Effect of the interfacial area on the equilibrium properties of Lennard-Jones fluid.

The influence of the system size on the interfacial and equilibrium properties of the Lennard-Jones fluid obtained using the inhomogeneous Monte Carlo simulations is studied for temperatures covering the vapor-liquid coexistence region. The values of the surface tension, coexistence densities, as well as the pressure of saturated vapor are affected by the varying area of the interface. Moreover the loss of isotropy of the fluid structure is observed as a consequence of using the periodic boundary conditions in molecular simulations. The equilibrium properties are evaluated also in simulation boxes of the shape of hexangular prism and compared to the results of simulations performed in the commonly used quadrangular parallelepiped. Both sets seem to be affected by the finite-size effects in similar extent.

[1]  B. Lu,et al.  Long range corrections to thermodynamic properties of inhomogeneous systems with planar interfaces , 1997 .

[2]  J. Alejandre,et al.  Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface , 2002 .

[3]  Dick Bedeaux,et al.  Tail corrections to the surface tension of a Lennard-Jones liquid-vapour interface , 1995 .

[4]  P. Orea,et al.  Stress anisotropy induced by periodic boundary conditions. , 2005, The Journal of chemical physics.

[5]  Johann Fischer,et al.  Vapour liquid equilibrium of a pure fluid from test particle method in combination with NpT molecular dynamics simulations , 1990 .

[6]  P. Clancy,et al.  A critical study of the simulation of the liquid-vapour interface of a Lennard-Jones fluid , 1993 .

[7]  Ding-Yu Peng,et al.  On the long-range corrections to computer simulation results for the Lennard-Jones vapor-liquid interface , 1997 .

[8]  Johann Fischer,et al.  Molecular dynamics simulation of the liquid–vapor interface: The Lennard-Jones fluid , 1997 .

[9]  J. Kolafa,et al.  Accurate equation of state of the hard sphere fluid in stable and metastable regions , 2004 .

[10]  Li-Jen Chen.  Area dependence of the surface tension of a Lennard‐Jones fluid from molecular dynamics simulations , 1995 .

[11]  A. Ghoufi,et al.  Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects? , 2009, The Journal of chemical physics.

[12]  Calculation of surface tension via area sampling. , 2007, The Journal of chemical physics.

[13]  J. Kirkwood,et al.  The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics , 1950 .

[14]  Jirí Janecek,et al.  Long range corrections in inhomogeneous simulations. , 2006, The journal of physical chemistry. B.

[15]  M. Fisher,et al.  Decay of Correlations in Linear Systems , 1969 .

[16]  J. Alejandre,et al.  Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers , 1999 .

[17]  P. Orea,et al.  Oscillatory surface tension due to finite-size effects. , 2005, The Journal of chemical physics.

[18]  A. Panagiotopoulos.  Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble , 1987 .

[19]  Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K , 2007 .

[20]  F. J. Blas,et al.  Surface tension of fully flexible Lennard-Jones chains: role of long-range corrections. , 2009, The Journal of chemical physics.

[21]  Jeffrey R Errington,et al.  Comparative study of the effect of tail corrections on surface tension determined by molecular simulation. , 2007, The journal of physical chemistry. B.

[22]  J. Alejandre,et al.  Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums , 2003 .

[23]  J. Kolafa.  Finite size effects for liquids in cyclic boundary conditions , 1992 .