Room temperature ionic liquids have received much attention in many areas of chemistry and industry, in regard to their potential utility as a novel environmentally friendly alternative to traditional organic solvents. In this dissertation, molecular dynamics (MD) simulations have been performed to investigate the structure and dynamics of room temperature ionic liquids, concentrating on the imidazolium and triazolium based ionic liquids. The methodologies employed include electronically nonpolarizable and polarizable models, as well as multiscale coarse-graining method. In the study of liquid/vacuum interface, an evolution from surface mono-layering to multilayering can be observed. In the ionic liquid/water mixture, as a function of molar fraction of water, a turnover of nanostructural organization can be observed. The dynamic structural relaxation in ionic liquid/water mixture was studied as well. For an energetic ionic liquid, 1-hydroxyethy1-4-amino-1, 2, 4-triazolium nitrate (HEATN), a glass transition temperature region around 275K was identified. The important properties, density, viscosity and surface tension were calculated.B 2004, 108, 11877. ... Chen, W.; Wong, M. W.; Gonzalez, C; Pople, J. A. Gaussian 03, Revision C. 02, Gaussian, Inc.: Wallingford CT, 2004. 39. Wu, Y.; Tepper, H. L.; Voth, G. A., J. Chem. Phys. 2006, 124, 024503. 40. DL_POLY user manual.
|Title||:||Understanding the Microscopic Properties of Room Temperature Ionic Liquids: Insights from Computational Simulations|
|Publisher||:||ProQuest - 2008|