Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide
作者： H. Higashi , Y. Iwai , K. Miyazaki , Y. Arai
DOI: 10.1080/08927020500183299
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摘要: A molecular dynamics (MD) simulation was applied to carbon dioxide+trifluoromethylbenzoic acid isomer and dioxide+methylbenzoic systems investigate the interactions between dioxide solutes. The pair correlation functions trifluoromethyl group or methyl in solutes were calculated study fluorination effect of solvation. As a result, it found that trifluoromethylbenzoic isomers stronger than those methylbenzoic isomers. results had same tendency as experimental solubility enhancements coincided with trend interaction parameters Peng-Robinson equation state determined from data.
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