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  • 1
    Electronic Resource
    Electronic Resource
    Kinetic theory and irreversible thermodynamics (1986)
    s.l. : American Chemical Society
    Accounts of chemical research 19 (1986), S. 153-160 
    Details
    ISSN: 1520-4898
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ar00125a005
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  • 2
    Electronic Resource
    Electronic Resource
    The Debye–Waller factor and the phonon frequency spectrum in molecule–surface scattering (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 3389-3390 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454953
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  • 3
    Electronic Resource
    Electronic Resource
    Kinetic theory of dense fluids subject to an electric field and the Onsager–Fuoss theory of ionic conductivity (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 1238-1244 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The generalized diffusion equation is obtained for pair distribution functions from the kinetic theory of dense fluids presented in the preceding paper. The derivation shows that the kinetic theory contains the Onsager–Fuoss theory of ionic conductivity under the set of assumptions and approximations made for the derivation. It also provides various molecular formulas which may be in principle calculated by statistical mechanical means, and ways to generalize the theory. It is shown that the drift velocity obtained can be identified with the one in the Onsager theory. A nonlinear mobility formula is also presented which reduces to the linear theory formula holding near equilibrium.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453304
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  • 4
    Electronic Resource
    Electronic Resource
    Limit cycles and discontinuous entropy production changes in the reversible Oregonator (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7929-7935 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that the chemical entropy production in the reversible Oregonator changes discontinuously at critical values of the concentration parameter at which points a limit cycle bifurcates out of an unstable steady state. The discontinuities in the entropy production are reminiscent of the behavior of the entropy change accompanying a first order phase transition in thermodynamics. They appear to be an example of dynamic phase transitions. For this model, by using Poore's algorithm, we show that in the case of f=1 the limit cycle is orbitally asymptotically unstable and the bifurcation is subcritical, but in the case of f=0.5 the limit cycle bifurcation at the higher critical concentration of P is subcritical whereas the one at the lower critical concentration of P is supercritical. Therefore, a discontinuous change in chemical entropy production accompanies subcritical Hopf bifurcations and possibly a supercritical Hopf bifurcation. It is conjectured that if a bifurcation is subcritical, attractors of different topological dimensions have different characteristic entropy productions in the same manner as two different states of aggregation of matter have different entropies associated with them.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459322
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  • 5
    Electronic Resource
    Electronic Resource
    Kinetic theory and irreversible thermodynamics of dense fluids subject to an external field (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 1220-1237 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A formal theory of dense fluids subject to an external electric field is developed as an extension of the kinetic theory of dense fluids reported previously. The present formulation also refines and modifies the previous theory wherever deemed necessary and especially in the part related to the renormalization. The extended Gibbs relation and a theory of irreversible thermodynamics are developed. A generalized Kirkwood integral equation for correlation functions and a generalized equation for local nonequilibrium chemical potentials are also derived for nonequilibrium mixtures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453303
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  • 6
    Electronic Resource
    Electronic Resource
    Some identities and relations for transport coefficients of dense fluids (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 485-493 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The transport coefficients appearing in the dense fluid kinetic theory by the author are cast in the forms of time correlation functions suitable for numerical simulation methods. The Einstein relation for the diffusion coefficient and friction constant is found to follow exactly from the collision integral for the diffusion coefficient in the dense fluid kinetic theory. By assuming that the momentum and the force (or configuration) relax at different rates in the dilute and dense regimes of density, it is shown that the self-diffusion coefficient and the viscosity have two different relations, i.e., the one predicted by the mean free path theory and the Stokes–Einstein-type relation. The intrinsic viscosity of a polymer solution is shown to scale like mν/2a, where ν is an index and ma is the molecular weight, if the momentum relaxation time of the polymer scales like (∼(l−2a))ν/2 with ∼(l−2a) denoting the mean square end-to-end distance. If ν=1, the scaling follows Flory's prediction for instrinsic viscosity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455490
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  • 7
    Electronic Resource
    Electronic Resource
    Kinetic theory of nonlinear transport processes in dilute ionized gases subject to an electromagnetic field (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 4283-4302 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The modified moment method is applied to study transport processes in a plasma subject to a homogeneous electromagnetic field. Various balance and evolution equations are derived for macroscopic variables chosen, by starting from a kinetic equation. Extended Gibbs relations are also derived as extensions of the extended Gibbs relation for neutral gases. The evolution equations are solved under the adiabatic approximation in the case of the steady state by using an iterative solution method. The first iterative solution yields various linear transport coefficients which reproduce the Chapman–Enskog formulas for the transport coefficients as the magnetic field vanishes, and the second iterative solution gives rise to a set of transport coefficients which depend on the thermodynamic forces as well as the magnetic field. In the sense that they depend on thermodynamic forces they are nonlinear. As the density tends to zero (the rarefied gas limit), the second order transport coefficients vanish as expected for the transport coefficients for rarefied gases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448819
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  • 8
    Electronic Resource
    Electronic Resource
    On the corotating frame and evolution equations in kinetic theoryf a@f ) (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 3773-3778 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The corotating frame evolution equations are obtained for fluxes by means of the kinetic equation. The evolution (constitutive) equations thus obtained are now fully consistent with the evolution equations in continuum mechanics. A pair of rules are given for obtaining the corotating frame versions from the fixed frame evolution equations previously derived from the kinetic equation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448888
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  • 9
    Electronic Resource
    Electronic Resource
    Density and temperature dependence of the bulk viscosity of molecular liquids: Carbon dioxide and nitrogen (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10436-10447 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A statistical mechanical formula is developed for the bulk viscosity of molecular liquids. It is expressed in terms of the self-diffusion coefficient of the liquid, intermolecular forces, and the site–site pair correlation functions. The density and temperature dependence of the bulk viscosity of carbon dioxide and nitrogen are calculated therewith and compared with experimental data wherever possible. In the case of liquid nitrogen for which experimental data are available the theoretical values of the bulk viscosity are well within the experimental error ranges in almost all cases. There are no experimental data to compare with the theoretical results for liquid carbon dioxide, but in the light of the comparison for nitrogen and the excellent shear viscosity results which were obtained in the same line of approach in the previous work the calculated bulk viscosity values of liquid carbon dioxide may be treated as theoretical predictions. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1373663
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  • 10
    Electronic Resource
    Electronic Resource
    Density fluctuations and shear viscosity of molecular liquids: Carbon dioxide and nitrogen (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 7118-7131 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An expression for the shear viscosity of molecular liquids is derived from the statistical expression for the stress tensor by taking into consideration density fluctuations over the intermolecular force range. The viscosity formula consists of a low density term given in terms of the Chapman–Enskog viscosity and a density dependent term reminiscent of the Stokes–Einstein relation between the viscosity and the self-diffusion coefficient. According to this formula, the shear viscosity of molecular liquids can be calculated in terms of intermolecular site–site forces, the corresponding pair correlation functions, and the self-diffusion coefficient as well as the Chapman–Enskog viscosity at low density. By treating the viscosity expression as a semiempirical formula where the experimental and numerically simulated self-diffusion coefficients available in the literature are used, the shear viscosities of nitrogen and carbon dioxide, both of which are treated as a rigid linear rotator with two sites, are calculated and compared with experiment. Agreement between theory and experiment is found very good qualitatively and quantitatively. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481306
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