast, the quasi-steady bottom boundary layer behaves almost perfectly as a logarithmic layer, although periodic seiching modifies the structure in the details. The interior stratified turbulence is extremely weak, even though much of the mechanical energy is contained in baroclinic basin-scale seiching and Kelvin waves or inertial currents (large lakes). The transformation of large-scale motions to turbulence occurs mainly in the bottom boundary and not in the interior, where the local shear remains weak and the Richardson numbers are generally large.

Notes: Abstract Increasing urbanization and concern about sustainability and quality of life issues have produced considerable interest in flow and dispersion in urban areas. We address this subject at four scales: regional, city, neighborhood, and street. The flow is one over and through a complex array of structures. Most of the local fluid mechanical processes are understood; how these combine and what is the most appropriate framework to study and quantify the result is less clear. Extensive and structured experimental databases have been compiled recently in several laboratories. A number of major field experiments in urban areas have been completed very recently and more are planned. These have aided understanding as well as model development and evaluation.

Notes: Abstract It is classically assumed that the far field of a round turbulent jet discharging into quiescent fluid has a unique behavior characterized only by its momentum flux. However, there is now considerable evidence that different discharge conditions at the jet nozzle exit can give rise to very different far-field flows. Perhaps the most striking examples of these are the bifurcating and blooming jets produced by appropriate combinations of controlled axial and circumferential excitations at the nozzle exit. With the right excitations, a jet can be made to divide into two separate jets (bifurcating jet), each of which carries half the axial momentum and spreads in a manner similar to a single jet. Trifurcating jets can also be produced. Other excitations can produce blooming jets, in which the jet explodes into a shower of vortex rings, producing a far-field flow that is quite unlike a normal unexcited jet. Bifurcating and blooming jets exhibit much greater mixing than normal jets, suggesting possible applications in flow control. This article summarizes our work on bifurcating and blooming jets, which began with our discovery of them in the early 1980s and continued through the mid- 1990s. One of us (D.E.P.) continued exploration of flow control using excited jets, first at the McDonnell Douglas Corporation, and more recently at the Georgia Institute of Technology. The key to flow control is the manipulation of the large vortical structures in the near field of the jet. Ultimately this work, and that of others, led to full-scale testing of jet engine exhaust mixing control. There it was shown that the jet temperature downstream of the engine can be very significantly reduced by application of well-designed and easily implemented excitation at the engine discharge, thereby solving problems encountered during ground operations. Related jet control work by other investigators is included in this review.

Notes: Abstract The recent progress in three-dimensional boundary-layer stability and transition is reviewed. The material focuses on the crossflow instability that leads to transition on swept wings and rotating disks. Following a brief overview of instability mechanisms and the crossflow problem, a summary of the important findings of the 1990s is given.

Notes: Abstract Cyclooxygenases-1 and -2 (COX-1 and COX-2, also known as prostaglandin H2 synthases-1 and -2) catalyze the committed step in prostaglandin synthesis. COX-1 and -2 are of particular interest because they are the major targets of nonsteroidal antiinflammatory drugs (NSAIDs) including aspirin, ibuprofen, and the new COX-2-selective inhibitors. Inhibition of the COXs with NSAIDs acutely reduces inflammation, pain, and fever, and long-term use of these drugs reduces the incidence of fatal thrombotic events, as well as the development of colon cancer and Alzheimer's disease. In this review, we examine how the structures of COXs relate mechanistically to cyclooxygenase and peroxidase catalysis and how alternative fatty acid substrates bind within the COX active site. We further examine how NSAIDs interact with COXs and how differences in the structure of COX-2 result in enhanced selectivity toward COX-2 inhibitors.

Notes: Abstract Understanding the action of enzymes on an atomistic level is one of the important aims of modern biophysics. This review describes the state of the art in addressing this challenge by simulating enzymatic reactions. It considers different modeling methods including the empirical valence bond (EVB) and more standard molecular orbital quantum mechanics/molecular mechanics (QM/MM) methods. The importance of proper configurational averaging of QM/MM energies is emphasized, pointing out that at present such averages are performed most effectively by the EVB method. It is clarified that all properly conducted simulation studies have identified electrostatic preorganization effects as the source of enzyme catalysis. It is argued that the ability to simulate enzymatic reactions also provides the chance to examine the importance of nonelectrostatic contributions and the validity of the corresponding proposals. In fact, simulation studies have indicated that prominent proposals such as desolvation, steric strain, near attack conformation, entropy traps, and coherent dynamics do not account for a major part of the catalytic power of enzymes. Finally, it is pointed out that although some of the issues are likely to remain controversial for some time, computer modeling approaches can provide a powerful tool for understanding enzyme catalysis.

Notes: The effect of force on the thermodynamics and kinetics of reactions is described. The key parameters are the difference in end-to-end distance between reactant and product for thermodynamics, and the distance to the transition state for kinetics. I focus the review on experimental results on force unfolding of RNA. Methods to measure Gibbs free energies and kinetics for reversible and irreversible reactions are described. The use of the worm-like-chain model to calculate the effects of force on thermodynamics and kinetics is illustrated with simple models. The main purpose of the review is to describe the simple experiments that have been done so far, and to encourage more people to enter a field that is new and full of opportunities.

Notes: The structural elucidation of clear but distant homologs of actin and tubulin in bacteria and GFP labeling of these proteins promises to reinvigorate the field of prokaryotic cell biology. FtsZ (the tubulin homolog) and MreB/ParM (the actin homologs) are indispensable for cellular tasks that require the cell to accurately position molecules, similar to the function of the eukaryotic cytoskeleton. FtsZ is the organizing molecule of bacterial cell division and forms a filamentous ring around the middle of the cell. Many molecules, including MinCDE, SulA, ZipA, and FtsA, assist with this process directly. Recently, genes much more similar to tubulin than to FtsZ have been identified in Verrucomicrobia. MreB forms helices underneath the inner membrane and probably defines the shape of the cell by positioning transmembrane and periplasmic cell wall-synthesizing enzymes. Currently, no interacting proteins are known for MreB and its relatives that help these proteins polymerize or depolymerize at certain times and places inside the cell. It is anticipated that MreB-interacting proteins exist in analogy to the large number of actin binding proteins in eukaryotes. ParM (a plasmid-borne actin homolog) is directly involved in pushing certain single-copy plasmids to the opposite poles by ParR/parC-assisted polymerization into double-helical filaments, much like the filaments formed by actin, F-actin. Mollicutes seem to have developed special systems for cell shape determination and motility, such as the fibril protein in Spiroplasma.

Notes: Molecular motions are widely regarded as contributing factors in many aspects of protein function. The enzyme dihydrofolate reductase (DHFR), and particularly that from Escherichia coli, has become an important system for investigating the linkage between protein dynamics and catalytic function, both because of the location and timescales of the motions observed and because of the availability of a large amount of structural and mechanistic data that provides a detailed context within which the motions can be interpreted. Changes in protein dynamics in response to ligand binding, conformational change, and mutagenesis have been probed using numerous experimental and theoretical approaches, including X-ray crystallography, fluorescence, nuclear magnetic resonance (NMR), molecular dynamics simulations, and hybrid quantum/classical dynamics methods. These studies provide a detailed map of changes in conformation and dynamics throughout the catalytic cycle of DHFR and give new insights into the role of protein motions in the catalytic activity of this enzyme.

Notes: The genomics revolution has provided a deluge of new targets for drug discovery. To facilitate the drug discovery process, many researchers are turning to fragment-based approaches to find lead molecules more efficiently. One such method, Tethering1, allows for the identification of small-molecule fragments that bind to specific regions of a protein target. These fragments can then be elaborated, combined with other molecules, or combined with one another to provide high-affinity drug leads. In this review we describe the background and theory behind Tethering and discuss its use in identifying novel inhibitors for protein targets including interleukin-2 (IL-2), thymidylate synthase (TS), protein tyrosine phosphatase 1B (PTP-1B), and caspases.

Notes: Recent work is extending the methodology of X-ray crystallography to the structure determination of noncrystalline specimens. The phase problem is solved using the oversampling method, which takes advantage of "continuous" diffraction patterns from noncrystalline specimens. Here we review the principle of this newly developed technique and discuss the ongoing experiments of imaging nonperiodic objects, such as cells and cellular structures, using coherent and bright X rays produced by third-generation synchrotron sources. In the longer run, the technique may be applicable to image single biomolecules using anticipated X-ray free electron lasers. Here, computer simulations have so far demonstrated two important steps: (a) by using an extremely intense femtosecond X-ray pulse, a diffraction pattern can be recorded from a macromolecule before radiation damage manifests itself; and (b) the phase information can be retrieved in an ab initio fashion from a set of calculated noisy diffraction patterns of single protein molecules.

Notes: Topoisomerases are enzymes that use DNA strand scission, manipulation, and rejoining activities to directly modulate DNA topology. These actions provide a powerful means to effect changes in DNA supercoiling levels, and allow some topoisomerases to both unknot and decatenate chromosomes. Since their initial discovery over three decades ago, researchers have amassed a rich store of information on the cellular roles and regulation of topoisomerases, and have delineated general models for their chemical and physical mechanisms. Topoisomerases are now known to be necessary for the survival of cellular organisms and many viruses and are rich clinical targets for anticancer and antimicrobial treatments. In recent years, crystal structures have been obtained for each of the four types of topoisomerases in a number of distinct conformational and substrate-bound states. In addition, sophisticated biophysical methods have been utilized to study details of topoisomerase reaction dynamics and enzymology. A synthesis of these approaches has provided researchers with new physical insights into how topoisomerases employ chemistry and allostery to direct the large-scale molecular motions needed to pass DNA strands through each other.

Notes: Emerging methods in cryo-electron microscopy allow determination of the three-dimensional architectures of objects ranging in size from small proteins to large eukaryotic cells, spanning a size range of more than 12 orders of magnitude. Advances in determining structures by "single particle" microscopy and by "electron tomography" provide exciting opportunities to describe the structures of subcellular assemblies that are either too large or too heterogeneous to be investigated by conventional crystallographic methods. Here, we review selected aspects of progress in structure determination by cryo-electron microscopy at molecular resolution, with a particular emphasis on topics at the interface of single particle and tomographic approaches. The rapid pace of development in this field suggests that comprehensive descriptions of the structures of whole cells and organelles in terms of the spatial arrangements of their molecular components may soon become routine.

Notes: F1-ATPase is a rotary motor made of a single protein molecule. Its rotation is driven by free energy obtained by ATP hydrolysis. In vivo, another motor, Fo, presumably rotates the F1 motor in the reverse direction, reversing also the chemical reaction in F1 to let it synthesize ATP. Here we attempt to answer two related questions, How is free energy obtained by ATP hydrolysis converted to the mechanical work of rotation, and how is mechanical work done on F1 converted to free energy to produce ATP? After summarizing single-molecule observations of F1 rotation, we introduce a toy model and discuss its free-energy diagrams to possibly answer the above questions. We also discuss the efficiency of molecular motors in general.

Notes: Mass spectrometry provides key tools for the analysis of proteins. New types of mass spectrometers that provide enhanced capability to discover protein identities and perform improved proteomic experiments are discussed. Handling the complex mixtures of peptides and proteins generated from protein complexes and whole cells requires multidimensional separations; several forms of separation are discussed. Applications of mass spectrometry-based approaches for contemporary proteomic analyses are described.

Notes: Nucleic acids are characterized by a vast structural variability. Secondary structural conformations include the main polymorphs A, B, and Z, cruciforms, intrinsic curvature, and multistranded motifs. DNA secondary motifs are stabilized and regulated by the primary base sequence, contextual effects, environmental factors, as well as by high-order DNA packaging modes. The high-order modes are, in turn, affected by secondary structures and by the environment. This review is concerned with the flow of structural information among the hierarchical structural levels of DNA molecules, the intricate interplay between the various factors that affect these levels, and the regulation and physiological significance of DNA high-order structures.

Notes: The galaxies of the Local Group serve as important laboratories for understanding the physics of massive stars. Here I discuss what is involved in identifying various kinds of massive stars in nearby galaxies: the hydrogen-burning O-type stars and their evolved He-burning evolutionary descendants, the luminous blue variables, red supergiants, and Wolf-Rayet stars. Primarily I review what our knowledge of the massive star population in nearby galaxies has taught us about stellar evolution and star formation. I show that the current generation of stellar evolutionary models do well at matching some of the observed features and provide a look at the sort of new observational data that will provide a benchmark against which new models can be evaluated.

Notes: The first law of theoretical physics, the Newtonian law of gravitation, relies on the concept of action at a distance. The success of this law led to the concept being applied to electricity and magnetism, which were next to be explored in depth. Here the action at a distance had a limited success and ultimately had to be abandoned in favor of the increasingly more popular field theory. Nevertheless, in the 1940s, an attempt was made to revive the concept of action at a distance in a relativistically invariant way by Wheeler & Feynman (1945, 1949). It inspired a series of investigations in both electrodynamics and gravity in which the field concept was not used but the interaction was described as taking place directly between particles. As it impinged very intimately on cosmology, Hoyle was keenly interested in it. This review discusses the work by Hoyle, the author, and others on the development of electrodynamics and gravitation as direct particle theories. In this review, the author discusses how the work was started and went through stages of increasing sophistication, e.g., extending the Wheeler-Feynman electrodynamics to curved spacetime, its consequences in different cosmologies, and the issues arising from its quantization. The resolution of ultraviolet divergences in quantum electrodynamics is also briefly discussed. The parallel development of a Machian theory of gravitation followed the lead from electrodynamics. In both theories one sees a strong link between the large-scale structure of the universe and local physics, as might be expected from an action-at-a-distance framework.

Notes: Targeted laboratory astrophysics measurements are being conducted to address the needs of X-ray astronomy. The measurements are producing large sets of reliable atomic data, which include ionization and recombination cross sections for charge balance calculations, as well as line lists, excitation cross sections, and dielectronic recombination rates for interpreting X-ray line formation. Additional experiments focus on resolving specific puzzles posed by astrophysical observations, as well as on calibrating existing and developing new X-ray line diagnostics. We discuss the types of data produced and illustrate how the laboratory measurements support such missions as ASCA, EUVE, Chandra, XMM, and ASTRO-E2.

Notes: Photoionized clouds are ubiquitous. They define the endpoints of stellar evolution (H II regions and planetary nebulae), constitute the interstellar and intergalactic media, and are found in high redshift quasars and star-forming galaxies. The spectra of these objects are dominated by emission lines that are sensitive to details of the emitting gas. These details include the microscopic atomic processes that cause the gas to glow; the density, composition, and temperature of the gas; and the radiation field of the central continuum source. Large-scale numerical codes that incorporate all the needed physics and predict the observed spectrum have become essential tools in understanding these objects. This article reviews the current status of the numerical simulations of emitting gas, with particular emphasis on photoionized clouds and the underlying simplicity that governs these nebulae; the types of questions that can be addressed by today's codes; and the big questions that remain unanswered.

Notes: Meteorites and interplanetary dust particles contain presolar stardust grains: solid samples of stars that can be studied in the laboratory. The stellar origin of the grains is indicated by enormous isotopic ratio variations compared with Solar System materials, explainable only by nuclear reactions occurring in stars. Known presolar phases include diamond, SiC, graphite, Si3N4, Al2O3, MgAl2O4, CaAl12O19, TiO2, Mg(Cr,Al)2O4, and most recently, silicates. Subgrains of refractory carbides (e.g., TiC), and Fe-Ni metal have also been observed within individual presolar graphite grains. We review the astrophysical implications of these grains for the sciences of nucleosynthesis, stellar evolution, grain condensation, and the chemical and dynamic evolution of the Galaxy. Unique scientific information derives primarily from the high precision (in some cases 〈1%) of the measured isotopic ratios of large numbers of elements in single stardust grains. Stardust science is just now reaching maturity and will play an increasingly important role in nucleosynthesis applications.

Notes: This chapter reviews the properties of faint IR-selected field galaxies and the extremely red color-selected populations in particular. These populations are a mix of passively evolving stellar systems and heavily obscured star-forming galaxies. The star-forming component appears to constitute 20-50% of the population depending on the magnitude and color cuts employed. The remaining objects are a mix of passively evolving ellipticals and early-type disk galaxies. The passively evolving red galaxies are strongly clustered in space and are likely the high-mass high-luminosity end of the elliptical galaxy progenitor population at redshifts between one and two. These galaxies have masses and space densities that appear to be in conflict with late-forming hierarchical galaxy-formation models. The red galaxies appear to be a population that is distinct from the moderately star-forming Lyman-Break galaxies but may be related to the starburst population at z 〉 2 seen in deep submillimeter surveys.

Notes: Abstract The modern study of a crowd as a flowing continuum is a recent development. Distinct from a classical fluid because of the property that a crowd has the capacity to think, interesting new physical ideas are involved in its study. An appealing property of a crowd in motion is that the nonlinear, time-dependent, simultaneous equations representing a crowd are conformably mappable. This property makes many interesting applications analytically tractable. In this review examples are given in which the theory has been used to provide possible assistance in the annual Muslim Hajj, to understand the Battle of Agincourt, and, surprisingly, to locate barriers that actually increase the flow of pedestrians above that when there are no barriers present. Modern developments may help prevent some of the approximately two thousand deaths that annually occur in accidents owing to crowding.The field of crowd motion, that is, the field of "thinking fluids," is an intriguing area of research with great promise.

Notes: Abstract The recent avalanche of research activity in the field of granular matter has yielded much progress. The use of state-of-the-art (and other) computational and experimental methods has led to the discovery of new states and patterns and enabled detailed tests of theories and models. The application of statistical mechanical methods and phenomenology has contributed to the understanding of the microscopic a nd macroscopic properties of granular systems. Some previously open problems seem to be solved. Fluidized granular systems (rapid granular flows), recently referred to as granular gases, are often modeled by hydrodynamic equations of motion, some of which are based on systematic expansions applied to the pertinent Boltzmann equation. The undeniable success of granular hydrodynamics is somewhat surprising in view of the lack of scale separation in these systems and the neglect of certain correlations in most derivations of the hydrodynamic equations. Microstructures have been recognized as key features of granular gases; explanations for their existence have been proposed, and many of their properties elucidated. Granular-gas multistability can often be traced back to microstructure dynamics. In spite of these and other impressive advances, this field still poses serious challenges.

Notes: Abstract Recent advances in achieving textbook multigrid efficiency for fluid simulations are presented. Textbook multigrid efficiency is defined as attaining the solution to the governing system of equations in a computational work that is a small multiple of the operation counts associated with discretizing the system. Strategies are reviewed to attain this efficiency by exploiting the factorizability properties inherent to a range of fluid simulations, including the compressible Navier-Stokes equations. Factorizability is used to separate the elliptic and hyperbolic factors contributing to the target system; each of the factors can then be treated individually and optimally. Boundary regions and discontinuities are addressed with separate (local) treatments. New formulations and recent calculations demonstrating the attainment of textbook efficiency for aerodynamic simulations are shown.