Long-range correction for multi-site Lennard-Jones models and planar interfaces

A slab-based long-range correction (LRC) approach for multi-site Lennard-Jones models is presented for systems with a planar film geometry that is based on the work by Janeček [J. Phys. Chem. B 110: 6264 (2006)]. It is efficient because it relies on a centre-of-mass cut-off scheme and scales in terms of numerics almost perfectly with the molecule number. For validation, a series of simulations with the two-centre Lennard-Jones model fluid, carbon dioxide and cyclohexane is carried out. The results of the present approach, a site-based LRC and simulations without any LRC are compared with respect to the saturated liquid density and the surface tension. The present simulation results exhibit only a weak dependence on the cut-off radius, indicating a high accuracy of the implemented LRC.

[1]  Hans Hasse,et al.  Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties , 2006 .

[2]  A. Myers,et al.  Long range corrections for computer simulations of adsorption , 2002 .

[3]  Paul Tavan,et al.  A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water , 2003 .

[4]  M. Neumann.  The dielectric constant of water. Computer simulations with the MCY potential , 1985 .

[5]  Rolf E. Isele-Holder,et al.  Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions. , 2012, The Journal of chemical physics.

[6]  L. Onsager.  Electric Moments of Molecules in Liquids , 1936 .

[7]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[8]  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.

[9]  Matthew G. Knepley,et al.  Biomolecular electrostatics using a fast multipole BEM on up to 512 gpus and a billion unknowns , 2010, Comput. Phys. Commun..

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

[11]  Hans Hasse,et al.  A set of molecular models for carbon monoxide and halogenated hydrocarbons , 2003 .

[12]  Anomalous size-dependence of interfacial profiles between coexisting phases of polymer mixtures in thin-film geometry: A Monte Carlo simulation , 1997, cond-mat/9708153.

[13]  W. Marsden.  I and J , 2012 .

[14]  Hans Hasse,et al.  Molecular simulation study on the solubility of carbon dioxide in mixtures of cyclohexane + cyclohexanone , 2012 .

[15]  D. J. Tildesley,et al.  The pressure tensor at the planar surface of a liquid , 1983 .

[16]  B. Quentrec,et al.  New method for searching for neighbors in molecular dynamics computations , 1973 .

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

[18]  Martin Neumann,et al.  Reaction Field Simulations of Monatomic and Diatomic Dipolar Fluids , 1991 .

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

[20]  Hans-Joachim Bungartz,et al.  591 TFLOPS Multi-trillion Particles Simulation on SuperMUC , 2013, ISC.

[21]  Stefan Becker,et al.  Molecular Modelling and Simulation of Electrolyte Solutions, Biomolecules, and Wetting of Component Surfaces , 2013, High Performance Computing in Science and Engineering.

[22]  Hans-Joachim Bungartz,et al.  Software design for a highly parallel molecular dynamics simulation framework in chemical engineering , 2011, J. Comput. Sci..

[23]  Gary S Grest,et al.  Application of Ewald summations to long-range dispersion forces. , 2007, The Journal of chemical physics.

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

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

[26]  J. Fischer,et al.  Orthobaric Densities from Simulations of the Liquid Vapour Interface , 1990 .

[27]  Hans Hasse,et al.  A Set of Molecular Models for Symmetric Quadrupolar Fluids , 2001 .

[28]  Rolf Lustig,et al.  Angle-average for the powers of the distance between two separated vectors , 1988 .

[29]  R W Hockney,et al.  Computer Simulation Using Particles , 1966 .

[30]  J. A. Barker,et al.  Monte Carlo studies of the dielectric properties of water-like models , 1973 .

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

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

[33]  K. Gubbins,et al.  A molecular dynamics study of liquid drops , 1984 .

[34]  George Jackson,et al.  Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials. , 2005, The Journal of chemical physics.

[35]  Hans Hasse,et al.  The influence of the liquid slab thickness on the planar vapor–liquid interfacial tension , 2013, 1301.2546.

[36]  Michael M. Resch,et al.  High performance computing in science and engineering , 2005, 17th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD'05).

[37]  Hans Hasse,et al.  Molecular model for carbon dioxide optimized to vapor-liquid equilibria. , 2010, The Journal of chemical physics.

[38]  H. Hasse,et al.  Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method , 2002, 0905.0612.

[39]  A. A. Onischuk,et al.  Experimental study of homogeneous nucleation from the bismuth supersaturated vapor: evaluation of the surface tension of critical nucleus. , 2012, The Journal of chemical physics.

[40]  Philippe Ungerer,et al.  Optimization of the anisotropic united atoms intermolecular potential for n-alkanes , 2000 .

[41]  D. Bedeaux,et al.  Pressure tensor of a spherical interface , 1992 .

[42]  S. Fujikawa,et al.  Molecular Dynamics Study of Vapor-Liquid Equilibrium State of an Argon Nanodroplet and Its Vapor , 2010 .