Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces
Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces
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基于量子力学势面的碱金属硅酸盐分子动力学模拟
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
I. Okada
中科院分区：
文献类型：
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作者：
J. Habasaki;I. Okada
摘要在从头算的基础上，导出了两个碱式硅酸盐的势能参数集。一种是包含全离子碱的模型(模型I)，另一种是由团簇计算得出的模型(模型II)。这些组件是针对偏硅酸盐的晶体、玻璃和液体进行测试的。模型II在恒压条件下能够很好地再现这些结构，总体上要好于模型I。
Abstract Two potential parameter sets for alkali silicates were derived on the basis of ab-initio MO calculations. One is a model containing completely ionic alkali (model I), and another is that derived from cluster calculations (model II). These sets were tested against the crystal, glass, and liquid of metasilicates. The model II can reproduce these structures well under constant pressure conditions, and is found to be better than model I as a whole.