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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. 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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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4816-4817 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A study is conducted on the square−gradient theories of polymer blend interfaces.Polymer blend exhibits a phase transition at a critical value of the interaction parameter. (AIP)
    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 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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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2681-2686 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Carrier gases are used in most nucleation experiments for releasing the latent heat generated during vapor condensation. In the analysis of experimental data it is often assumed that the carrier gas is inert and would not participate in the nucleation process of the target gas. Several recent nucleation experiments show that the influence of carrier gases to nucleation rate is not negligible under certain conditions. To gain more insight into the carrier-gas effect, we carry out Monte Carlo simulation to compute the free energy of formation of water clusters in the presence of a nitrogen carrier gas. At fixed temperature (240 K) and chemical potential, it is found that the barrier height to nucleation increases with the carrier-gas pressure. This barrier enhancement is attributed to the increase of equilibrium vapor pressure of water in the presence of carrier gas, which results in a decrease of supersaturation. It is also found that the simulation results are consistent with the binary-nucleation theorem. © 2001 American Institute of Physics.
    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 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.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3705-3713 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the framework of density functional theory (DFT), a patching model for the density profile of the liquid–vapor interface is developed. The patching is based on analytical expressions of the asymptote of the density profiles. Derived from the model the surface tension of planar liquid–vapor interface as well as the Tolman length can be computed from analytic expressions. Two prototype systems are considered; the Yukawa and the Lennard-Jones. As a result, the temperature dependence of the surface tension as well as the Tolman length are obtained. The results are compared with numerical DFT calculations. © 1999 American Institute of Physics.
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 3466-3471 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nucleation free-energy barrier height and size of the critical nucleus are expanded in powers of the chemical potential difference between the supersaturated vapor (or expanded liquid) in the metastable state and the saturated vapor-liquid system in the stable equilibrium state at the same temperature. The coefficients in the expansions are expressed in terms of the thermodynamic properties at the stable equilibrium state. Comparisons with the results obtained from the density-functional calculation for nucleation of the Lennard–Jones fluid show that systematic improvement in predicting properties of the critical nucleus, either liquid droplet or vapor cavity, is achieved by adding the higher order terms in the expansions. The scaling relations proposed by McGraw and Laaksonen are found to be good approximations to the general expansion; in particular, the barrier height displacement appearing in these scaling relations is naturally given as the second order coefficient in the expansion of the barrier height. © 1999 American Institute of Physics.
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  • 8
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A model utilizing cold, unmagnetized, and collisionless fluid ions as well as Boltzmann electrons is used to comprehensively investigate the sheath expansion into a translationally invariant large bore in the presence of an auxiliary electrode during plasma immersion ion implantation (PIII) of a cylindrical bore sample. The governing equation of ion continuity, ion motion, and Poisson's equation are solved by using a numerical finite difference method for different cylindrical bore radii, auxiliary electrode radii, and voltage rise times. The ion density and ion impact energy at the cylindrical inner surface, as well as the ion energy distribution, maximum ion impact energy, and average ion impact energy for the various cases are obtained. Our results show a dramatic improvement in the impact energy when an auxiliary electrode is used and the recommended normalized auxiliary electrode radius is in the range of 0.1–0.3. © 1998 American Institute of Physics.
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  • 9
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The temporal evolution of the plasma sheath in a small cylindrical bore in the presence of an auxiliary electrode is determined for different electrode radii. The ion density, velocity, flux, dose, ion energy distribution, and average impact energy are calculated by solving Poisson's Equation and the equations of ion motion and continuity using finite difference methods. The particle-in-cell method is also used to confirm the validity of the data. Our results indicate that more ions will attain high impact energy when the auxiliary electrode radius is increased, but the dose will decrease. Our results suggest that the normalized auxiliary electrode radius should range from 0.10 to 0.30 in order to maximize the dose and produce a larger number of ions with higher impact energy. © 1997 American Institute of Physics.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 504-512 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the framework of modified mean-field density-functional theory, effects of a uniform electric field on the interfacial properties of a model dipolar fluid [Teixeira and Telo da Gama, J. Phys.: Condens. Matter 3, 111 (1991)] are studied. Both density and orientational order-parameter profiles of the planar vapor-liquid interface are obtained as a function of the field strength. For the dipolar fluids with reduced dipole moment μ0*≤1, we find that the field (under the condition μ0*E*/T*(very-much-less-than)1) can shift the surface tension by few percent. We also find that the electric field actually reduces the thermodynamical surface tension but enhances the mechanical surface tension at the equimolar dividing surface. To detect these field effects on the surface tension we estimate the field strength which can be as high as 108 V/m. © 2001 American Institute of Physics.
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