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Academic Journal of Materials & Chemistry, 2023, 4(4); doi: 10.25236/AJMC.2023.040402.

Application Progress of Carbon Dioxide in Chemical Industry by Molecular Simulation Technology


Cuijuan Zhang1, Tao Liu2, Chunhong He1, Shanghua Feng1

Corresponding Author:
Tao Liu

1College of Chemistry and Chemical Engineering, Taishan University, Tai’an, Shandong, China

2Bidding Office, Yantai Affiliated Hospital of Binzhou Medical University, Yantai, Shandong, China


CO2 has attracted much attention due to its unique physical and chemical properties. Supercritical CO2 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 CO2. This paper reviews the progress of molecular simulation technology in the field of CO2 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.


CO2; supercritical; molecular simulation; chemical industry; research progress

Cite This Paper

Cuijuan Zhang, Tao Liu, Chunhong He, Shanghua Feng. Application Progress of Carbon Dioxide in Chemical Industry by Molecular Simulation Technology. Academic Journal of Materials & Chemistry (2023) Vol. 4, Issue 4: 7-13. https://doi.org/10.25236/AJMC.2023.040402.


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