Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential

Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential
Patrice Paricaud, Olivier Said-Aizpuru, Jiří Janeček
The long-range correction scheme for dispersion interactions in inhomogeneous simulations is generalized to Mie n–m potential. The influence of the cutoff distance and lateral dimensions of the simulation box are studied for 8–6, 12–6, and 20–6 Mie fluids at two different temperatures (close and far from the critical point). For sufficiently large systems (2400 particles, Rc = 3.5σ) equilibrium properties are simulated over the whole vapor–liquid coexistence using the inhomogeneous Monte Carlo simulations, and the results are compared with the Gibbs Ensemble technique and with the square gradient theory combined with the SAFT Mie equation of state.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00212

DOI: 10.1021/acs.jctc.7b00212

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