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- Walter G. Chapman, tJJ, Keith E. Gubbins, George Jackson, tiL, Maciej Radosd
- 2001

An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association (increment due to association). This equation of state has been developed by extending Wertheim's theory obtained from a… (More)

We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting. We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials). The most commonly used molecular simulation, theoretical and… (More)

- Keith E. Gubbins
- 2004

Recent advances in direct and indirect methods of molecular simulation for studying fluid phase equilibria are reviewed. The emphasis is on phase equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules.

This paper is devoted to equilibrium molecular-dynamics (MD) simulations of a fully atomistic model of binary mixtures of water (component 1) and ethanol (component 2). We investigate ways to extract from these simulations effective, pairwise additive potentials suitable to describe the interactions between coarse-grained molecules (i.e., beads) in… (More)

The diffusion mechanism of pure component Ar and binary mixtures of Ar/Kr and Ar/Ne confined in single-walled carbon nanotubes (SWNTs) and bundles was investigated by a combined Grand Canonical Monte Carlo and molecular dynamics study. For Ar confined in SWNTs, a crossover from single-file to Fickian diffusion existed when the density of Ar was a minimum as… (More)

- Qu Chen, Joshua D. Moore, Ying-Chun Liu, Thomas R. Roussel, Qi Wang, Keith E. Gubbins
- 2009

Several diffusion mechanisms are possible in small cylindrical pores, including ballistic motion, Fickian diffusion and single-file diffusion (SFD). Mon and Percus have reported that pure hard sphere fluids exhibit a crossover from single-file to Fickian diffusion in cylindrical tubes with hard walls with a narrow pore radius [1]. In applications of binary… (More)

In this work, we employ classical density functional theory (DFT) to investigate for the first time equilibrium properties of a Heisenberg fluid confined to nanoscopic slit pores of variable width. Within DFT pair correlations are treated at modified mean-field level. We consider three types of walls: hard ones, where the fluid-wall potential becomes… (More)

- Laurence Leherte, J. H. Petropoulos, K. E. Gubbins
- 2015

We report an experimental and simulation study of binary mixtures of o-and m-nitrotoluene with decane and hexadecane. Mixtures of o-nitrotoluene with alkanes form a classical critical mixtures, but m-nitrotoluene / n – alkane mixtures show an apparent critical point, which lies in a metastable, experimentally inaccessible state, below the melting point,… (More)

Molecular simulation studies of chemical equilibrium for several reactions in pores of slit-like and cylindrical geometry have shown a significant effect of the confinement on the equilibrium compositions, with differences of several orders of magnitude with respect to the bulk fluid phase in some cases. As a first step towards the calculation of rate… (More)

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