Transport properties of carbon dioxide and methane from molecular dynamics simulations

爱因斯坦关系 分子动力学 甲烷 参数化(大气建模) 力场(虚构) 扩散 统计物理学 热扩散率 自扩散 热导率 化学 热力学 物理 计算化学 辐射传输 自助服务 业务 有机化学 公制(单位) 营销 经济 量子力学 运营管理
作者
Cassiano Gomes Aimoli,Edward J. Maginn,Charlles R. A. Abreu
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:141 (13) 被引量:126
标识
DOI:10.1063/1.4896538
摘要

Transport properties of carbon dioxide and methane are predicted for temperatures between (273.15 and 573.15) K and pressures up to 800 MPa by molecular dynamics simulations. Viscosities and thermal conductivities were obtained through the Green–Kubo formalism, whereas the Einstein relation was used to provide self-diffusion coefficient estimates. The differences in property predictions due to the force field nature and parametrization were investigated by the comparison of seven different CO2 models (two single-site models, three rigid three-site models, and two fully flexible three-site models) and three different CH4 models (two single-site models and one fully flexible five-site model). The simulation results show good agreement with experimental data, except for thermal conductivities at low densities. The molecular structure and force field parameters play an important role in the accuracy of the simulations, which is within the experimental deviations reported for viscosities and self-diffusion coefficients considering the most accurate CO2 and CH4 models studied. On the other hand, the molecular flexibility does not seem to improve accuracy, since the explicit account of vibrational and bending degrees of freedom in the CO2 flexible models leads to slightly less accurate results. Nonetheless, the use of a correctional term to account for vibrational modes in rigid models generally improves estimations of thermal conductivity values. At extreme densities, the caging effect observed with single-site representations of the molecules restrains mobility and leads to an unphysical overestimation of viscosities and, conversely, to the underestimation of self-diffusion coefficients. This result may help to better understand the limits of applicability of such force fields concerning structural and transport properties of dense systems.

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