标题： 含杂质CO2的热物理性质与相行为：分子模拟的见解 显示英文标题

标题： Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations

摘要： 实验测定二氧化碳运输系统中常见的各种组成成分的热物理性质极具挑战性。 为克服这一挑战，我们针对富含CO2的混合物进行了蒙特卡洛（MC）和分子动力学（MD）模拟，计算了诸如密度、热膨胀系数、等温压缩率、热容、焦耳-汤姆逊系数、声速以及粘度等热物理性质，这些性质在温度范围(235-313)K和压力范围(20-200)bar下得到。 我们计算了纯CO2以及含有N2、Ar、H2和CH4杂质（1-10）mol%的CO2富集混合物的热物理性质，并与现有的状态方程（EoS）得到了良好的一致性。 我们发现杂质会降低气体相中的热膨胀系数、等温压缩率、热容和焦耳-汤姆逊系数的数值，而这些值在液体相和超临界相中则会增加。 相反，杂质在气体相中增加了声速的数值，在液体相和超临界相中则降低了该数值。 我们提供了大量关于富含CO2且含有各种杂质的混合物的热物理性质数据集，这将有助于设计二氧化碳运输系统的安全高效运行。 显示英文摘要

摘要： Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD) simulations of CO2 rich mixtures to compute thermophysical properties such as densities, thermal expansion coefficients, isothermal compressibilities, heat capacities, Joule-Thomson coefficients, speed of sound, and viscosities at temperatures (235-313) K and pressures (20-200) bar. We computed thermophysical properties of pure CO2 and CO2 rich mixtures with N2, Ar, H2, and CH4 as impurities (1-10) mol% and showed good agreement with available equations of state (EoS). We showed that impurities decrease the values of thermal expansion coefficients, isothermal compressibilities, heat capacities, and Joule-Thomson coefficients in the gas phase, while these values increase in the liquid and supercritical phases. In contrast, impurities increase the value of speed of sound in the gas phase and decrease it in the liquid and supercritical phases. We present an extensive data set of thermophysical properties for CO2 rich mixtures with various impurities, which will help to design the safe and efficient operation of CO2 transportation systems.