Configurational Temperature and Monte Carlo Simulations
Brańka A.C. 1, Pieprzyk S. 2
1Institute of Molecular Physics, Polish Academy of Sciences,
ul. M. Smoluchowskiego 17, 60-179 Poznań, Poland
e-mail: branka@ifmpan.poznan.pl
2Technical Physics Faculty, Poznań University of Technology,
ul. Nieszawska 13a, 60-965 Poznań, Poland
Received:
Received: 15 October 2010; revised: 16 November 2010; accepted: 26 November 2010; published online: 8 December 2011
DOI: 10.12921/cmst.2010.16.02.119-125
OAI: oai:lib.psnc.pl:718
Abstract:
Two configurational temperature expressions are investigated from the point of view of their utility as a diagnostic tool for Monte Carlo (MC) simulations. The MC calculations were performed for systems of spherically symmetric particles in the bulk and in a channel. Different density and system size conditions are considered. It is shown that the configurational temperature based on the ratio of two averages of the force functions can serve as a suitable method for calculating the temperature for the MC simulation. This configurational temperature can signal the presence of random number correlations and can serve as a cross-check formula in MC studies of strongly confined systems.
Key words:
computer simulations, configurational temperature, confined systems, Monte Carlo method, temperature
References:
[1] J.-P. Hansen, I.R. McDonald, Theory of Simple Liquids, 2005, 3rd. ed. Academic Press, Amsterdam.
[2] M.P. Allen, D.J. Tildesley Computer Simulation of Liquids, Oxford University Press: 1987.
[3] H.H. Rugh, Phys. Rev. Lett. 78, 772 (1997).
[4] B.D. Butler, G. Ayton, O.G. Jepps, D.J. Evans, J. Chem. Phys. 109, 6519 (1998).
[5] G. Rickayzen, J.G. Powles, J. Chem. Phys. 114, 4333 (2001).
[6] J.G. Powles, G. Rickayzen, D.M. Heyes, Mol. Phys. 103, 1361 (2005).
[7] Y. Han, D.G. Grier, J. Chem. Phys. 122, 64907 (2005).
[8] K.P. Travis, C. Braga, J. Chem. Phys. 128, 14111 (2008).
[9] J. Delhommelle, D.J. Evans, J. Chem. Phys. 114, 6236 (2001).
[10] O.G. Jepps, G. Ayton, D.J. Evans, Phys. Rev. E 62, 4764 (2000).
[11] Y. Hiwatari, H. Matsuda, Pog. Theor. Phys. 47, 741 (1972).
[12] N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21, 1087 (1953).
Two configurational temperature expressions are investigated from the point of view of their utility as a diagnostic tool for Monte Carlo (MC) simulations. The MC calculations were performed for systems of spherically symmetric particles in the bulk and in a channel. Different density and system size conditions are considered. It is shown that the configurational temperature based on the ratio of two averages of the force functions can serve as a suitable method for calculating the temperature for the MC simulation. This configurational temperature can signal the presence of random number correlations and can serve as a cross-check formula in MC studies of strongly confined systems.
Key words:
computer simulations, configurational temperature, confined systems, Monte Carlo method, temperature
References:
[1] J.-P. Hansen, I.R. McDonald, Theory of Simple Liquids, 2005, 3rd. ed. Academic Press, Amsterdam.
[2] M.P. Allen, D.J. Tildesley Computer Simulation of Liquids, Oxford University Press: 1987.
[3] H.H. Rugh, Phys. Rev. Lett. 78, 772 (1997).
[4] B.D. Butler, G. Ayton, O.G. Jepps, D.J. Evans, J. Chem. Phys. 109, 6519 (1998).
[5] G. Rickayzen, J.G. Powles, J. Chem. Phys. 114, 4333 (2001).
[6] J.G. Powles, G. Rickayzen, D.M. Heyes, Mol. Phys. 103, 1361 (2005).
[7] Y. Han, D.G. Grier, J. Chem. Phys. 122, 64907 (2005).
[8] K.P. Travis, C. Braga, J. Chem. Phys. 128, 14111 (2008).
[9] J. Delhommelle, D.J. Evans, J. Chem. Phys. 114, 6236 (2001).
[10] O.G. Jepps, G. Ayton, D.J. Evans, Phys. Rev. E 62, 4764 (2000).
[11] Y. Hiwatari, H. Matsuda, Pog. Theor. Phys. 47, 741 (1972).
[12] N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21, 1087 (1953).
