Molecular simulations of the physical state of propylene carbonate，N,N-dimethylformamide and dimethyl sulfoxide in BMIPF6

• Main Authors: Chien-Ming Huang, 黃建銘
• Other Authors: Liang-Yuan Shy
• Format: Others
• Language: zh-TW
• Published: 2007
• Online Access: http://ndltd.ncl.edu.tw/handle/88722319733954945278

碩士 === 國立成功大學 === 化學系碩博士班 === 95 === Molecular dynamics simulation method has been used to study the diffusion and conductivity properties for propylene carbonate（PC） , N,N-dimethylformamide（DMF） and dimethyl sulfoxide（DMSO） in ion liquid 1-butyl-3- methylimidazole hexafluorophosphate（BMIPF6） . The interactions between BMI+ and PF6- ions were also explored from a microscopic point of view. The simulation temperature is 300 and 340 K with diluent mole fraction of 0.15 and 0.45. The simulated diffusion coefficient and specified conductivities increase with diluent. Their values agree quite well with experiments. The degree of BMIPF6 dissociation incereases with diluent content, which is about 71％ at a mole fraction of 0.45. The effect is especially distinct when PC is used as diluent, owing to its high dielectric constant . The number of coordinating PF6- ions around BMI+ ions decreases with the adding of diluent. The number of coordinating diluent around BMI+ is opposite. The temperature effect at simulated condition is immaterial. Based on the simulations, the surrounding around the diluent, BMI+ and PF6- are well depicted. These figures clearly illustrate the distribution of ion and diluent, which are believed to be valuable for experiments.