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  • 1
    Electronic Resource
    Electronic Resource
    Isothermal vapor-liquid equilibrium data for the systems heptane-1-propanol at 75.degree. and decane-1-butanol at 100.degree. (1967)
    s.l. : American Chemical Society
    Journal of chemical & engineering data 12 (1967), S. 497-499 
    Details
    ISSN: 1520-5134
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/je60035a009
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  • 2
    Electronic Resource
    Electronic Resource
    Chemical potentials from integral equations using scaled particle theory. II. Testing and applications (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3114-3131 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Presented are the results of testing the method for estimating chemical potentials which was described in paper I. The method, which is based on scaled particle theory, provides accurate chemical potentials in mixtures of softly repulsive particles when used with the Rogers–Young integral equation. Calculated excess Gibbs energies agreed with simulations to an average of −0.67% for 2:1 diameter ratio mixtures. The method provides approximate results in Lennard-Jones mixtures when used with the hybrid mean spherical approximation integral equation theory. Results for supercritical isotherms reproduce simulation data to an average of −3.0%. For subcritical isotherms, vapor results are exact while liquid results are qualitatively correct. The method used with the integral equation theory correctly predicts the effect of energy ratio on the Henry's Law constant. The predicted effect of size ratio on the constant has an incorrect slope at subcritical temperatures when the solvent density is near the value for a saturated liquid. The incorrect slope results from inaccuracies in the predicted correlation functions for the fluid surrounding the test particle. The method allows estimates to be made of the work of cavity formation and of the strength of solvent–solute binding in near-critical mixtures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459782
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  • 3
    Electronic Resource
    Electronic Resource
    Reaction dynamics from liquid structure (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2458-2464 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The possible connection between the equilibrium structure of a solution and the chemical reaction dynamics that occur in that solution has been discussed by Adelman and co-workers. In this work, we present a computational demonstration of this connection using molecular dynamics simulations and the generalized Langevin equation (GLE). A favorable example of a reaction loosely based on thermally activated Cl+Cl2→Cl2+Cl in argon solvent is used for this demonstration by (1) computing equilibrium solution structural information in terms of the Ar–Ar and Ar–Cl radial distribution functions, both from integral equations and from molecular dynamics; (2) deriving a memory function for Cl in argon solvent from the radial distribution functions and the Ar–Cl potential; and (3) using this memory function in a simple GLE to compute the dynamics of the reaction. Energy flow results both for climbing and descending the barrier are in gratifying agreement with the dynamics of the same reaction as computed by full deterministic molecular dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461802
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  • 4
    Electronic Resource
    Electronic Resource
    A test particle approach to the zero separation theorems of molecular distribution functions (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 477-488 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that the potential distribution of a strong test particle leads to the zero separation values of the cavity distribution functions yab(0) in a mixture. This relation furnishes a direct means of computing by Monte Carlo simulations the coincidence values of the cavity function ln yab(0) and the potential distribution 〈exp[−βΨa−βΨb]〉. Test particle simulations have been carried out for mixtures of Lennard-Jones molecules differing considerably in size [(σab/σbb)3 =0.25, 0.5, 0.75, 1.00, 1.25, 1.50, 1.75, and 2.00] and in strength of interaction (εab/εbb =0.5, 1.0, 1.5, and 2.0). Alternative Monte Carlo methods are employed to check the statistics. In order to predict the behavior of the potential distribution, a distribution function theory, the reference hypernetted chain (RHNC) equation, is solved based on the universality of the bridge functions. Hard sphere mixtures are taken as reference fluids. The criteria recently proposed by Rosenfeld and Blum are used to select the equivalent hard sphere diameters. Close agreement with MC results is attained for most of the states considered. This provides further evidence that the RHNC equation is a reliable theory for mixtures of simple fluids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457483
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  • 5
    Electronic Resource
    Electronic Resource
    Chemical potentials from integral equations using scaled particle theory. I. Theory (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3107-3113 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new method is presented for calculating chemical potentials using integral equation theories. The method uses a multistep charging process which allows attractive and repulsive contributions to the chemical potential to be determined separately. The hybrid mean spherical approximation is used to provide needed correlations about the test particle. A novel application of particle scaling is used to determine the repulsive, or cavity formation contribution to the chemical potential. A formal definition is given for the effective hard core diameter of a softly repulsive solute molecule. A simple Kirkwood charging process is used to determine the attractive, or solvent–solute binding contribution to the chemical potential. The use of an integral equation theory for estimating the test particle correlation functions allows chemical potentials and solvent–solute bindings to be determined in nonideal mixtures at supercritical conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459781
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  • 6
    Electronic Resource
    Electronic Resource
    Solution of reference interaction site model for mixtures of short-chain polyatomic molecules (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4254-4264 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Mixtures of chain molecules—monomers, dimers, trimers, and tetramers—are studied using the soft interaction site model. The site–site Ornstein–Zernike equations are solved using the Percus–Yevick closure. The site–site potential is of the Lennard-Jones 12-6 type. The method of solution,based on the efficient algorithm of Labik and employing Newton–Raphson accelerations, is shown to be fast, accurate and stable; it also shows good convergence behavior even with inaccurate initial estimates. New symmetrical properties among the atom–atom pairs are used to simplify the Jacobian matrix of solution. Pure as well as mixture systems are investigated. Comparison withsimulation data of Bañon et al. and Massobrio et al. is made. The structure is qualitatively described by the integral equations. The internal energy is well predicted by the reference interaction site model calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456805
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  • 7
    Electronic Resource
    Electronic Resource
    Structures and properties of hard sphere mixtures based on a self-consistent integral equation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7109-7117 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new self-consistent closure is formulated for the additive hard sphere mixtures at high densities (η=0.49) within the Ornstein–Zernike integral equation approach. Diameter ratios (σSS/σBB) from 0.3 to 0.9 and several compositions are examined. The consistencies include the thermodynamic ones (e.g., pressure consistency, and Gibbs–Duhem relation), and the structural ones (e.g., the zero-separation theorems). The bridge functions have built-in "flexibility" that can be adapted to the consistency requirements. Comparison with Monte Carlo simulation shows that the present closure yields highly accurate results. The contact values and zero-separation values are more accurate than those obtained from the conventional closures, such as the Percus–Yevick and Martynov–Sarkisov closures. A structural theory for hard sphere mixtures has been formulated that is accurate and consistent at the same time. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1359182
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  • 8
    Electronic Resource
    Electronic Resource
    A potential distribution approach to fused heterochain molecules. I. Mixtures of hard dumbbells and spheres (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4221-4233 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We apply the potential distribution theorems for the cavity distribution functions to the development of thermodynamic formulas for fused-sphere chain molecules. Alternative forms of the potential distribution theorems are derived: in terms of the cavity functions, and in terms of the singlet direct correlation functions. We point out the connections to integral equation theories. To determine the behavior of fused dispheres, we examine the successful Wertheim thermodynamic perturbation theory (TPT) at different bond lengths l in light of the cavity functions. For ternary mixtures of spheres S and B, and fused dispheres (SB), we discover a confluence point where all cavity functions at different mixture compositions converge. This takes place at the tangent disphere limit l=d (l being the bond length, and d, the hard sphere diameter). This point is also in common with the excess Helmholtz free energy from the TPT theory for tangent dumbbells. The cavity functions are obtained from the accurate equation of state of Boublík. To verify the chemical potentials calculated, we compare with new Monte Carlo simulations for mixtures of hard spheres and dumbbells. TPT does not hold for l〈d. In order to have a quantitative expression for fused disphere properties, we propose an interpolation formula that performs well for both symmetric dispheres and asymmetric dispheres. This formula, though empirical, performs better than similar interpolative schemes proposed by Phan–Kierlik–Rosinberg. We have also derived purely thermodynamic formulas based on the TPT theory. These formulas can be exploited if one uses many of the existing thermodynamic properties correlations for mixtures. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470661
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  • 9
    Electronic Resource
    Electronic Resource
    Fluorescence Spectroscopy and Integral Equation Studies of Preferential Solvation in Supercritical Fluid Mixtures (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 9268-9277 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100022a048
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  • 10
    Electronic Resource
    Electronic Resource
    Hard sphere properties obtained from a consistent closure (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7589-7590 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478661
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