Study on the interaction and phase separation of PVP/BMIMBF4 hybrid system based on molecular dynamics simulation and experiment
발표자
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초록
내용
The interactions and phase separation between polyvinylpyrrolidone (PVP) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) ionic liquid mixtures were investigated using a combination of Desmond molecular dynamics simulations and experimental methods. To facilitate the observation of phase separation, high molecular weight PVP was mixed with pure ionic liquid [BMIM][BF4]. The thermal properties and phase behavior of the mixtures were examined through differential scanning calorimetry (DSC) and light scattering experiments. Desmond molecular dynamics simulations were employed to study the phase behavior at various concentrations and temperatures. The interactions and clustering behaviors in the PVP and [BMIM][BF4] mixed system were analyzed using radial distribution functions, cluster analysis, and X-ray diffraction (XRD). The results revealed that elevated temperatures promoted the entanglement of PVP molecular chains and altered the distribution of [BMIM][BF4] ion pairs.