Gregory L Aranovich

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A new approach to molecular diffusion is developed using density functionals for fluxes and the Metropolis algorithm in the mass balance equation. This procedure results in a new equation for diffusion of interacting particles which has multiple solutions and gives density distributions for coexisting and metastable phases. It is shown that the diffusion of(More)
A priori information is used to derive the chemical potential as a function of density and temperature for 2D and 3D lattice systems. The functional form of this equation of state is general in terms of lattice type and dimensionality, though it contains critical temperature and critical density as parameters which depend on lattice type and dimensionality.(More)
Adsorbing carrier gases have a number of advantages in analytical and preparative gas chromatography, such as clearer detector signals and higher column efficiencies. This work shows that adsorbing carrier gases also may be useful because they cause the mobile phase flow rate to become unsteady after injecting a small amount of sample. This work shows that(More)
A density functional theory of diffusion is developed for lattice fluids with molecular flux as a functional of the density distribution. The formalism coincides exactly with the generalized Ono-Kondo density functional theory when there is no gradient of chemical potential, i.e., at equilibrium. Away from equilibrium, it gives Fick's first law in the(More)
Phase loops with multiple solutions are observed in calculations of lattice density-functional theory. It is shown that the standard numerical methods for solving such problems distort the solution. A technique is proposed to obtain multiple solutions for phase equilibria in confined fluids. This method gives the entire phase equilibrium curve, including(More)
Liquid-vapor density profiles are derived from the equilibrium limit of diffusion equation for interacting particles. These profiles are in good agreement with classical hyperbolic tangent relation. For simple Lennard-Jones fluids, predicted density distributions agree with computer simulation data, but have a slightly sharper transition zone. For alkali(More)
The inconsistency between density profiles of fluids near surfaces and predictions of classical diffusion model is analyzed. A new diffusion equation and its solutions are proposed to reconcile adsorption behavior with predictions of the diffusion equation at the equilibrium limit. The classical phenomenological model of diffusion in fluids is based on the(More)
The Kelvin equation for a compressible liquid in nanoconfinement is written in a form that takes into account not only Laplace's pressure, but also the oscillatory compression pressure. This leads to a simple analytical equation for pressure in nanocapillaries. The corrected equation is used to analyze properties of aqueous systems, including the(More)
A new lattice density functional theory (DFT) approach is proposed for symmetric dimers taking into account all possible configurations for molecules adjacent to a central dimer. Comparison with Monte Carlo simulations shows significant improvement of the proposed model compared to previously developed version of lattice DFT for dimers. It is shown that the(More)
In previous work, lattice density functional theory equations have been recast into differential form to determine a property whose gradient is universally proportional to the diffusive flux. For color counter diffusion, this property appears as the impingement rate onto vacancies and molecules of a species whose density gradient can be influenced by(More)