Screened Potential in a Reverse Monte Carlo (RMC) Simulation
A structural study of an aqueous electrolyte whose
experimental results are available. It is a solution of LiCl-6H2O type
at glassy state (120K) contrasted with pure water at room temperature
by means of Partial Distribution Functions (PDF) issue from neutron
scattering technique. Based on these partial functions, the Reverse
Monte Carlo method (RMC) computes radial and angular correlation
functions which allow exploring a number of structural features of
the system. The obtained curves include some artifacts. To remedy
this, we propose to introduce a screened potential as an additional
constraint. Obtained results show a good matching between
experimental and computed functions and a significant improvement
in PDFs curves with potential constraint. It suggests an efficient fit of
pair distribution functions curves.
[1] R.L. Mc Greevy, M.A. Howe and J.D. Wicks, RMCA Version 3, "A
General Purpose Reverse Monte Carlo Code", (1993).
[2] M.T. Dove, M.G. Tucker, S.A. Wells and D.A. Keen, EMU note in
Mineralogy, Vol.4, Chapter 4, 2002, pp. 59-82.3
[3] R. L. Mc Greevy, P. Zetterström, Current Opinion in Solid State and
Materials Science, 7(1), 2003, pp. 41-47.
[4] R. L. Mc Greevy, J. Cond. Matter, 13, 2001, pp. R877-R913.
[5] R. L. Mc Greevy, L. Pusztai, Mol. Simul. 1(6), 1988, pp. 359-367.
[6] N. Metropolis, A. W. Rosenblouth, M. N. rosenbluth, A. H. teller and E.
Teller, J. Phys. Chem. 21, 1953, pp. 1087.
[7] J.F.Jal, K. Soper, P. Carmona and J. Dupuy, J. Phys. Cond. Matter, 3(5),
1991, pp. 551-567.
[8] B. Prével, J.F. Jal, J. Dupuy-Philon, A.K. Soper, J. Chem. Phys. 103,
1995, pp. 1886.
[9] M. Kotbi, H. Xu, Mol. Phys. 94(2), 1998, pp. 373.
[10] P. Bopp, G. Jancs├│ and K. Heinzinger, Chem. Phys. Letters, 98(2),
1983. pp. 129-133.
[11] R. Bellisent, C. Bergman, P. Ceolin and J. P. Gasparad, Phys. Rev.
Letters, 59, 1987,pp. 661-663.
[12] S. Phatisena, J. Sci. Soc. Thailand, 13, 221 (1987)
[13] M. Kotbi, H. Xu, M. Habchi and Z. Dembahri, Phys Letters A, 315(6),
2003, pp. 463-466.
[1] R.L. Mc Greevy, M.A. Howe and J.D. Wicks, RMCA Version 3, "A
General Purpose Reverse Monte Carlo Code", (1993).
[2] M.T. Dove, M.G. Tucker, S.A. Wells and D.A. Keen, EMU note in
Mineralogy, Vol.4, Chapter 4, 2002, pp. 59-82.3
[3] R. L. Mc Greevy, P. Zetterström, Current Opinion in Solid State and
Materials Science, 7(1), 2003, pp. 41-47.
[4] R. L. Mc Greevy, J. Cond. Matter, 13, 2001, pp. R877-R913.
[5] R. L. Mc Greevy, L. Pusztai, Mol. Simul. 1(6), 1988, pp. 359-367.
[6] N. Metropolis, A. W. Rosenblouth, M. N. rosenbluth, A. H. teller and E.
Teller, J. Phys. Chem. 21, 1953, pp. 1087.
[7] J.F.Jal, K. Soper, P. Carmona and J. Dupuy, J. Phys. Cond. Matter, 3(5),
1991, pp. 551-567.
[8] B. Prével, J.F. Jal, J. Dupuy-Philon, A.K. Soper, J. Chem. Phys. 103,
1995, pp. 1886.
[9] M. Kotbi, H. Xu, Mol. Phys. 94(2), 1998, pp. 373.
[10] P. Bopp, G. Jancs├│ and K. Heinzinger, Chem. Phys. Letters, 98(2),
1983. pp. 129-133.
[11] R. Bellisent, C. Bergman, P. Ceolin and J. P. Gasparad, Phys. Rev.
Letters, 59, 1987,pp. 661-663.
[12] S. Phatisena, J. Sci. Soc. Thailand, 13, 221 (1987)
[13] M. Kotbi, H. Xu, M. Habchi and Z. Dembahri, Phys Letters A, 315(6),
2003, pp. 463-466.
@article{"International Journal of Engineering, Mathematical and Physical Sciences:52238", author = "M. Habchi and S. M. Mesli and M. Kotbi", title = "Screened Potential in a Reverse Monte Carlo (RMC) Simulation", abstract = "A structural study of an aqueous electrolyte whose
experimental results are available. It is a solution of LiCl-6H2O type
at glassy state (120K) contrasted with pure water at room temperature
by means of Partial Distribution Functions (PDF) issue from neutron
scattering technique. Based on these partial functions, the Reverse
Monte Carlo method (RMC) computes radial and angular correlation
functions which allow exploring a number of structural features of
the system. The obtained curves include some artifacts. To remedy
this, we propose to introduce a screened potential as an additional
constraint. Obtained results show a good matching between
experimental and computed functions and a significant improvement
in PDFs curves with potential constraint. It suggests an efficient fit of
pair distribution functions curves.", keywords = "RMC simulation; Screened potential; partial and pair
distribution functions; glassy and liquid state", volume = "6", number = "6", pages = "647-5", }