Abstract
CO<sub>2</sub> has attracted much attention due to its unique physical and chemical properties. Supercritical CO<sub>2</sub> has been widely used because of its mild conditions, non-toxicity and wide sources. In the field of material chemistry, molecular simulation technology, as a new scientific research method, plays an important role in the basic theory and application of CO<sub>2</sub>. This paper reviews the progress of molecular simulation technology in the field of CO<sub>2 </sub>research in recent years, including physical properties, supercritical point properties, transcritical point characteristics, diffusion, adsorption separation, extraction and other mass transfer properties, as well as interface properties. Compared with the traditional method, the computer simulation method has obvious advantages.
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