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  • 1
    Electronic Resource
    Electronic Resource
    Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions (1970)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 74 (1970), S. 1747-1751 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100703a015
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  • 2
    Electronic Resource
    Electronic Resource
    Fluid phase equilibriums: experiment, computer simulation, and theory (1983)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 87 (1983), S. 4573-4585 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100246a009
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  • 3
    Electronic Resource
    Electronic Resource
    Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 845-854 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100181a059
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  • 4
    Electronic Resource
    Electronic Resource
    Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1367-1384 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a functional perturbation theory (FPT) to describe the dynamical behavior of dense, inhomogeneous fluid mixtures, and from this show rigorously that the generalized Langevin equations are a first order form of this FPT. These equations lead to linearized kinetic equations for the singlet dynamical distribution function and for the higher distribution functions. These kinetic equations for inhomogeneous fluid mixtures reduce to those of Sung and Dahler [J. Chem. Phys. 80, 3025 (1984)] in the case of homogeneous fluids. Finally, we prove that the kinetic equations derived can be used to derive a "smoothed density'' postulate, in which the local transport coefficients for inhomogeneous fluids are equated to those for a homogeneous fluid of the same smoothed density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459994
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  • 5
    Electronic Resource
    Electronic Resource
    Adsorption hysteresis in narrow pores (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5202-5205 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present molecular dynamics computer simulation results for adsorption hysteresis in a cylindrical pore. The adsorption is examined by inducing pore filling and emptying by changing the pore length at constant number of particles. By calculating the full density profile of the fluid in the pore, one can observe both processes. Hysteresis, overshooting the thermodynamic transition, is observed for both pore filling and emptying. That is, we observe metastable one-phase states on either side of the transition. The end of the gas branch (pore filling) is signaled by the growth of an unduloid, resulting in the formation of a biconcave lens of liquid, while the end of the liquid branch (pore emptying) occurs by the formation of a bubble. However, the latter appears to be an artifact of the lack of pore ends in the model. In the presence of pore ends, the bubble formation is expected to be preempted by the receding of the meniscus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455610
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  • 6
    Electronic Resource
    Electronic Resource
    Hard-sphere mixtures near a hard wall (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 3704-3712 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a study of hard-sphere mixtures of different sizes near a hard wall using both the Monte Carlo method and density functional theory. The theory is based on a semiempirical free-energy functional for an inhomogeneous hard-sphere mixture and is similar to that developed by Tarazona for pure hard-sphere fluids. Comparison between the theoretical results and the simulations for the density profiles of both species and the mole fraction profile shows that the present theory is capable of describing the structure of hard-sphere mixtures against a hard wall up to a size ratio, R≡σ2/σ1, of about 3. For R values greater than 3 the theory gives some discrepancies for densities very close to the wall.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455828
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  • 7
    Electronic Resource
    Electronic Resource
    Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2626-2634 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Thermodynamic properties and structures of water–methanol mixtures at various temperatures have been investigated by means of Monte Carlo simulations and subsequent analyses. The OPLS model by Jorgensen was used for the methanol–methanol interaction and both the Caravetta–Clementi (CC) potential and TIP4P potential by Jorgensen et al. were used for the water–water interaction. We show that the role of water–water interaction is very important in discussing aqueous solutions of alcohols, and examine the origin of the exothermic mixing processes. We have investigated the sensitivity of the temperature dependence of the enthalpy of mixing to the water–water interaction. The CC potential is able to reproduce the temperature dependence observed in experiments, although the absolute values of the mixing enthalpy were larger than the experimental ones. While the TIP4P potential results in better agreement for the excess enthalpy and volume near room temperature, the temperature dependence of the excess enthalpy did not agree with experiment. The difference in the magnitude of the exothermic hydration for different water–water interactions is explained in terms of the energetic stability of the clathrate hydrate compared with ice, on the basis that the structure of water in the vicinity of a methanol molecule is similar to the clathrate hydrate. It is found that the energetic stability of the clathrate hydrate for the CC model is higher than that for TIP4P, and this is responsible for the larger exothermic hydration. The higher stability of the clathrate hydrate structure for the CC potential, in turn, arises from the difference in the pair interaction energy surface between two kinds of potential functions; the minimum energy structure and the flexibility of the hydrogen bonded pair.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463051
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  • 8
    Electronic Resource
    Electronic Resource
    Layering transitions in cylindrical pores (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 679-685 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report grand canonical Monte Carlo simulations and nonlocal density functional theory results for layering transitions that take place in a smooth cylindrical pore with strong fluid–wall interactions. For a pore with a radius of seven molecular diameters and a temperature below the bulk fluid triple point temperature the adsorption isotherms exhibit three distinct layering transitions ending in capillary condensation. The growth of the first layering in the simulation appears supercritical with respect to the layering critical point, but the subsequent layers appear to be true (first-order) transitions. In addition to the layering transitions we also present evidence for a quasi-two-dimensional freezing transition. That is, we observed the first adsorbed layer undergo a transition to a frustrated crystalline state prior to the next layering transition. Finally, for an adsorption isotherm at the bulk triple point there is no evidence for any first-order transitions, indicating that for our system the critical temperature associated with each layering transition does not exceed the bulk triple point temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459516
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  • 9
    Electronic Resource
    Electronic Resource
    Models for self-diffusion in the square well fluid (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3132-3140 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport properties of moderately dense fluids reflect several effects not present at the Boltzmann level: excluded volumes, finite collision times, and bound states. The description and relative importance of these effects is illustrated here by a discussion of the self-diffusion coefficient for the square well fluid. At high temperatures the particles behave as hard spheres and the Enskog kinetic theory describing excluded volume effects is adequate. Generalizations of the Enskog theory for application at lower temperatures are discussed critically. One approach assumes partial (uncorrelated) collisions for initial conditions modified to account for excluded volume effects. Another describes completed binary collisions at the core and edges of the well for the same modified initial conditions. Although both reduce to the Enskog theory at high temperatures, neither is adequate outside this limit for prediction of either the temperature or the density dependence. The proper treatment of both temperature and density effects is found to require a more detailed description of interrupted binary collisions and bound states. Such a treatment is described and shown to be in good agreement with computer simulation results. We conclude that generalization of the hard-sphere Enskog theory to the square well, and probably other potential models, is more subtle than might be expected and requires dynamical as well as static many-body effects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459783
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  • 10
    Electronic Resource
    Electronic Resource
    Transport theory of dense, strongly inhomogeneous fluids (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 8970-8996 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The generalized Enskog-like kinetic equation (GEKE) derived recently for inhomogeneous fluids [L. A. Pozhar and K. E. Gubbins, J. Chem. Phys. 94, 1367 (1991)] has been solved using the 13-moments approximation method to obtain linearized Navier–Stokes equations and the associated zero-frequency transport coefficients. Simplified transport coefficient expressions have been obtained for several special cases (simplified geometries, homogeneous fluid). For these cases it is shown that the main contributions to the transport coefficients can be related to those for dense homogeneous fluids calculated at "smoothed'' number densities and pair correlation functions. The smoothing procedure has been derived rigorously and shown to be an intrinsic feature of the GEKE approach. These results have been established for an arbitrary dense inhomogeneous fluid with intermolecular interactions represented by a sum of hard-core repulsive and soft attractive potentials in an arbitrary external potential field and/or near structured solid surfaces of arbitrary geometries.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465567
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