【作者单位】1State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China;2College of Chemistry and Materials, Taiyuan Normal University, Jinzhong, Shanxi 030619, China
【年份】2023
【关键词】Henry’s law constant ionic liquids CO absorption molecular dynamics simulation machine learning
【摘要】 The Henry’s law constant of CO is an important parameter to characterize its absorption by solvents. However, the HLC data is incomplete in the NIST ionic liquid Thermo database. In this work, molecular dynamics simulations were used to accurately...
