Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies

Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or ‘snapshot’ often involves the melting of a solid phase. This melting is usually undertaken by heating the system at low pressure, followed by a lengthy re-compression and cooling once the melt has formed. This note looks at a novel technique to produce a liquid phase from a perfect crystal using a standard Monte Carlo simulation code.  2005 Elsevier B.V. All rights reserved.

[1]  N. Metropolis,et al.  The Monte Carlo method. , 1949 .

[2]  David Thomas,et al.  The Art in Computer Programming , 2001 .

[3]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[4]  C. Vega,et al.  Phase diagram of water from computer simulation. , 2004, Physical review letters.

[5]  D. Kofke,et al.  Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres , 1995 .

[6]  Ericka Stricklin-Parker,et al.  Ann , 2005 .

[7]  D. L. Freeman,et al.  Reducing Quasi-Ergodic Behavior in Monte Carlo Simulations by J-Walking: Applications to Atomic Clusters , 1990 .

[8]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[9]  The Ice/Water Interface: Density–Temperature Phase Diagram for the SPC/E Model of Liquid Water , 2004 .

[10]  X. Zeng,et al.  Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials. , 2004, The Journal of chemical physics.

[11]  Hideki Tanaka,et al.  The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water , 2000 .

[12]  David E. Smith,et al.  Computer simulations of NaCl association in polarizable water , 1994 .

[13]  Xueyu Song,et al.  The melting lines of model systems calculated from coexistence simulations , 2002 .

[14]  P. P. Ewald.  Die Berechnung optischer und elektrostatischer Gitterpotentiale , 1921 .

[15]  C. Vega,et al.  Tracing the phase diagram of the four-site water potential (TIP4P). , 2004, The Journal of chemical physics.

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

[17]  John B. Shoven,et al.  I , Edinburgh Medical and Surgical Journal.

[18]  Alan M. Ferrenberg,et al.  Monte Carlo simulations: Hidden errors from "good" random number generators. , 1992, Physical review letters.

[19]  D. Kofke,et al.  Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres , 1995 .

[20]  Daan Frenkel,et al.  New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres , 1984 .

[21]  Shinji Saito,et al.  Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing , 2002, Nature.

[22]  F. Jona,et al.  Physics of Ice , 1972 .

[23]  D. Kofke.  Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line , 1993 .

[24]  E. Sanz,et al.  The range of meta stability of ice-water melting for two simple models of water , 2005, 0902.3966.

[25]  P. D. Coddington,et al.  Analysis of random number generators using Monte Carlo simulation , 1993, cond-mat/9309017.

[26]  Rui P. S. Fartaria,et al.  The starting state in simulations of the fluid-solid coexistence by Gibbs-Duhem integration , 2001 .

[27]  A. Strachan,et al.  Nonequilibrium melting and crystallization of a model Lennard-Jones system. , 2004, The Journal of chemical physics.

[28]  Keith Refson,et al.  Moldy: a portable molecular dynamics simulation program for serial and parallel computers , 2000 .

[29]  E. J. Smith,et al.  Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water , 2002 .

[30]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .