Molecular dynamics simulation of molten Li2CO3 and Na2CO3
Molecular dynamics simulation of molten Li2CO3 and Na2CO3
复制标题
熔融Li2CO3和Na2CO3的分子动力学模拟
DOI：
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发表时间：
1990
期刊：
影响因子：
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通讯作者：
J. Habasaki
中科院分区：
文献类型：
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作者：
J. Habasaki
Molecular dynamics simulation of molten Li2CO3 and Na2CO3 has been performed. The parameters of the pair potentials have been obtained from MO calculation by using a 3–21 G basis set. Comparison of structure of Li2CO3 with Na2CO3 reveals that the difference in predominant position of the cations with respect to the neighbouring anion may be explained in terms of the difference in the ionic radii of the cations. Some dynamic properties such as self-diffusion and rotational motion of the anion are also discussed in relation to the structures.
