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  • 1
    Electronic Resource
    Electronic Resource
    Phase equilibria in polydisperse fluids (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4456-4467 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Gibbs simulation technique has been extended to calculate the phase equilibria of fluids of particles exhibiting variable polydispersity, such as micellar solutions. The density-temperature sections of the phase diagrams and the distribution of particle sizes in the coexisting phases have been calculated for two very simple model fluids. In the first model of size polydispersity, spherical particles of different additive diameters interact through a Lennard–Jones potential and the underlying, or low-density, distribution of particle sizes is a Gaussian characterized by a standard deviation, s. In the second model the well depth associated with each particle is additionally correlated with the diameter. In the case of size polydispersity, with s=0.03 and 0.05 (typical of the degree of polydispersity in spherical micelles close to the critical micelle concentration), we observe no change in the phase envelope from that of the monodisperse fluid. At s=0.2 there is a significant shift in the coexisting "liquid'' density to smaller values. On average the particles in the liquid phase are larger than those in the "vapor'' phase. The balance of attractive and repulsive forces causes particles in the coexisting liquid phase to increase their average size, and then decrease, in moving from the critical point to the triple point. For size polydispersity the packing fraction of the coexisting phases is independent of the degree of polydispersity. Inclusion of the energy correlation in the model magnifies the effects observed with pure size polydispersity. Moreover, the packing fraction at coexistence is now a strong function of polydispersity. These results constitute the first simulations of phase equilibria in polydisperse fluids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457756
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of a Langmuir–Blodgett film (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8390-8401 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and dynamics of a Langmuir–Blodgett film of stearic acid, physisorbed on graphite, has been examined by a combination of energy minimization and molecular dynamics. The model predicts that the molecules of this system are normal to the surface at head group areas below 21 A(ring)2, but tilted away from the normal at head group areas above 21 A(ring)2, and that this change occurs over a very small range in head group area. The system exhibited cooperative reorientations involving the average tilt and precessional angles. Gauche bond defects tended to appear near the ends of the molecules, and did not open up any significant free volume within the layer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460071
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulations of Dioctadecyldimethylammonium Chloride Monolayers (1995)
    s.l. : American Chemical Society
    Langmuir 11 (1995), S. 237-246 
    Details
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/la00001a041
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulations of a flexible molecule in a liquid crystalline solvent (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7027-7036 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of a hexane molecule in isotropic, nematic, and smectic phases are reported. The interactions between the solvent molecules is modeled using the Gay–Berne potential and the hexane–solvent potential is modeled as an explicit site–site interaction. The conformational distributions are reported of the hexane molecule at a fixed temperature but at different densities in isotropic, nematic, and smectic phases, and these are compared with the results from Monte Carlo simulations on an isolated molecule at the same temperature. The positions and orientations of the hexane molecule at each time step in the molecular dynamics simulations are used to calculate interproton dipolar coupling constants. These data are used to test the mean field models which have been applied with dipolar couplings obtained previously from nuclear magnetic resonance (NMR) experiments to yield conformational distributions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468328
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  • 5
    Electronic Resource
    Electronic Resource
    The shape dependence of the solute–solvent interactions in a liquid crystalline phase: A computer simulation study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 233-241 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been performed on a single hexane molecule fixed in a single shape, defined by a rotation angle φ about the center C–C bond, in a collection of 256 rigid particles interacting with each other through the Gay–Berne potential. The system is in a nematic liquid crystalline phase. Seven separate simulations were done, in each case with the hexane in a different shape, and the results are used to test theoretical models for conformationally dependent potentials of mean torque, which have been used to calculate averaged values of internuclear dipolar couplings. The results suggest that the truncation of the potentials of mean torque at second-rank terms is a good approximation when calculating dipolar couplings, but that there are inaccuracies in the shape dependence of the potentials. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470893
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  • 6
    Electronic Resource
    Electronic Resource
    Reordering of Surface Phases during Atomic Force Microscopy: A Simulation Study (1994)
    s.l. : American Chemical Society
    Langmuir 10 (1994), S. 3350-3356 
    Details
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/la00021a072
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  • 7
    Electronic Resource
    Electronic Resource
    Computer modeling of molecular liquid mixtures. II. The excess properties of a diatomic Lennard-Jones model mixture for CO2/C2H6 (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6117-6119 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recent study of the CO2/C2H6 liquid mixtures has been extended to calculate the excess volume, excess enthalpy, and excess Gibbs free energy. An additional 60 molecular dynamics simulations were performed to calculate the excess properties accurately. Although the model gives accurate densities for the coexisting liquid mixtures at 269.25 K, the agreement with experimental excess properties is poor. The excess properties have the correct sign, but are too large (by a factor of 4 in the case of the excess volume). These differences are attributed to the model for CO2 which gives a coexisting pressure ∼1.2 MPa below its experimental value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453485
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  • 8
    Electronic Resource
    Electronic Resource
    Computer simulation of molecular liquid mixtures. I. A diatomic Lennard-Jones model mixture for CO2/C2H6 (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 4535-4546 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of model anisotropic molecules have been carried out which are intended to represent the molecular mixture CO2/C2H6. By paying careful attention to the methodology of the simulation it has been found possible to reduce the statistical and systematic errors to such an extent that the pressure-composition curve can be predicted for the mixture. Note that for the experimental system the difference between the maximum pressure of the mixture and the saturated vapor pressure of the pure components differ by about 10 atm. The model mixture displays an azeotrope in qualitative agreement with experiment. We believe this is the first time azeotropy has been observed by molecular dynamics. Detailed results are presented for the saturated liquid structure as a function of composition.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450824
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  • 9
    Electronic Resource
    Electronic Resource
    The planar dumbbell fluid (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 6419-6424 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamic and structural properties of the planar dumbbell fluid are examined. The Reference Interaction Site Model (RISM) theory in two dimensions is used to calculate the site–site radial distribution functions for a range of elongations and densities. The results are compared with Monte Carlo simulations. This theory also provides a route to the thermodynamic properties. Scaled particle theory, the y expansion of Barboy and Gelbart, and a median potential are also applied to the problem of predicting the thermodynamic properties. The relative merits of the theories are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449541
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  • 10
    Book
    Book
    Computer simulation of liquids (1989)
    Oxford u.a. :Oxford University Pr.,
    Details
    Title: Computer simulation of liquids
    Author: Allen, M. P.
    Contributer: Tildesley, D. J.
    Publisher: Oxford u.a. :Oxford University Pr.,
    Year of publication: 1989
    Pages: 385 S.
    Series Statement: Oxford Science Publications
    Type of Medium: Book
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