文献类型：期刊文献

英文题名：Understanding the enhancement of entrainers on the supercritical carbon dioxide extraction of phospholipids: A molecular dynamics simulation

作者：Han, Yuqing[1];Zhang, Bingyan[1];Jiang, Jie[1];Cen, Lian[2];Li, Jinjin[1];Zhao, Ling[1,2,3];Xi, Zhenhao[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem React Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Key Lab Multiphase Mat Chem Engn, Shanghai 200237, Peoples R China;[3]Campus Box 369,130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2024

卷号：411

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20243216840336);WOS:【SCI-EXPANDED(收录号:WOS:001291182200001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (Grant No. 22278129) , the Program of Shanghai Academic/Technology Research Leader (Grant No. 21XD1433000) , and the Program of Shanghai Rising-Star (Grant No. 22QA1402800) .

语种：英文

外文关键词：Supercritical carbon dioxide; Molecular dynamics simulation; Alcohol; Phospholipid

摘要：The solubility of solutes in the supercritical fluid is a crucial factor in determining the efficiency of supercritical extraction. The influence of different entrainers (methanol, ethanol, isopropanol, and n-butanol) on the phospholipid removal efficiency of fish swim bladders (FSBs) by supercritical carbon dioxide (scCO2) extraction was investigated through experiments and molecular dynamics (MD) simulations. The interaction between phospholipids and alcohols as well as the solubilization mechanisms was explored. The results show that the phospholipids were removed from FSBs with the highest efficiency of 58.7% using scCO2/methanol fluid. The addition of alcohols as entrainers can improve the solvent strength of the supercritical fluid and the local molecular composition. The alcohols with shorter alkyl chains have better interactions with phospholipids with stronger solvation effects. Among these alcohols, methanol is more beneficial in enhancing the solubility parameter of the supercritical fluid and the interaction with phospholipids than other alcohols. The local mole fraction of methanol in the solvation shell of phospholipid is 17.2 times its actual bulk density in the system. The solubility and stabilization of phospholipids in supercritical fluid are facilitated by forming hydrogen bonds with methanol. The above information provides a suitable reference for the screening of entrainers in supercritical extraction.