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SIMULATION OF FLUID PHASE EQUILIBRIA IN SQUARE-WELL FLUIDS: FROM THREE TO TWO DIMENSIONS

We study the influence of geometric restrictions on vapour/liquid coexistence properties and critical data of square-well fluids. Starting with three-dimensional bulk systems, we model the confinement by slit-like pores with decreasing slit widths arriving finally at planar (two-dimensional) fluid layers. For both bulk and confined fluids, we use a uniform approach performing series of canonical ensemble Monte Carlo simulations with Widom-like (virtual) particle insertions to estimate chemical potential versus density isotherms. By estimating the corresponding vapour/liquid coexistence densities using a Maxwell-like equal area rule for the subcritical chemical potential isotherms, we are ...

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