Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces
Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces
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DOI：
10.1021/acs.jced.7b00886
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发表时间：
2016-11
影响因子：
--
通讯作者：
R. Hellmann
中科院分区：
文献类型：
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作者：
R. Hellmann
在150 ~ 1200 K温度范围内，采用最先进的计算方法，测定了（CH 4 + C3 H8）和（CO2 + C3 H8）体系的交叉第二维里系数、稀气体剪切粘度、热导率和二元扩散系数的精确值。交叉第二维里系数的半经典计算使用迈耶抽样蒙特卡罗方法，而输运性质的计算通过经典轨道方法结合分子气体的动力学理论。本文报道了CH_4-C_3H_8和CO_2-C_3H_8相互作用所需的分子间势能面，而CH_4-CH_4、CO_2-CO_2和C_3H_8-C_3H_8相互作用所需的势能面则取自我们以前对纯气体的研究。所有的PES都是基于高层次的量子化学从头计算，并微调到最好的实验数据的第二维里和交叉第二维里系数。总的来说，协议的…
Accurate values for the cross second virial coefficients and dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the (CH4 + C3H8) and (CO2 + C3H8) systems were determined at temperatures from (150 to 1200) K using state-of-the-art computational approaches. The cross second virial coefficients were calculated semiclassically using the Mayer-sampling Monte Carlo method, while the transport properties were computed by means of the classical trajectory approach in conjunction with the kinetic theory of molecular gases. The required intermolecular potential energy surfaces (PESs) for the CH4–C3H8 and CO2–C3H8 interactions are reported in this work, whereas those for the CH4–CH4, CO2–CO2, and C3H8–C3H8 interactions were taken from our previous work on the pure gases. All PESs are based on high-level quantum-chemical ab initio calculations and were fine-tuned to the best experimental data for the second virial and cross second virial coefficients. Overall, the agreement of ...