Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering
DOI:
https://doi.org/10.31349/RevMexFis.66.258Keywords:
partial and pair distribution functions, RMC simulation, glassy, supercooled liquid and liquid stateAbstract
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.
References
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
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