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  • 1
    Electronic Resource
    Electronic Resource
    Perturbation density functional theory and Monte Carlo simulations for the structure of hard triatomic fluids in slitlike pores (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2141-2150 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model fluid composed of semiflexible tangent hard sphere trimers is investigated using Monte Carlo simulations and perturbation density functional theory (PDFT), focusing on the density profile and conformational properties in the vicinity of a hard wall. The surface density is reduced (enhanced) at low (high) densities. We also observe preferential end absorption. Both features arise from competition between chain conformational entropy and packing constraints. Molecules adjacent to the wall tend to lie flat against it, particularly at high density and/or stiffness. But the bond angle distribution is only weakly affected by the presence of the wall. For rigid molecules, the density profiles depend strongly on the value of the bond angle. PDFT is in excellent agreement with simulation, and promises to be a successful means of elucidating the interfacial structure of complex fluids. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468735
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  • 2
    Electronic Resource
    Electronic Resource
    An equation of state for fused hard-sphere polyatomic molecules (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7997-8003 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An equation of state for a fluid of fused hard sphere (FHS) molecules is developed based on an interpolation scheme which relates the free energy per particle to that of a fluid of tangent hard sphere (THS) molecules at the same packing fraction. Use of Wertheim's TPT1 (first order thermodynamic perturbation theory) equation for this latter quantity yields an analytical expression for the compressibility factor for any shape of the FHS molecule. Predictions are in good agreement with the simulation results for rigid homonuclear and heteronuclear diatomics, linear and nonlinear triatomics, and tetrahedral pentatomics. For purely repulsive models of n-alkane chains, it is found that the accuracy of the theory deteriorates with increasing chain length. The interpolation procedure is also generalized to the case of chemical association.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468226
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Equations of state for hard chain molecules (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 5326-5335 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equations of state for hard sphere chain molecules are derived within the framework of second order perturbation theory of polymerization (TPT2). The present formulation differs from the original Wertheim's treatment by dealing with molecules with a fixed number of beads. However, the two versions yield very close numerical results for chains composed of freely jointed spheres, showing the insensitivity of the pressure of these fluids to polydispersity. The case of star-like molecules and chain mixtures is also considered. Theoretical predictions are compared to available simulation data, using recent results for the triplet correlation function for hard spheres in rolling contact. Some predictions for the pressure of freely rotating chains and that of trimers as a function of the bond angle are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465976
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    Paper (German National Licenses)
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