A new model of chemical bonding in ionic melts

被引：8

作者：

Chaban, Vitaly V. ^{[1
]}

Pereverzev, Yuriy V. ^{[1
]}

Prezhdo, Oleg V. ^{[1
]}

机构：

[1] Univ Rochester, Rochester, NY 14627 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 16期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; ABSOLUTE REACTION-RATES; SHEAR VISCOSITY; FORCE-FIELD; LIQUIDS; DIFFUSION; WATER; NACL;

D O I：

10.1063/1.4705668

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several times, our systems consist of a set of ions with an admixture of neutral atoms. The neutral atom subsystem is a consequence of the covalent/ionic state reduction, occurring in the liquid phase. Comparison of the calculated macroscopic properties (shear viscosity and self-diffusion constants) with the experiment demonstrates good performance of our model. The presented approach is inspired by a significant degree of covalent interaction between the alkali and chlorine atoms, predicted by the coupled cluster theory. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705668]

引用

页数：6

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