On the hydration structure of LiCl aqueous solutions: A Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations

作者: I. Harsányi , Ph. A. Bopp , A. Vrhovšek , L. Pusztai

DOI: 10.1016/J.MOLLIQ.2010.10.010

关键词:

摘要: Reverse Monte Carlo (RMC) calculations have been carried out on aqueous LiCl solutions at several concentrations, comparing experimental X-ray and neutron diffraction data with partial radial distr ...

参考文章(35)
The physics and chemistry of aqueous ionic solutions D. Reidel Pub. Co. , Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers. ,(1987) , 10.1007/978-94-009-3911-0
Werner Kunz, H. Krienke, Josef Barthel, Physical Chemistry of Electrolyte Solutions: Modern Aspects ,(1998)
A P Copestake, G W Neilson, J E Enderby, The structure of a highly concentrated aqueous solution of lithium chloride Journal of Physics C: Solid State Physics. ,vol. 18, pp. 4211- 4216 ,(1985) , 10.1088/0022-3719/18/22/005
LÉO DEGRÈVE, FERNANDA M. MAZZÉ, Molecular simulation of LiCl aqueous solutions Molecular Physics. ,vol. 101, pp. 1443- 1453 ,(2003) , 10.1080/0026897031000092256
Kazuyasu Ibuki, Philippe A. Bopp, Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range Journal of Molecular Liquids. ,vol. 147, pp. 56- 63 ,(2009) , 10.1016/J.MOLLIQ.2008.08.005
Viktória Mile, László Pusztai, Hector Dominguez, Orest Pizio, Understanding the structure of aqueous cesium chloride solutions by combining diffraction experiments, molecular dynamics simulations, and reverse Monte Carlo modeling. Journal of Physical Chemistry B. ,vol. 113, pp. 10760- 10769 ,(2009) , 10.1021/JP900092G
Guillaume Evrard, László Pusztai, Reverse Monte Carlo modelling of the structure of disordered materials with RMC++ : a new implementation of the algorithm in C++ Journal of Physics: Condensed Matter. ,vol. 17, pp. 1- 13 ,(2005) , 10.1088/0953-8984/17/5/001
László Pusztai, Orest Pizio, Stefan Sokolowski, Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water Journal of Chemical Physics. ,vol. 129, pp. 184103- 184103 ,(2008) , 10.1063/1.2976578
P. A. Doyle, P. S. Turner, Relativistic Hartree–Fock X‐ray and electron scattering factors Acta Crystallographica Section A. ,vol. 24, pp. 390- 397 ,(1968) , 10.1107/S0567739468000756
Ildikó Harsányi, László Pusztai, Hydration of ions in aqueous RbCl solutions. Journal of Physics: Condensed Matter. ,vol. 19, pp. 335208- ,(2007) , 10.1088/0953-8984/19/33/335208