Monte Carlo simulations on the local density inhomogeneities of sub- and supercritical carbon dioxide: Statistical analysis based on the Voronoi tessellation
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- 作者：Tae Jun Yoon1 ; Min Young Ha1 ; Won Bo Lee ; wblee@snu.ac.kr" class="auth_mail" title="E-mail the corresponding author ; Youn-Woo Lee ; ywlee@snu.ac.kr" class="auth_mail" title="E-mail the corresponding author
- 关键词：Density inhomogeneities ; Carbon dioxide ; Local density distribution ; Inverse Gamma-Normal mixture model ; Mean local density
- 刊名：The Journal of Supercritical Fluids
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：119
- 期：Complete
- 页码：36-43
- 全文大小：1196 K
文摘
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MC simulations were used to study the density augmentation of supercritical CO2.
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Voronoi tessellation was performed to obtain the local densities of molecules.
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The density distributions of CO2 (v) were fitted to an Inverse Gamma distribution.
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The density distributions of CO2 (l) were fitted to a Normal distribution.
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An Inverse Gamma-Normal mixture were used as the density distribution of CO2 (sc).