Thermophysical Properties and Phase Behavior of CO with Impurities: Insight from Molecular Simulations.

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.