Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

Sundaram Balasubramanian; Axel Kohlmeyer; Michael L. Klein

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Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

机译：超临界二氧化碳的从头算分子动力学研究，包括分散校正

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Density functional theory based ab initio molecular dynamics simulations with explicit inclusion of empirical van der Waals (vdW) corrections of supercritical carbon dioxide have been performed.Significant changes in the intermolecular pair correlation functions of the fluid modeled with the added vdW interactions are observed, particularly at lower densities. The closest neighbor to a molecule is seen to be oriented in a distorted T-shaped geometry, consistent with earlier experiments and simulations.

机译：进行了基于密度泛函理论的从头算分子动力学模拟，其中明确包括了对超临界二氧化碳的经验范德华（vdW）校正。观察到的流体分子间对相关函数的显着变化以及添加的vdW相互作用以较低的密度。与早期的实验和模拟一致，可以看到与分子最接近的邻居以扭曲的T形几何结构定向。

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《The Journal of Chemical Physics》 |2009年第14期|共4页
作者
Sundaram Balasubramanian; Axel Kohlmeyer; Michael L. Klein;
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正文语种 eng
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functional; correlation; distorted;

机译：功能;相关;失真;

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1. Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections [J] . Sundaram Balasubramanian, Axel Kohlmeyer, Michael L. Klein The Journal of Chemical Physics . 2009,第14期

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Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

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