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本文以两中心的Lennard-Jones(2CLJ)流体为研究对象,通过引入与温度相关的势能参数,提出了改进型的2CLJDQP势能函数模型。应用此模型计算了乙烷(C_2H_6)、六氟乙烷(C_2F_6)、氟甲烷(CH3F)、氯甲烷(CH_3Cl)、1,1,1-三氟乙烷(CH3CF3)、二氟乙烷(CH_3CHF_2)的第二维里系数,较之2CLJDQP模型的计算结果,引进温度修正的改进型2CLJDQP势能函数模型计算精度显著提高,更加真实地描述了线型分子间的相互作用。计算结果表明,其中,以上物质第二维里系数的计算偏差分别为2.87%、5.45%、1.74%、5.85%、2.29%、2.31%。
In this paper, the two-center Lennard-Jones (2CLJ) fluid is taken as the research object. An improved 2CLJDQP potential function model is proposed by introducing temperature-dependent potential energy parameters. Using this model, we calculated the molar ratio of ethane (C_2H_6), hexafluoroethane (C_2F_6), fluoromethane (CH 3 F), CH_3Cl, 1,1,1-trifluoroethane (CH_3CF_3) Compared with the results of 2CLJDQP model, the accuracy of the improved 2CLJDQP potential function model with temperature correction is significantly improved, and the interaction between linear molecules is more truly described. The calculation results show that the calculated deviation of the second virial coefficient of the above materials are 2.87%, 5.45%, 1.74%, 5.85%, 2.29% and 2.31% respectively.