Refined Force Field for Liquid Sulfolane with Particular Emphasis to Its Transport Characteristics.

ABSTRACT: An all-atom force field dedicated to capturing the properties of multifunctional sulfolane is necessary. In addition to being an excellent solvent and extractor, sulfolane is also a frequently investigated component for battery electrolytes in recent times. Given this, theoretically capturing its transport properties is essential. However, given the rather high shear viscosity of liquid sulfolane and its polar aprotic nature, formulating an appropriate non-polarizable force field for this compound remains a challenge. Starting from a generic force field, we report a refined force field for sulfolane which quantitatively captures its bulk properties, resulting in significantly improved estimates for self-diffusion constant and shear viscosity of sulfolane in comparison to force fields repor

SUBMITTER: Mukherji S 

PROVIDER: S-EPMC7643274 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature