Excess chemical potential of thiophene in [C₄MIM] [BF₄, Cl, Br, CH₃COO] ionic liquids, determined by molecular simulations.

ABSTRACT: The excess chemical potential of thiophene in imidazolium-based ionic liquids [C₄mim][BF₄], [C₄mim][Cl], [C₄mim][Br], and [C₄mim][CH₃COO] were determined by means of molecular dynamics in conjunction with free energy perturbation techniques employing non-polarizable force fields at 300 K and 343.15 K. In addition, energetic and structural analysis were performed such as: interaction energies, averaged noncovalent interactions, radial, and combined distribution functions. The results from this work revealed that the ionic liquids (ILs) presenting the most favorable excess chemical potentials ([C₄mim][BF₄], [C₄mim][CH₃COO]) are associated with the strongest energetic interaction betw

SUBMITTER: Velarde-Salcedo MV 

PROVIDER: S-EPMC9040597 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature