Reparametrization of vdW parameters between Water and CO2 force fields using solvation free energy in “Structural and interfacial properties of the CO2-in-water foams prepared with Sodium Dodecyl Sulfate (SDS): A Molecular Dynamics Simulation study”

Reparametrization of vdW parameters between Water and CO2 force fields were performed using solvation free energy. New parameters of Force Fields were used in the determination of the solubility of the CO2 in water.

本研究采用溶剂化自由能（solvation free energy）作为参考，完成了水与二氧化碳分子力场（force field）间范德华（van der Waals，vdW）参数的重新参数化工作。随后将该分子力场的全新参数应用于二氧化碳在水中的溶解度测定。