Raju D, Ramdin M, Vlugt T J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.
J Chem Eng Data. 2024 Jul 12;69(8):2735-2755. doi: 10.1021/acs.jced.4c00268. eCollection 2024 Aug 8.
Experimentally determining thermophysical properties for various compositions commonly found in CO transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and Molecular Dynamics (MD) simulations of CO 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 of (235-313) K and pressures of (20-200) bar. We computed thermophysical properties of pure CO and CO rich mixtures with N, Ar, H, and CH as impurities of (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 CO rich mixtures with various impurities, which will help to design the safe and efficient operation of CO transportation systems.
通过实验确定二氧化碳运输系统中常见的各种成分的热物理性质极具挑战性。为克服这一挑战，我们对富含一氧化碳的混合物进行了蒙特卡罗（MC）和分子动力学（MD）模拟，以计算在（235 - 313）K温度和（20 - 200）巴压力下的热物理性质，如密度、热膨胀系数、等温压缩系数、热容、焦耳 - 汤姆逊系数、声速和粘度。我们计算了纯一氧化碳以及含有（1 - 10）mol%的氮气、氩气、氢气和甲烷作为杂质的富含一氧化碳混合物的热物理性质，并与现有的状态方程（EoS）显示出良好的一致性。我们表明，杂质会降低气相中的热膨胀系数、等温压缩系数、热容和焦耳 - 汤姆逊系数的值，而在液相和超临界相中这些值会增加。相比之下，杂质会增加气相中的声速值，并降低液相和超临界相中的声速值。我们给出了含有各种杂质的富含一氧化碳混合物的热物理性质的广泛数据集，这将有助于设计安全高效的二氧化碳运输系统运行。
