Simulations of Vapor-Liquid Equilibria: Routine versus Thoroughness
Simulations of Vapor-Liquid Equilibria: Routine versus Thoroughness
复制标题
汽液平衡模拟：常规与彻底性
DOI：
10.1021/acs.jced.6b00539
复制
发表时间：
2016
影响因子：
--
通讯作者：
I. Nezbeda
中科院分区：
文献类型：
--
作者：
I. Nezbeda
对选定的汽液平衡文献数据进行了分析，发现在许多情况下波动很大或精度很低，而且不一致，其中一些甚至是不正确的。因此，使用这些数据可能导致对其他属性（例如，临界点位置）的可疑估计。结果表明，将蒸汽压缩因子作为温度的函数沿其平衡曲线沿着绘制，可以提供一个简单而有力的测试，这些数据的精度和正确性。实例给出了几种模型的水，也为三个选定的复杂的有机流体的模拟数据已在文献中报道。
Selected vapor–liquid equilibrium literature data have been analyzed revealing in many cases very large fluctuations or very low precision, and inconsistencies, with some of them being even incorrect. Consequently, use of such data may result in a questionable estimate of other properties as, for example, the critical point location. It is shown that plotting the vapor compressibility factor as a function of temperature along its equilibrium curve may provide a simple but strong test of precision and correctness of such data. Examples are given for several models of water and also for three selected complex organic fluids for which simulation data have been reported in literature.