The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids

• Published in: The journal of physical chemistry. B Vol. 119; no. 18; pp. 5882 - 5895
• Main Authors: Sprenger, K. G, Jaeger, Vance W, Pfaendtner, Jim
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 07.05.2015
• Subjects: Accuracy; ambient temperature; cations; Density; enthalpy; heat; Ionic liquids; Mathematical analysis; molecular dynamics; Shear viscosity; Thermodynamics; Transport properties; Tuning; viscosity; volatilization

We have applied molecular dynamics to calculate thermodynamic and transport properties of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical properties of solvents strongly depends upon the force field of choice, we tested the accuracy of the general AMBER for...