TY - GEN
T1 - Molecular Dynamics Simulation Investigation of the Solubility Parameter of Supercritical Carbon Dioxide-Cosolvent
AU - Wang, Junying
AU - Jin, Hui
N1 - Publisher Copyright:
© 2024 University of Split, FESB.
PY - 2024
Y1 - 2024
N2 - In this work, solubility parameters of the supercritical carbon dioxide (SC-CO2) system and the SC-CO2 adding cosolvent systems were calculated using molecular dynamics simulation. How temperature and pressure changes affected the solubility parameter were studied by molecular dynamics simulation. In addition, the mechanism of interaction between cosolvent and SC-CO2 was investigated. It was discovered that the SC-CO2 solubility parameter rose with rising pressure at constant temperature and fell with rising temperature at constant pressure. Additionally, it is obvious that increasing the solubility parameter of the SC-CO2 system as a whole can be achieved by adding a specific quantity of cosolvent. The solubility parameter of the SC-CO2-cosolvent system increased with increasing cosolvent content. The addition of cosolvent to improve the solubility parameter works by increasing the combined system's polar strength. The hydrogen bonding interaction energy has the greatest impact on the increase of solubility parameter.
AB - In this work, solubility parameters of the supercritical carbon dioxide (SC-CO2) system and the SC-CO2 adding cosolvent systems were calculated using molecular dynamics simulation. How temperature and pressure changes affected the solubility parameter were studied by molecular dynamics simulation. In addition, the mechanism of interaction between cosolvent and SC-CO2 was investigated. It was discovered that the SC-CO2 solubility parameter rose with rising pressure at constant temperature and fell with rising temperature at constant pressure. Additionally, it is obvious that increasing the solubility parameter of the SC-CO2 system as a whole can be achieved by adding a specific quantity of cosolvent. The solubility parameter of the SC-CO2-cosolvent system increased with increasing cosolvent content. The addition of cosolvent to improve the solubility parameter works by increasing the combined system's polar strength. The hydrogen bonding interaction energy has the greatest impact on the increase of solubility parameter.
KW - cosolvent
KW - molecular dynamics simulation
KW - SC-CO2
KW - solubility parameter
UR - https://www.scopus.com/pages/publications/85202441521
U2 - 10.23919/SpliTech61897.2024.10612421
DO - 10.23919/SpliTech61897.2024.10612421
M3 - 会议稿件
AN - SCOPUS:85202441521
T3 - 2024 9th International Conference on Smart and Sustainable Technologies, SpliTech 2024
BT - 2024 9th International Conference on Smart and Sustainable Technologies, SpliTech 2024
A2 - Solic, Petar
A2 - Nizetic, Sandro
A2 - Rodrigues, Joel J. P. C.
A2 - Rodrigues, Joel J.P.C.
A2 - Gonzalez-de-Artaza, Diego Lopez-de-Ipina
A2 - Perkovic, Toni
A2 - Catarinucci, Luca
A2 - Patrono, Luigi
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 9th International Conference on Smart and Sustainable Technologies, SpliTech 2024
Y2 - 25 June 2024 through 28 June 2024
ER -
