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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2692-2700 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new formulation of the weighted density approximation, the so-called modified weighted density approximation (MWDA), has been developed recently by Denton and Ashcroft [Phys. Rev. A39, 4701 (1989)]. In the present article, the MWDA theory is examined by applying it to the freezing of simple liquids in low dimensions such as one-dimensional hard rods and two-dimensional hard disks, and also applying it to three-dimensional adhesive hard spheres and classical one-component plasma systems. Comparisons with previous density functional investigations and computer simulations are also presented.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4472-4478 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have applied a nonclassical density functional theory of nucleation to the gas–liquid and liquid–gas transitions of a Lennard-Jones fluid. For the liquid-to-gas transition (cavitation) deviations from classical theory are extremely large: 15 orders of magnitude in rates. For the gas-to-liquid transition (condensation) the deviations are smaller in magnitude but still systematic. Our nonclassical theory agrees with classical theory in its prediction of the dependence of nucleation rates on supersaturation, but it differs in its prediction of temperature dependence. Good agreement is found between our theory and experiments on condensation nucleation of nonane.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4357-4363 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fcc solid. Comparisons with previous density functional investigations and recent computer simulations are made.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5208-5209 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We propose a relation among the crystal–melt surface tension τsl, the compressibility KT, and the thickness wsl of the crystal–melt interface for simple liquids, based on the density-functional approach of Moore and Raveche.1 Combining this with a similar relation in note I by Mon and Stroud, we obtain a formula connecting the surface tension ratio τsl/τlv, and ratio of surface width wsl/wlv. A new empirical law of freezing is conjectured.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1851-1868 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A hybrid thermodynamic and density-functional theory for heterogeneous nucleation on mesoscopic wettable particles is developed. The nonlocal density-functional theory (DFT) is on basis of the weighted-density approximation (WDA) of Tarazona. The model system consists of a Lennard-Jones (LJ) fluid and a 9–3 LJ wall for the solid particle. Effects of the droplet curvature and compressibility are accounted for in the theory. A by-product of this work is the calculation of the Tolman length using the WDA-DFT (Appendix A). Important characteristics of the heterogeneous nucleation, including the chemical potential of the liquid condensate, the free energy of droplet formation, and the barrier height to nucleation, are obtained. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 8518-8524 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By means of a constrained canonical-ensemble Monte Carlo technique the equilibrium physical cluster distribution {nij} in a supersaturated vapor mixture is computed. From this the intensive Gibbs free energy of ij-cluster formation ΔGij is obtained via the relation nij=Ne−ΔGij/kBT, where N is the number of molecules in the system, T is temperature, and kB is the Boltzmann constant. The saddle point on the free energy surface ΔGij versus i and j provides a measure of the activation barrier to nucleation ΔG*. A statistical mechanical formula of ΔGij is derived based on the physical-cluster theory of nucleation, and from which a molecular interpretation of ΔGij is given. We applied the Monte Carlo method to investigate the mutual enhancement of nucleation in a binary model system which is composed of spherical Lennard-Jones monomers and rigid Lennard-Jones dimers consisting of a monophilic atom and a monophobic atom. This model system bears some qualitative similarity to the partially miscible water/higher alcohol systems in which the mutual enhancement of nucleation has been observed experimentally. The simulation confirms the existence of mutual enhancement of nucleation in monomer-rich vapors, as originally predicted by Napari and Laaksonen from a density-functional theory [Napari and Laaksonen, Phys. Rev. Lett. 84, 2184 (2000)]. The nucleation enhancement is also seen in dimer-rich vapors at high supersaturations. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 11293-11296 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effects of a physisorbed film on the force of static friction in a model contact (monatomic adsorbate confined between plane-parallel walls) were investigated by Monte Carlo simulation. At fixed coverage the friction curve (shear yield stress vs normal stress) exhibits a marked nonlinearity, which results from a competition between adsorbate–wall interactions that predominate at low loads and wall–wall interactions that set in beyond a threshold load, which increases with coverage. Previous proximal-probe and computer experiments, carried out at high coverages, see only the initial (low-load) linear portion of the friction curve. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 294-300 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A small-system grand canonical ensemble Monte Carlo method is developed to evaluate cluster size distribution and barrier to the nucleation in a supersaturated Lennard-Jones vapor. The theoretical foundation is a physical cluster theory in which the Stillinger cluster is used as a prototypical physical cluster. Using method of Mayer's cluster expansion, the cluster–vapor interaction is effectively taken into account. From a separate canonical ensemble Monte Carlo simulation using a test particle method, the averaged volume of the cluster is obtained and is also incorporated in the small-system ensemble simulation. By this implementation our simulation is computationally more efficient compared to that based on the n/v Stillinger cluster theory in that instead of searching the saddle point on a two-dimensional free energy surface (a function of cluster size n and volume v) one needs only to find the peak on a free energy curve (a function of n only). A comparison with the height of barrier obtained from a large-system ensemble Monte Carlo simulation [K. Oh and X. C. Zeng, J. Chem. Phys. 110, 4471 (1999)] shows that omission of the vapor–cluster attraction can cause an overestimation of the height by several kBT. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3982-3991 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We extend Teixeira and Telo da Gama's density-functional approach [J. Phys.: Condens. Matter 3, 111 (1991)] to study the vapor–liquid phase equilibria and planar interfacial properties of quadrupolar fluids. The density profile, surface ordering, surface polarization, and surface tension of quadrupolar fluids are evaluated. Particular attention is given to the temperature and quadrupole-strength dependence. It is found that the interfacial molecular ordering can arise entirely due to the quadrupole–quadrupole interaction. It is also found that the bulk-phase properties of the quadrupolar fluids satisfy the law of correspondence states. The reduced surface potential and surface tension can be well correlated by power laws of the scaled temperature τ≡1−T/Tc, where Tc is the critical temperature of the fluids. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8534-8538 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be Tm=238(±7) K. This result is consistent with a previous estimation, 230 K〈Tm〈250 K, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)]. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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