Atomistic simulation of the thermodynamic and transport properties of ionic liquids.
Atomistic simulations have emerged in recent years as an important compliment to experiment for understanding how the properties of ionic liquids are controlled by their underlying chemical structure. The ability to obtain reliable thermodynamic and transport properties from a simulation depends both on the quality of the force field and on the use of a proper simulation method. Properties such as densities and heat capacities may be obtained readily using standard techniques. With more effort and advanced simulation methods, solid-liquid and vapor-liquid phase equilibria may also be determined. Transport properties can also be computed, but the notoriously slow dynamics of many ionic liquid systems means that great care must be taken to ensure that the simulations are accurate.
Maginn
Edward J
EJ
Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556-5637, USA. ed@nd.edu
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D013696:Temperature; D013816:Thermodynamics
D052578:Ionic Liquids