TY - JOUR
T1 - Long Range Corrections for Inhomogeneous Simulations of Mie n-m Potential
AU - Janeček, Jiří
AU - Said-Aizpuru, Olivier
AU - Paricaud, Patrice
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/9/12
Y1 - 2017/9/12
N2 - 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.
AB - 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.
U2 - 10.1021/acs.jctc.7b00212
DO - 10.1021/acs.jctc.7b00212
M3 - Article
C2 - 28742959
AN - SCOPUS:85029229024
SN - 1549-9618
VL - 13
SP - 4482
EP - 4491
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 9
ER -