MOLECULAR-DYNAMICS STUDY OF LIQUID CARBON-DIOXIDE
MOLECULAR-DYNAMICS STUDY OF LIQUID CARBON-DIOXIDE
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DOI：
10.1016/0010-4655(89)90106-9
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发表时间：
1989-03-01
影响因子：
6.3
通讯作者：
ROBINSON, GW
中科院分区：
文献类型：
--
作者：
ZHU, SB;ROBINSON, GW
在CRAY X-MP超级计算机上对三相点附近的液态二氧化碳进行了分子动力学（MD）模拟。利用最近提出的二硫化碳分子间相互作用势模型，导出了一个经验分子间相互作用势。此外，通过一个简单的算法，引入了分子内的自由度。静态结构，含时关联函数和振动光谱的计算结果与实验数据和其他分子动力学结果进行了比较。
Molecular dynamics (MD) simulation of liquid carbon dioxide near the triple point is carried out on the CRAY X-MP supercomputer. An empirical intermolecular potential is derived by use of the model proposed recently for carbon disulphide. In addition, the intramolecular degrees of freedom are introduced through a simple algorithm. Calculated results on static structure, time-dependent correlation functions, and vibrational spectra are compared with experimental data and other molecular dynamics results.