Thermodynamics Research Laboratory, School of Chemical Engineering, Iran University of Science and Technology, Tehran, Iran
Abstract
In direct molecular dynamics simulations (MD) of inhomogeneous systems the density is distributed across the interface and, as a result, the conventional long range corrections cannot be used for these systems. In this work, to correct the results of MD simulations for vapor-liquid equilibrium of methane, we have used the slab based corrections to the direction perpendicular to the interface(z-direction) of the force affecting on each particle. All the particles in each slab are considered to have the same coordinate in the z-direction. The density profiles from preliminary simulations with large cut-off distance values were used for the calculation of long range correction terms. New sets of simulation runs, including long range corrections, were then executed with smaller values of cut-off distance. By employing this approach, more accurate results by the cut-off radiusRc=2.5σ in comparison with those produced with the cut-off distance Rc=5.5σ without applying the long range corrections, are observed for the values of the coexisting densities and the surface tension.
Sheikhabbasi,M. and Feyzi,F. (2012). Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations. Iranian Journal of Chemical Engineering (IJChE), 9(4), 33-48.
MLA
Sheikhabbasi,M. , and Feyzi,F. . "Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations", Iranian Journal of Chemical Engineering (IJChE), 9, 4, 2012, 33-48.
HARVARD
Sheikhabbasi M., Feyzi F. (2012). 'Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations', Iranian Journal of Chemical Engineering (IJChE), 9(4), pp. 33-48.
CHICAGO
M. Sheikhabbasi and F. Feyzi, "Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations," Iranian Journal of Chemical Engineering (IJChE), 9 4 (2012): 33-48,
VANCOUVER
Sheikhabbasi M., Feyzi F. Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations. IJChE, 2012; 9(4): 33-48.
