Feasible Molecular Dynamics Simulation and Consistency of Critical Carbon Dioxide Thermophysical Properties

LX Yi, ACS OMEGA, 9, 811-816 (2023).

DOI: 10.1021/acsomega.3c06752

A method of approaching goal values is proposed for the simulation parameter determination. An economic-scale particle system is built for critical carbon dioxide (CO2) system simulations. The approaching method is applied to a critical CO2 system by trial simulation. With the simulation converging to experimental values, the obtained parameter settings help simulation to make practical sense. The measured values of thermal conductivity and viscosity are taken as approaching goal values. A molecular dynamics simulation of these two thermophysical properties is performed. The parameter settings are obtained after approaching the simulation for thermal conductivity and viscosity. As a verification, diffusion of critical CO2 is simulated by the obtained settings. Parameters obtained from the approaching method give rise to diffusion simulation results with experimental agreement. The achieved parameters can directly be used to simulate thermophysical properties of the critical CO2 system, providing reference settings for the simulation of the critical CO2 system. The superiority of critical CO2 in thermal and physical aspects is theoretically confirmed.

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