当前位置: X-MOL 学术J. Chem. Eng. Data › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2017-12-24 00:00:00 , DOI: 10.1021/acs.jced.7b00886
Robert Hellmann 1
Affiliation  

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 the calculated thermophysical property values with the few available experimental data is satisfactory.

中文翻译:

精确分子间势能面的(CH 4 + C 3 H 8)和(CO 2 + C 3 H 8)系统的交叉第二维里系数和稀气体传输特性

(CH 4 + C 3 H 8)和(CO 2 + C 3 H 8)系统的交叉第二维里系数和稀气体剪切粘度,热导率和二元扩散系数的准确值是在(150)的温度下确定的至1200)K,使用最先进的计算方法。交叉第二维里系数使用Mayer采样蒙特卡罗方法进行半经典计算,而传输特性则通过经典轨迹法结合分子气体动力学理论进行计算。CH 4 –C 3 H所需的分子间势能面(PESs)8和CO 2 -C 3 H 8的相互作用在这项工作中被报道,而CH 4 -CH 4,CO 2 -CO 2和C 3 H 8 -C 3 H 8的相互作用是从我们之前的工作中获得的纯净的气体。所有的PES都是基于高级量子化学从头算的,并且已针对第二维里系数和交叉第二维里系数进行了微调,以达到最佳实验数据。总的来说,所计算的热物理性质值与少量可用的实验数据的一致性是令人满意的。
更新日期:2017-12-27
down
wechat
bug