APPLICATION OF THE TRANSITION MATRIX MONTE CARLO TECHNIQUE TO SIMULATE DIFFERENT-COMPLEXITY LIQUIDS AT LOW TEMPERATURE
Abstract
A new original method has been proposed for effective use of multi- core systems to simulate liquid properties by the transition matrix Monte Carlo technique. The calculation real time has been reduced substantially. The technique proposed has extended a simulation range of “liquid–vapor” equilibrium to low temperatures, at which simulations by a standard approach are impossible.
About the Authors
D. V. SHAKHNO
Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
A. V. SHAKHNO
Belarusian State University, Minsk
Belarus
Belarus
References
1. Equation of State Calculations by Fast Computing Machines / N. Metropolis [et al.] // J. Chem. Phys. – 1953. – Vol. 21, N 6. – P. 1087–1092.
2. Paluch, A. S. Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria / A. S. Paluch, V. K. Shen, J. R. Errington // Ind. Eng. Chem. Res. – 2008. – Vol. 47, N 13. – P. 4533–4541.
3. Smith, G. R. A study of the multi-canonical Monte Carlo method / G. R. Smith, A. D. Bruce // J. Phys. A: Math. Gen. – 1995. – Vol. 28, N 23. – P. 6623–6644.
4. Panagiotopoulos, A. Z. Monte Carlo methods for phase equilibria of fluids / A. Z. Panagiotopoulos // J. Phys.: Condens. Matter. – 2000. – Vol. 12, N 3. – Р. 25–30.
5. Cichowski, E. C. Determination of Henry’s law constants through transition matrix Monte Carlo simulation / E. C. Cichowski, T. R. Schmidt, J. R. Errington // Fluid Phase Equilib. – 2005. – Vol. 236, N 1. – P. 58–65.
6. Kumar, V. Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces / V. Kumar, S. Sridhar, J. R. Errington // J. Chem. Phys. – 2011. – Vol. 135, N 18. – P. 184702–184715.
7. Chen, H. Efficient Simulation of Binary Adsorption Isotherms Using Transition Matrix Monte Carlo / H. Chen, D. S. Sholl // Langmuir. – 2006. – Vol. 22, N 2. – P. 709–716.
8. Coarse-Grained Strategy for Modeling Protein Stability in Concentrated Solutions. II: Phase Behavior / V. K. Shen [et al.] // Biophys. J. – 2006. – Vol. 90, N 6. – P. 1949–1960.
9. Shen, V. K. Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures / V. K. Shen, J. R. Errington // J. Chem. Phys. – 2005. – Vol. 122, N 6. – P. 064508–064525.
10. Ferrenberg, A. M. New Monte Carlo technique for studying phase transitions / A. M. Ferrenberg, R. H. Swendsen // Phys. Rev. Lett. – 1989. – Vol. 61, N 23. – P. 2635–2638.
11. Ferrenberg, A. M. Optimized Monte Carlo Data Analysis / A. M. Ferrenberg, R. H. Swendsen // Phys. Rev. Lett. – 1989. – Vol. 63, N 12. – P. 1195–1198.
12. Jorgensen, W. L. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids / W. L. Jorgensen, D. S. Maxwell, J. Tirado-Rives // J. Am. Chem. Soc. – 1996. – Vol. 118, N 45. – P. 11225–11236.
13. Potoff, J. J. Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen / J. J. Potoff, J. I. Siepmann // AIChE J. – 2001. – Vol. 43, N 7. – P. 1676–1682.
14. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides / G. A. Kaminski [et al.] // J. Phys. Chem. B. – 2001. – Vol. 105, N 28. – P. 6474–6487.
15. NIST ThermoData Engine // National Institute of Standards and Technology [Electronic resource]. – 2010. – Mode of access: www.nist.gov/srd/nist103b.cfm.
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