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  • 1
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulation of Macromolecular Interactions in Solution: Poly(.gamma.-benzyl glutamate) in Dimethylformamide and Tetrahydrofuran (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 3831-3841 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00115a013
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation study of poly(.gamma.-benzyl L-glutamate) in dimethylformamide (1994)
    s.l. : American Chemical Society
    Macromolecules 27 (1994), S. 472-482 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00080a022
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulation of Syndio- and Isotactic Poly(methyl methacrylate) in Benzene (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 1778-1785 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00110a009
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  • 4
    Electronic Resource
    Electronic Resource
    Nematic behavior of reversibly polymerizing proteins (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5094-5101 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The nematic behavior exhibited by a variety of amphiphiles is driven by the coupling between the growth and alignment of elongated aggregates. We have previously studied these systems using a model derived from lattice combinatorics, with attendant restriction of particle orientations to the three mutually orthogonal lattice axes. In this work we present a generalization of the above model for rod-like aggregates with a continuum of orientations. Overall, the calculated phase diagrams are similar to those obtained earlier for discrete orientations. This includes the second order isotropic-to-nematic transition in the weak aggregation regime. However, the nematic-to-nematic transition, obtained previously for intermediate aggregation strength, is not reproduced. We also consider the consequences of solvent filled spaces in the aggregates. Increasing the effective excluded volume of the solute by this mechanism causes the isotropic-to-nematic transition to shift to lower concentrations. This response of the phase behavior to the incorporation of solvent in the aggregate is important for the interpretation of experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456692
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  • 5
    Electronic Resource
    Electronic Resource
    X-ray scattering study and molecular simulation of glass forming liquids: Propylene carbonate and salol (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4751-4762 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Wide angle x-ray scattering and classical molecular-dynamics simulations were employed to study structural and dynamic properties of two low-molecular weight glass-forming liquids, propylene carbonate, and salol. We observe pronounced changes in the liquid structure as a function of temperature in a wide temperature range bracketing the glass transition temperature. The experimental and simulation results compare the x-ray scattering from the liquid slightly and far above the experimental glass transition temperature, Tgexp. The simulations largely reproduce the characteristic behavior of the experimental x-ray intensities, which is interpreted in terms of clusterlike heterogeneities forming in the liquid as Tgexp is approached. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1288907
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  • 6
    Electronic Resource
    Electronic Resource
    Swelling of a model network: A Gibbs-ensemble molecular dynamics study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 5480-5487 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We perform molecular simulations to study the swelling of a model network in contact with different chain-like solvents. The method is Gibbs-ensemble molecular dynamics, which is a molecular dynamics implementation of the concept underlying the Gibbs-ensemble Monte Carlo method. We simulate swelling isotherms for three coarse-grained solvents with one (S1), six (S6), and twelve (S12) centers in the high pressure regime at supercritical temperatures. The simulated swelling isotherms of the S1-solvent exhibit a maximum near the critical pressure which decreases and shifts towards higher pressures with increasing temperature. Based on a modified Flory–Huggins approach, a set of numerically soluble equations is derived in order to reproduce the simulated isotherms. The resulting theoretical isotherms are in very good qualitative agreement with the simulations. Comparison of the different solvents shows also that the swelling ratio decreases when the chain length of the solvent increases. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481114
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  • 7
    Electronic Resource
    Electronic Resource
    Simulated phase behavior of reversibly assembled polymers (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6917-6924 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We perform molecular dynamics simulations to model the self-organization and phase behavior of reversibly aggregated linear model polymers. In our model the monomers interact via a Lennard-Jones-type potential with anisotropic attraction. In addition to the usual Lennard-Jones parameters the monomers are characterized by a unit vector assigning an orientation to each monomer. Our model potential allows one to control the monomer coupling and thus the aggregate flexibility. We examine the dependence of the polymer length distribution and the orientational as well as the translational ordering on monomer density, chain flexibility, and temperature. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481320
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  • 8
    Electronic Resource
    Electronic Resource
    On the origin of dynamic heterogeneities in glass-forming liquids (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 10177-10182 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We employ classical Molecular Dynamics simulations to study the cooperative dynamics of two low molecular weight glass-formers, propylene carbonate and salol. The length scales of dynamic heterogeneities are estimated. After appropriate scaling both glass-formers display a similar temperature dependence of this length scale. Local structural properties like density, regularity, and potential energy are correlated with different local dynamical observables. We find that the dynamic heterogeneities are most strongly related to the local potential energy. To obtain an optimum correlation the local dynamics has to be characterized by the residence time. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480368
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  • 9
    Electronic Resource
    Electronic Resource
    Dynamic heterogeneities of translational and rotational motion of a molecular glass former from computer simulations (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 4514-4522 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We employ classical molecular dynamics simulations to study the rotational and translational dynamics of propylene carbonate. The homogeneous and heterogeneous contributions to the nonexponential relaxation are studied. The non-Gaussian parameter is found to be strongly correlated with the degree of heterogeneity. Furthermore the coupling between translational and rotational motion is investigated. A dimensionless coupling constant is introduced which is found to increase with increasing time scale and decreasing temperature. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478334
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  • 10
    Electronic Resource
    Electronic Resource
    Erratum: Molecular dynamics simulations of ordered alkane chains physisorbed on graphite [J. Chem. Phys. 96, 6213 (1992)] (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1756-1757 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465125
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