Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering

M. Habchi, S. M. Mesli, M. Ziane, M. Kotbi


A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modelling of the LiCl6H2O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo (HRMC) simulation in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to get provide detailed information on the hydration shell structures through the obtained pair correlations.


partial and pair distribution functions; RMC simulation; glassy; supercooled liquid and liquid state

Full Text:



Li Fei, Yuan Junsheng, Li Dongchan, Li Shenyu,Han Zhen, J. Molecular Structure 38, (2015), 1081.

A. Chandra, J. Phys. Chem. B 107, (2003), 3899-3906.

M. Habchi, M. Ziane, S.M. Mesli, A. Derouiche, F. Benzouine, M. Kotbi, J. of optoelectronics and advancedmaterials, 17, (2015), 1785 - 1793.

M. Habchi, S. M. Mesli, M. Kotbi, H. Xu, Eur. Phys. J. B 85, (2012), 255.

Jia-Jia Xu, Hai-Bo Yi, Hui-Ji Li and Yun Chen J. Molecular Physics 54, (2013), 860244.

M. Kotbi, H. Xu, M. Habchi, Z. Dembahri, Phys. Lett. A 315, (2003) 463.

I. Harsanyi and L. Pusztai, J. Chem. Phys 137, (2012), 204503.

I. Harsanyi, Ph.A. Bopp, A. Vrhovek, L. Pusztai, J. Mol. Liq 158, (2011), 61-67.

S. Bouazizi, S. Nasr, J. Mol. Liq 197, (2014), 77-83. 10. S. Bouazizi, S. Nasr, J. Molecular Structure 875, (2008), 121-129.

Eva. Pluharova, Henry.E. Fischerb, Philip.E. Masona, and Pavel. Jungwirth J. Molecular Physics 112, (2014), 1230-1240.

A. Botti, F. Bruni, S. Imberti, M.A. Ricci, A.K. Soper J. Chem. Phys 120, (2014), 1230-1240.

L. Petit, R. Vuilleumier, P. Maldivi, C. Adamo, J. Chem. Theory.

Comput 4, (2008), 1040?1048.

F. Bruni, M.A. Ricci, and A.K. Soper J. Chem. Phys 114, (2001)- 8056.

S. Chowdhuri and A. Chandra J. Chem. Phys 115, (2001), 3732.

K.Winkel, M. Seidl, T. Loerting, L.E. Bove, S. Imberti, V. Molinero, F. Bruni, R. ancinelli, M.A. Ricci, J. Chem. Phys. 134, (2011), 024515.

A. Aouizerat-Elarby, H. Dez, B. Prevel, J.F. Jal, J. Bert, J. Dupuy-Philon, J. Molec. Liq 84, (2000), 289.

M. Kotbi, H. Xu, Mol. Phys 94, (1998), 373.

J. Dupuy-Philon, J.F. Jal, B. Prvel, J. Mol. Liq 64, (1995), 13.

B. Prvel, J.F. Jal, J. Dupuy-Philon, A.K. Soper, J. Chem. Phys 103, (1995), 1886.

J.F. Jal, K. Soper, P. Carmona, J. Dupuy, J. Phys: Condens. Matter 3, (1991), 551.

Hribar, B. Southall, N. T. Vlachy V. and Dill, K. A. (2004).

How ions affect the structure of water. Journal of the American

Chemical Society, 124, 12302-12311.

I.Waluyo, C. Huang, D. Nordlund, U. Bergmann, T. M.Weiss,

Lars G. M. Pettersson, and A. Nilsson, JOURNAL OF CHEMICAL

PHYSICS 134, (2011)-064513.

R.L. McGreevy, L. Pusztai, Molec.Simul 1, (1988)-359.

R.L. McGreevy, J. Cond. Matter 13, (2001), R877.

R.L. McGreevy, P. Zetterstrm, Curr.Opin.Solid State Mater.Sci

, (2003), 41.

W.M. Bartczac, J. Kroh, M. Zapalowzki, K. Pernal, Philos.

Trans. Roy. Soc. Lond 359, (2009), 1539.

McCulloch D G, McKenzie D R and Goringe C M Phys. Rev.

B 61, (2000), 2349.

N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H.

Teller, E. Teller, J. Chem. Phys. Chem 21, (1959), 1087.

McGreevy R L, Howe M A, Keen D A and Clausen K N Inst.

Phys. Conf. Ser 107, (1990), 165.

Pikunic J, Pellenq R J M, Thomson K T, Rouzaud J N, Levitz

P and Gubbins K E Stud. Surf.Sci. Catal 132, (2001), 646.

O’Malley B, Snook I and McCulloch D G Phys. Rev. B 57,

(1998) 14148.

S. M. Mesli, M. Habchi, M. Kotbi, H. Xu, Condens. Matter.

Phys ,85, (2013), 1-16.

G. Opletal, T. C. Petersen, B. O’Malley, I. K. Snook, D. G. Mc-

Culloch, I. Yarovsky, Comput. Phys. Commun 178, (2008) , 777.

S. M. Mesli, M. Habchi, R.Benallal,M. Kotbi. Journal of Optoelectronics and Advanced Materials 17,(2015), 1391 - 1396.

G. Opletal, T. C. Petersen, B. O’Malley, Snook I.K., D. G. Mc-

Culloch, N. Marks, I. Yarovsky, Mol. Simul 28, (2002), 927.

S. Gruenhut, MacFarlane, R. Douglas, J. Non-Cryst. Solids

, (1995), 356-362.

J. Lucas, C.A Angell, S. Tamaddon, Mater.Res.Bull Non-Cryst

, (1984), 945.

P Kumar, S. R. Varanasi, S. Yashonath, J. Phys. Chem. B 2013,

, 8196-8208



  • There are currently no refbacks.

REVISTA MEXICANA DE FÍSICA, year 67, issue 2, March-April 2021. Bimonthly Journal published by Sociedad Mexicana de Física, A. C. Departamento de Física, 2º Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Apartado Postal 70-348. Tel. (+52)55-5622-4946,, e-mail: Chief Editor: José Alejandro Ayala Mercado. INDAUTOR Certificate of Reserve: 04-2019-080216404400-203, ISSN: 2683-2224 (on line), 0035-001X (print), both granted by Instituto Nacional del Derecho de Autor. Responsible for the last update of this issue, Technical Staff of Sociedad Mexicana de Física, A. C., Fís. Efraín Garrido Román, 2º. Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Date of last modification, March 1st., 2021.

The responsibility of the materials published in Revista Mexicana de Física rests solely with their authors and their content does not necessarily reflect the criteria of the Editorial Committee or the Sociedad Mexicana de Física. The total or partial reproduction of the texts hereby published is authorized as long as the complete source and the electronic address of the publications are cited.

There is no fee for article processing, submission or publication.

Revista Mexicana de Física by Sociedad Mexicana de Física, A. C. is distributed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License