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  • Polymer and Materials Science  (6)
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  • 1
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 33 (1993), S. 1167-1172 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular dynamics algorithm (MD), which simulates intramolecular motions on the subnanosecond timescale, has been modified to allow the investigation of slow conformational transitions that do not necessarily occur spontaneously in MD simulations. The method is designated CONTRA MD (CONformational TRAnsitions by Molecular Dynamics with minimum biasing). The method requires the prior definition of a single conformational variable that is required to vary monotonically from an initial conformation to a final target conformation. The simulation is broken up into a series of short free MD segments, and we determine, after each segment of MD, whether or not the system has evolved toward the final conformation. Those segments that do not move the system in that direction are deleted. Those that do move it toward the final conformation are patched together sequentially to generate a single representative trajectory along the transition pathway. The CONTRA MD method is demonstrated first by application to the simultaneous C2′-endo to C3′-endo repucker and anti to syn N-glycosidic torsion transitions in 2′-deoxyadenosine and then to the large-scale bending in phenylalanine transfer RNA. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
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  • 2
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Poly(dimethyldiallylammonium chloride) (PDMDAAC) exhibits a strong electrostatic interaction with bovine serum albumin (BSA) at pH 8.0 in 0.16M NaCl. Electrophoretic, dynamic, and static light scattering suggest that the mode of binding of BSA to PDMDAAC depends upon the weight concentration ratio (r) of BSA to PDMDAAC. When r is smaller than ca. 10, the system exhibits characteristics of cooperative binding, in that the BSA molecules are inhomogeneously distributed among the polymer chains, and free PDMDAAC molecules coexist with complex. When r reaches ca. 10, the amount of free PDMDAAC is too small to be observed. Further increase in r leads to a secondary binding process along with an increase in the amount of free protein. Hydrophobic interactions among the bound BSA are proposed as the driving force for the cooperative binding. © 1996 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Journal of Polymer Science Part A-2: Polymer Physics 7 (1969), S. 433-462 
    ISSN: 0449-2978
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The intrachain and interchain vibrations below 900 cm-1 of polydimethylsiloxane (PDMS) have been studied by slow neutron inelastic scattering. A composite motion observed at +25°C for the methyl groups corresponds to nearly free rotation about the threefold axis of symmetry together with a large-amplitude rotation of the entire methyl group. At -123°C, rotation about the threefold axis evolves to a torsional oscillation. The large-amplitude rotation evolves to the skeletal vibrations of a helical conformation. Vestiges of the cooperative skeletal vibrations of the conformation at -123°C persist into the 25°C spectrum. The results indicate the presence of interrupted helical conformations at 25°C, which result from thermal disordering of the low temperature helices. The effects of crosslinking, low molecular-weight oils, and silica filler on the freedom of the methyl group motions and on skeletal vibrations have been determined. The effects of different crosslinking agents and different relative amounts of filler and oil on both the macroscopic physical properties and the observed molecular motions of PDMS can also be interpreted in terms of an interrupted helix.
    Additional Material: 16 Ill.
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  • 4
    ISSN: 0948-1907
    Keywords: Yttrium ; Yttria ; β-Diketonate compounds ; CVD ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The preparation of [Y(tmhd)3 · H2O]2, Y(tmhd)3 and [Y(tmhd)3]2 (tmhd = 2,2,6,6-tetramethylheptane-3,5-dionate; tmod = 2,2,7-trimethyloctane-3,5-dionate) are described. These compounds have been characterized by 1H and 13C NMR, IR, UV/vis, TGA and GC/MS techniques. Crystal data include: [Y(tmhd)3 · H2O]2, Space Group P1, a = 11.6 Å, b = 14.6 Å, c = 14.9 Å, α = 60.5°, β = 63.1°, γ = 73.3°, V = 1937 Å3, z = 2, dc = 1.095, refcoll = 7165, refind = 7165, refsig = 4923, R = 7.0 %, Rw = 8.8 %; [Y(tmod)3]2, Space Group P21/n, a = 13.0 Å, b = 15.4 Å, c = 18.3 Å, β = 91.5°, V = 3670 Å3, z = 4, dc = 1.156, refcoll = 6642, refind = 6642, refsig = 2649, R = 10.6 %, Rw = 10.3 %. The vapor pressures of the compounds are discussed in the light of ligand symmetry concerns. Chemical vapor deposition experiments with these compounds produced films which were characterized by XRD, SEM, ESCA and surface profilometry. Film deposit composition and morphology are related to deposition ambient.
    Additional Material: 12 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Polymer Science 24 (1957), S. 387-400 
    ISSN: 0022-3832
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Permeability constants at four temperatures for twelve organic solvents in three polyethylenes and one electron-irradiated polyethylene are reported, together with some swelling data, and compared with data on N2, O2, CO2, and CH3Br. Irradiation appears to increase permeability and solubility coefficients for large penetrants at low temperatures, decreases the permeability coefficients of small penetrants at all temperatures, has little effect on the solubility coefficients of small penetrants, and tends to decrease both permeability and solubility coefficients of large penetrants at high temperatures. In almost every case irradiation decreased both Ep and P0 \documentclass{article}\pagestyle{empty}\begin{document}$ (P = P_0 e^{ - E_p /RT} ); $\end{document} and there exists a temperature, T(inversion) = ΔEp/R(Δ ln P0) at which the permeability constants of a penetrant in polyethylene and irradiated polyethylene are equal. These inversion temperatures tend to increase with increasing polarity of the penetrant. To account for these observations, it seems sufficient to assume that irradiation decreases crystallinity and increases crosslinking, that an increase in polymer crystallinity is accompanied by an increase in the quasicrystalline-like character of amorphous regions, and that small penetrants may dissolve, and diffuse, through the crystalline regions of polyethylene. It is postulated that activated diffusion in polyethylene induces structural changes in the polymer not unlike local melting. An explanation is given for the observation that flexible molecules tend to have small frequency factors compared to rigid molecules of similar activation energy. And a simple, particle-in-a-box model is proposed for diffusion of small penetrants in a crosslinked polymer. This model predicts that irradiation should leave Ep unchanged, and should decrease P0, by nearly the same factor for all penetrants at all temperatures, very much as observed for N2, O2, and CO2.
    Additional Material: 5 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Propellants, Explosives, Pyrotechnics 10 (1985), S. 1-4 
    ISSN: 0721-3115
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The visible spectra, color data and output powers from standard U.S. Navy red, green and yellow signal flares are presented. The spectra were taken under essentially identical conditions on actual inservice U.S. Navy devices. The dominant emissions accounting for the output power in the flares are from the molecular bands of the alkaline earth oxides, hydroxides and chlorides in the red and green flares and from atomic sodium in the yellow flare.
    Additional Material: 3 Ill.
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