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摘要
Aiming at developing new absorbent/refrigerant working pairs for heat pumps, thermodynamic and transport properties of two pyridinium ionic liquids (ILs), N-ethylpyridinium bis(trifluoromethanesulfonyl) amide and N-ethylpyridinium trifluoromethanesulfonate were studied using molecular simulation and nuclear magnetic resonance techniques. The microscopic structure of the ILs and the solvation environment of water, including hydrogen bonding, were studied. Free-energies of solvation of water were obtained using perturbation methods, and the values agree with experimental observations. Self-diffusion coefficients and viscosity were computed and compared with nuclear magnetic resonance measurements and literature. Simulations predict slower dynamics when compared with experiment: diffusion coefficients are underpredicted, whereas viscosity is overpredicted. As such, simulation is consistent in a Stokes-Einstein sense. The trends in transport properties due to changing anion, to the presence of water and the effect of temperature are well predicted.
- 出版日期2017-8
