Keith E. Gubbins

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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)
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)
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)
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