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  • 1
    Electronic Resource
    Electronic Resource
    Aggregation of water molecules: Atmospheric implications (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6652-6659 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The equilibrium constants for water oligomers ranging from dimers to cyclic hexamers are determined using Wertheim's theory of associating systems. In the present model for water, the pair potential has a spherical hard core, and tetrahedral hydrogen bonds which are represented by an energy parameter and an interaction volume. On the basis of the present theory, one predicts that in earth's troposphere, water dimers and perhaps trimers may contribute to the absorption of solar radiation, but concentrations of higher oligomers are too low to influence the optical properties of the earth's atmosphere. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1310601
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  • 2
    Electronic Resource
    Electronic Resource
    Viscosity coefficients of nematic hard particle fluids (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 1089-1093 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Enskog kinetic theory is applied to the calculation of the Miesowicz viscosities and the Leslie coefficients of a nematic liquid crystal comprised of hard ellipsoidal particles. The anisotropies in the calculated viscosities are consistent with those derived from computer simulation, affine transformation theory and from experiment. When the Miesowicz viscosities are combined with the diffusion coefficients for a nematic, approximate Stokes–Einstein relations are found. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475470
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  • 3
    Electronic Resource
    Electronic Resource
    Solvation dynamics in hard-sphere solvents (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8980-8984 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The time correlation function for the solvation energy fluctuation is calculated in context of a hard-sphere kinetic theory. The theory has three ingredients: a frequency measuring the thermal fluctuations in the potential, a frequency measuring the rate of passage of a solvent–solvent pair through the interaction region, and a memory function representing the longer time dynamics associated with particle recollisions. The calculated time correlation function is determined wholly in terms of hard-sphere properties, and when compared with a recent molecular dynamics simulation, the agreement is surprisingly good. The presence of fully correlated recollisions is made known by the appearance of a plateau in the time correlation function. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470087
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  • 4
    Electronic Resource
    Electronic Resource
    Binary hard sphere, hard ellipsoid liquid crystal mixtures (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6005-6012 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A phase diagram for a fluid comprised of hard ellipsoids and hard spheres has been calculated on the basis of a density functional theory. Needed in the theory was the direct correlation function and this was abstracted from previous equations of state of fluid mixtures of hard convex bodies. Orientational correlations in the direct correlation function were implemented only to the extent that the pair excluded volume was calculated exactly. The hard sphere, hard ellipsoid fluid mixture did not undergo phase separation in the isotropic phase. However, after the isotropic to nematic phase transition occurred, the nematic phase was enriched in hard ellipsoids. The isotropic to nematic phase transition, with its entrained phase separation, was found to be a strongly first order process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467315
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  • 5
    Electronic Resource
    Electronic Resource
    Free and pendular-like rotation: Orientational dynamics in hard ellipsoid fluids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 1553-1560 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational motions in molecular fluids may exhibit a coherence arising from collision-free propagation or from highly correlated collisions. Information on both of these behaviors are derived from the analysis of orientational and angular momentum relaxation. In the present study, the rotating body is taken to be a hard ellipsoid, immersed in a hard sphere fluid, and its dynamics are analyzed within a framework of kinetic theory. When the fluid bath is dilute, collisions are regarded as uncorrelated events and orientational relaxation has elements of the Fokker–Planck and Gordon diffusion models. When the correlated collisions are dominant, the rotational dynamics are frustrated. In this limit the rotational diffusion coefficient vanishes, the hard sphere shear viscosity diverges and their product is well behaved and yields a relationship in close accord to the Stokes–Einstein–Debye relation. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469777
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  • 6
    Electronic Resource
    Electronic Resource
    Invariant expansions of the radial distribution function for fluids of hard convex bodies (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 7071-7078 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The radial distribution functions (RDF) for systems consisting of a single nonspherical convex body in a fluid of spheres and for a pure fluid of nonspherical convex bodies are expressed in terms of the minimum surface-to-surface separation and a set of angles derived from the surface normal. The orthogonal function expansion of the anisotropic RDF, g, has the property that the first anisotropic contribution vanishes at zero density and is directly proportional to the nonsphericity of the particle; however, the resulting convex body orthogonal polynomials depend on the surface-to-surface separation. An invariant expansion of the product of the Jacobian and the RDF, S12g, has anisotropic expansion coefficients even at zero density, but the expansion functions are the spherical harmonics (independent of the surface-to-surface coordinate). Monte Carlo simulations are conducted on the two dimensional system consisting of a single convex ellipse in a bath of circular disks. A comparison is made between the center-to-center expansion of the RDF, an expansion based on the orthogonal function expansion, and the S12g (or Kabadi–Steele) expansion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454357
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  • 7
    Electronic Resource
    Electronic Resource
    A simple kinetic theory model of reactive collisions. III. Convex loaded bodies (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3852-3858 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Derived is a classical "line-of-normals'' model for the treatment of the orientation dependence of the reaction cross section for nonspherical convex bodies intended to represent loaded diatoms in reactive collisions with (spherical) atoms. For the case of nonspherical molecules with small loading, simple formulas are obtained which display explicitly the dependence of the orientational cross section on the nonsphericity and the loading parameters. Applications to realistic systems are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451944
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  • 8
    Electronic Resource
    Electronic Resource
    Orientational correlations in fluids of hard convex bodies. I. General theory (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1513-1524 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A version of scaled particle theory (SPT) is developed for a thermodynamic system comprised of a single hard convex body (HCB) in a fluid of spheres. In two limits, corresponding to an infinitesimally and a macroscopically scaled HCB, the present version of SPT yields the same angle-dependent constraints on the contact radial distribution function (rdf) as those derived by Boublik for the angle-averaged rdf. For noninfinitesimally scaled HCB's, a new orientation-dependent condition on the contact rdf is determined by means of a differential bulging technique.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451191
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  • 9
    Electronic Resource
    Electronic Resource
    Orientational correlations in fluids of convex bodies. II. Explicit results for two- and three-dimensional systems (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1525-1533 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo (MC) simulations and scaled particle theory (SPT) are used to determine a few anisotropic equilibrium properties of an infinitely dilute solution of an ellipse in a bath of circular disks. MC and SPT calculations of orientational polynomials for ellipse-disk pairs in contact are in qualitative agreement for the systems studied over a range of densities. Quantitative agreement degrades with increasing ellipse eccentricity and at high density. The ellipse-disk radial distribution function (rdf) has a contact value different than that of a neat fluid of disks at the same density. However, apart from the local surface effect, the full ellipse-disk rdf is strikingly similar to that of a neat fluid of disks, with the same extrema and a nearly superimposable radial dependence. An SPT-derived rdf for a three-dimensional fluid comprised of a single ellipsoid in a bath of spheres is used to calculate the density dependence of the mean-square angular momentum fluctuation in atom–(ellipsoidal)diatom collisions. The mean-square angular momentum fluctuation has a density dependence due primarily to the isotropic collision frequency, with small corrections owing to fluid orientational correlations. The solvent induced shift in the torsional free energy of butane is also determined using SPT.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451192
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  • 10
    Electronic Resource
    Electronic Resource
    Pair diffusion at close range in liquids (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 7301-7306 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We offer a "molecular'' derivation of a generalized Smoluchowski equation for the relative diffusional motion of two particles in a liquid. We introduce approximations which make the equation useful for the study of motion at close range and high frequency, the conditions of particular interest in the study of chemical reactions in liquids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451368
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