On the properties of methanolic NaCl solution by molecular dynamics simulations

被引:1
作者
Cruz Sanchez, M. [1 ]
Dominguez, H. [2 ]
Pizio, O. [1 ]
机构
[1] Univ Nacl Autonoma Mexico, Inst Quim, Cd De Mexico 04510, Mexico
[2] Univ Nacl Autonoma Mexico, Inst Invest Mat, Cd De Mexico 04510, Mexico
关键词
methanol; sodium chloride; microscopic structure; molecular dynamics simulations; ANGLE NEUTRON-SCATTERING; ACETONITRILE-WATER MIXTURES; SODIUM-CHLORIDE SOLUTIONS; INDUCED PHASE-SEPARATION; X-RAY-SCATTERING; DIFFRACTION EXPERIMENTS; UNIVALENT ELECTROLYTES; POTENTIAL FUNCTIONS; AQUEOUS-SOLUTIONS; LIQUID METHANOL;
D O I
10.5488/CMP.23.23602
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields for methanol are involved. Concerning ion solutes we used the Joung-Cheatham, Smith-Dang models as well as the model from the laboratory of Vrabec. Our principal focus is to evaluate the quality of predictions of different combinations of models for basic properties of these solutions. Specifically, we explored the change of density on molality, the structural properties in terms of various pair distribution functions, the coordination numbers, the number of ion pairs and the average number of hydrogen bonds. In addition, changes of the self-diffusion coefficients of species, the solvent dielectric constant and the evolution of the surface tension with ion concentration are described.
引用
收藏
页码:1 / 18
页数:18
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