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  • Mineralogical Society of Great Britain and Ireland  (3)
  • Wiley-Blackwell  (2)
  • American Association for the Advancement of Science  (1)
  • 1
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithms for a broad range of methods commonly used in computational chemistry. To facilitate this, we developed a shared nonuniform access memory model which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines. In addition to this specific focus on parallelization, a substantial effort has been made to simplify the general problem of large-scale software development, which is common to many research groups. We find that this simplification can be achieved through judicious use of ideas from the computer science field of software engineering in the design and implementation of the program with minimal extra effort on the part of the chemist. © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An SCF calculation has been performed on C63H113N11O12, a derivative of the immuno-suppressive drug cyclosporin, using a 3-21G basis set and a Direct SCF method. A distributed multipole analysis has been performed on the resulting charge density to give a set of multipoles at each atomic site, which are used to calculate the electrostatic potential around the molecule. The potential maxima and minima on the accessible surface of the molecule are compared with those predicted using the corresponding Mulliken charges, and also using a potential-derived point-charge model based on the force-field of Kollman et al. The Mulliken charges give a misleading picture of the electrostatic potential around this peptide. The potential-derived charges give results which are in far better agreement with the ab initio distributed multipole model, despite being derived from calculations on smaller molecules with different basis sets and geometries. The limitations of point-charge models for describing the electrostatic interactions of polypeptides are discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Publication Date: 2004-12-01
    Description: The low-frequency mechanical properties of pure and Ca-doped lead orthophosphate, (Pb1–xCax)3(PO4)2, have been studied using simultaneous dynamical mechanical analysis, X-ray diffraction (XRD), and optical video microscopy in the vicinity of the first-order ferroelastic phase transition. Both samples show mechanical softening at T 〉 Tc, which is attributed to the presence of dynamic short-range order and microdomains. Stress-induced nucleation of the low-temperature ferroelastic phase within the hightemperature paraelastic phase was observed directly via optical microscopy at T ≈ Tc. Phase coexistence is associated with rapid mechanical softening and a peak in attenuation, P1, that varies systematically with heating rate and measuring frequency. A second peak, P2, occurs ≈3–5°C below Tc, accompanied by a rapid drop in the rate of mechanical softening. This is attributed to the change in mode of anelastic response from the displacement of the paraelastic/ferroelastic phase interface to the displacement of domain walls within the ferroelastic phase. Both the advancement/retraction of needles (W walls) and wall translation/rotation (W′ walls) modes of anelastic response were identified by optical microscopy and XRD. A third peak, P3, occurring ≈ 15°C below Tc, is attributed to the freezing-out of local flip disorder within the coarse ferroelastic domains. A fourth peak, P4, occurs at a temperature determined by the amplitude of the dynamic force. This peak is attributed to the crossover between the saturation (high temperature) and the superelastic(low temperature) regimes. Both samples display large superelastic softening due to domain wall sliding in the ferroelastic phase. Softening factors of 20 and 5 are observed in the pure and doped samples, respectively, suggesting that there is a significant increase in the intrinsic elastic constants (and hence the restoring force on a displaced domain wall) with increasing Ca content. No evidence for domain freezing was observed down to −150°C in either sample, although a pronounced peak in attenuation, P5, at T ≈ −100°C is tentatively attributed to the interaction between domain walls and lattice defects.Both samples show similar high values of attenuation within the domain-wall sliding regime. It is concluded that the magnitude of attenuation for ferroelastic materials in this regime is determined by the intrinsic energy dissipation caused by the wall-phonon interaction, and not by the presence of lattice defects. This will have a large impact on attempts to predict the effect of domain walls on seismic properties of mantle minerals at high temperature and pressure.
    Print ISSN: 0026-461X
    Electronic ISSN: 1471-8022
    Topics: Geosciences
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  • 4
    Publication Date: 2000-04-01
    Description: Phase relations along the join bornite (Cu5FeS4)-digenite (Cu8.52Fe0.12S4.88) have been redefined using a combination of in situ high-resolution neutron diffraction and differential scanning calorimetry (DSC). Time-of-flight neutron diffraction patterns were collected on a synthetic sample of bn90 at 16 temperatures between 35 and 350°C. This data is compared with data from a natural end-member bornite sample obtained in an earlier study under identical conditions. Phase relations along the bornite-digenite join are inferred from the temperature evolution of the lattice parameters and the intensity of subcell and supercell reflections of coexisting phases.The DSC scans over the temperature range 50–300°C were performed on a natural digenite sample and samples synthesized at 5 mol.% intervals along the join Cu5FeS4-Cu9S5. The thermal anomalies are correlated with structural phase transitions in componen phases and the solvus temperature for each bulk composition. A phase diagram topology is defined, which was consistent with both diffraction and calorimetric data, but in marked contrast to previous diagrams, shows a consolute point at X = Cu5FeS4 and T = 265°C. This temperature corresponds to that of the tricritical intermediate-high transition in bornite. Isothermal annealing experiments carried out on synthetic starting materials for up to 7 months showed coarsening behaviour consistent with the revised phase diagram topology.
    Print ISSN: 0026-461X
    Electronic ISSN: 1471-8022
    Topics: Geosciences
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  • 5
    Publication Date: 2007-12-01
    Description: The systematics of cation ordering in binary spinel solid solutions have been investigated using an interatomic potential model combined with Monte Carlo simulations. The formalism to describe a system containing three cation species ordering over two non-equivalent sub-lattices is developed and the method applied to the MgAl2O4-FeAl2O4 binary solid solution. Our results compare favourably with experimental measurements of site-occupancy data, although the experiments display a slightly larger degree of non-ideality than the simulations. A possible kinetic origin of the non-ideal behaviour was examined by performing simulations in which only exchange of Mg and Fe2+ between tetrahedral and octahedral sites was permitted below the Al-blocking temperature of 1160 K. This approach improves the agreement with the experimental site occupancies, and suggests that the blocking temperature for moving Mg and Fe2+ between tetrahedral and octahedral sites is significantly lower than for moving Al
    Print ISSN: 0026-461X
    Electronic ISSN: 1471-8022
    Topics: Geosciences
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  • 6
    Publication Date: 1975-02-14
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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