The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
The steady-state fluorescence spectra and molecular dynamics simulations were explored to investigate the temperature dependent organization in some imidazolium ionic liquids：1-butyl-3-methylimidazolium hexafluo-roph...The steady-state fluorescence spectra and molecular dynamics simulations were explored to investigate the temperature dependent organization in some imidazolium ionic liquids：1-butyl-3-methylimidazolium hexafluo-rophosphate（[bmim][PF6]）,1-ethyl-3-methylimidazolium ethylsulfate（[emim][EtSO4]） and 1-butyl-3-methylimida-zolium tetrafluoroborate（[bmim][BF4]）.The pure room temperature ionic liquids（ILs） exhibit a large red shift at more than an excitation wavelength of around 340 nm,which demonstrates the heterogeneous nature of the liquids.Furthermore,the fluorescence spectra of the ionic liquids were found to be temperature-dependent.The emission intensity gradually decreased with increasing temperature for the neat ionic liquids and the mixed solutions of [bmim][BF4]-H2O,which was the special phenomena induced by not only the local structure but also the viscosity.The molecular dynamics simulation further confirms that the structures of ionic liquids are sensitive to the surroun-ding environment because of the aggregation degree of ILs.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Supported by the National Natural Science Foundation of China(No.20973192,11079007)
文摘The steady-state fluorescence spectra and molecular dynamics simulations were explored to investigate the temperature dependent organization in some imidazolium ionic liquids：1-butyl-3-methylimidazolium hexafluo-rophosphate（[bmim][PF6]）,1-ethyl-3-methylimidazolium ethylsulfate（[emim][EtSO4]） and 1-butyl-3-methylimida-zolium tetrafluoroborate（[bmim][BF4]）.The pure room temperature ionic liquids（ILs） exhibit a large red shift at more than an excitation wavelength of around 340 nm,which demonstrates the heterogeneous nature of the liquids.Furthermore,the fluorescence spectra of the ionic liquids were found to be temperature-dependent.The emission intensity gradually decreased with increasing temperature for the neat ionic liquids and the mixed solutions of [bmim][BF4]-H2O,which was the special phenomena induced by not only the local structure but also the viscosity.The molecular dynamics simulation further confirms that the structures of ionic liquids are sensitive to the surroun-ding environment because of the aggregation degree of ILs.
