Abstract
The reverse Monte Carlo (RMC) simulation is applied in the study of an aqueous electrolyte LiCl6H2O. On the basis of the available experimental neutron scattering data, RMC computes pair radial distribution functions in order to explore the structural features of the system. The obtained results include some unrealistic features. To overcome this problem, we use the hybrid reverse Monte Carlo (HRMC), incorporating an additional energy constraint in addition to the usual constraints of the pair correlation functions and average coordination. Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in pair partial distribution curves. This kind of study can be considered as a useful test for a defined interaction model for conventional simulation techniques
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References
I. Harsányi, L. Temleitner, B. Beuneu, L. Pusztai, J. Mol. Liq. 165, 94 (2012)
I. Harsányi, Ph.A. Bopp, A. Vrhovšek, L. Pusztai, J. Mol. Liq. 158, 61 (2011)
K. Winkel, M. Seidl, T. Loerting, L.E. Bove, S. Imberti, V. Molinero, F. Bruni, R. Mancinelli, M.A. Ricci, J. Chem. Phys. 134, 024515 (2011)
I. Harsányi, L. Pusztai, J. Chem. Phys. 122, 124512 (2005)
M.V. Fedotova, R.D. Oparin, V.N. Trostin, J. Struct. Chem. 43, 473 (2002)
J.F. Jal, K. Soper, P. Carmona, J. Dupuy, J. Phys: Condens. Matter 3, 551 (1991)
J. Dupuy-Philon, J.F. Jal, B. Prvel, J. Mol. Liq. 64, 13 (1995)
B. Prvel, J.F. Jal, J. Dupuy-Philon, A.K. Soper, J. Chem. Phys. 103, 1886 (1995)
A. Aouizerat-Elarby, H. Dez, B. Prevel, J.F. Jal, J. Bert, J. Dupuy-Philon, J. Molec. Liq. 84, 289 (2000)
R.L. Mc Greevy, L. Pusztai, Molec. Simul. 1, 359 (1988)
M. Kotbi, H. Xu, Mol. Phys. 94, 373 (1998)
M. Kotbi, H. Xu, M. Habchi, Z. Dembahri, Phys Lett. A, 315, 463 (2003)
G. Opletal, T. Petersen, B. O’Malley, I. Snook, D.G. McCulloch, N.A. Marks, I. Yarovsky, Molec. Simul. 28, 927 (2002)
T. Petersen, I. Yarovsky, I. Snook, D.G. McCulloch, G. Opletal, Carbon 41, 2403 (2003)
G. Opletal, T.C. Petersen, D.G. McCulloch, I.K. Snook, I. Yarovsky, J. Phys.: Condens. Matter 17, 2605 (2005)
J. Pikunic, C. Clinard, N. Cohaut, K.E. Gubbins, J.-M. Guet, R.J.-M. Pellenq, I. Rannou, J.N. Rouzaud, Langmuir 19, 8565 (2003)
R. Evans, Molec. Simul. 4, 409 (1990)
R.L. Mc Greevy, J. Cond. Matter 13, R877 (2001)
G. Opletal, T.C. Petersen, B. O’Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky, Comput. Phys. Commun. 178, 777 (2008)
R.L. Mc Greevy, P. Zetterstrm, Curr. Opin. Solid State Mater. Sci. 7, 41 (2003)
W.M. Bartczac, J. Kroh, M. Zapalowzki, K. Pernal, Philos. Trans. Roy. Soc. Lond. 359, 1539 (2009)
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. Chem. 21, 1087 (1953)
S. Phatisena, J. Sci. Soc. Thailand 13, 221 (1987)
M.R. Setare, S. Haidari, Phys. Scr. 81, 065201 (2010)
P. Bopp, G. Jancs, K. Heinzinger, Chem. Phys. Lett. 98, 129 (1983)
NATO Adv. Sci. Inst. Ser. C, Mathematical and Physical Science, edited by M.C. Bellissent-Funel, G.W. Neilson (Kluwer Academic, Dordrecht, 1986), Vol. 205
R. Bellissent, C. Bergman, R. Ceolin, J.P. Gaspard, Phys. Rev. Lett. 59, 661 (1987)
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Habchi, M., Mesli, S.M., Kotbi, M. et al. Structural modelling of the LiCl aqueous solution by the hybrid reverse Monte Carlo (HRMC) simulation. Eur. Phys. J. B 85, 255 (2012). https://doi.org/10.1140/epjb/e2012-21027-2
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DOI: https://doi.org/10.1140/epjb/e2012-21027-2