AN EQUATION OF STATE FOR REAL FLUIDS BASED ON THE LENNARD-JONES POTENTIAL
AN EQUATION OF STATE FOR REAL FLUIDS BASED ON THE LENNARD-JONES POTENTIAL
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基于Lennard-Jones势的实际流体状态方程
DOI：
10.1021/jp9620476
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
A. Teja
中科院分区：
文献类型：
--
作者：
T. Sun;A. Teja
在T* = 0.45 ~ T* = 6.0的温度范围内，通过对计算机模拟数据进行补充，重新计算LJ势的前五个维里系数，得到了一组新的基于LJ势的修正的Benedict-Webb-Rubin（MBWR）方程的常数。这些维里系数在一个详细的表格中给出，该表格适合于计算处于蒸气状态的LJ流体的内能和压力。MBWR方程也扩展到烷烃包括一个依赖于温度的能量参数的LJ势。由此得到的方程被认为是令人满意的关联实验数据的液体密度和蒸汽压，并在预测的热容的正构烷烃高达正十六烷。每个正构烷烃只需要三个参数就可以表征，而且这些参数随正构烷烃中碳原子数的变化呈现规律性的变化。
A new set of constants for the modified Benedict−Webb−Rubin (MBWR) equation based on the Lennard-Jones (LJ) potential were obtained in the temperature range T* = 0.45 to T* = 6.0 by supplementing computer simulation data with data obtained by recalculating the first five virial coefficients of the LJ potential. These virial coefficients are presented in a detailed table that is suitable for the calculation of the internal energy and pressure of the LJ fluid in the vapor state. The MBWR equation was also extended to the alkanes by including a temperature-dependent energy parameter in the LJ potential. The resulting equation was found to be satisfactory for correlating experimental data for the liquid density and vapor pressure and in predicting the heat capacity of n-alkanes upto n-hexadecane. Only three parameters are required to characterize each n-alkane, and furthermore, the parameters show regular behavior with the number of carbon atoms in the n-alkane.