A Fully Flexible Potential Model for Carbon Dioxide

›› 2009, Vol. 17 ›› Issue (2): 268-272.

A Fully Flexible Potential Model for Carbon Dioxide

朱爱梅, 张新波, 刘庆林, 张秋根

National Engineering Laboratory for Green Chemical Productions of Alcohols, Ethers and Esters, Department of Chemical and Biochemical Engineering, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China

收稿日期:2008-07-30 修回日期:2008-12-01 出版日期:2009-04-28 发布日期:2009-04-28
通讯作者: LIU Qinglin,E-mail:qlliu@xmu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China (50573063);the Program for New Century Excellent Talents in University of the State Ministry of Education (NCET-05-0566);the Specialized Research Fund for the Doctoral Program of Higher Education of China (2005038401)

A Fully Flexible Potential Model for Carbon Dioxide

ZHU Aimei, ZHANG Xinbo, LIU Qinglin, ZHANG Qiugen

National Engineering Laboratory for Green Chemical Productions of Alcohols, Ethers and Esters, Department of Chemical and Biochemical Engineering, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2008-07-30 Revised:2008-12-01 Online:2009-04-28 Published:2009-04-28
Supported by:
Supported by the National Natural Science Foundation of China (50573063);the Program for New Century Excellent Talents in University of the State Ministry of Education (NCET-05-0566);the Specialized Research Fund for the Doctoral Program of Higher Education of China (2005038401)

摘要/Abstract

摘要： A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique(GEMC).The average absolute deviation between our simulation and the literature experimental data for saturated liquid and vapor densities is 0.3% and 2.0%,respectively.Compared with the experimental data,our calculated results of critical properties(7.39 MPa,304.04 K,and 0.4679 g·cm^-3) are acceptable and are better than those from the rescaling the potential parameters of elementary physical model(EPM2).The agreement of our simulated densities of supercritical carbon dioxide with the experimental data is acceptable in a wide range of pressure and temperature.The radial distribution function estimated at the supercritical conditions suggests that the carbon dioxide is a nonlinear molecule with the C=O bond length of 0.117 nm and the O=C=O bond angle of 176.4°,which are consistent with Car-Parrinello molecular-dynamics(CPMD),whereas the EPM2 model shows large deviation at supercritical state.The predicted self-diffusion coefficients are in agreement with the experiments.

关键词: molecular simulations, radial distributions, fully flexible potential model, carbon dioxide

Abstract: A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique(GEMC).The average absolute deviation between our simulation and the literature experimental data for saturated liquid and vapor densities is 0.3% and 2.0%,respectively.Compared with the experimental data,our calculated results of critical properties(7.39 MPa,304.04 K,and 0.4679 g·cm^-3) are acceptable and are better than those from the rescaling the potential parameters of elementary physical model(EPM2).The agreement of our simulated densities of supercritical carbon dioxide with the experimental data is acceptable in a wide range of pressure and temperature.The radial distribution function estimated at the supercritical conditions suggests that the carbon dioxide is a nonlinear molecule with the C=O bond length of 0.117 nm and the O=C=O bond angle of 176.4°,which are consistent with Car-Parrinello molecular-dynamics(CPMD),whereas the EPM2 model shows large deviation at supercritical state.The predicted self-diffusion coefficients are in agreement with the experiments.

Key words: molecular simulations, radial distributions, fully flexible potential model, carbon dioxide

朱爱梅, 张新波, 刘庆林, 张秋根. A Fully Flexible Potential Model for Carbon Dioxide[J]. , 2009, 17(2): 268-272.

ZHU Aimei, ZHANG Xinbo, LIU Qinglin, ZHANG Qiugen. A Fully Flexible Potential Model for Carbon Dioxide[J]. , 2009, 17(2): 268-272.

参考文献

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A Fully Flexible Potential Model for Carbon Dioxide

A Fully Flexible Potential Model for Carbon Dioxide

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