Abstract
Ab initio molecular dynamics (AIMD) calculations are implemented for a concentrated solution of tetra-ethylammonium tetra-fluoroborate in propylene carbonate (TEABF4/PC), which is of interest in electrochemical double-layer capacitors. AIMD calculations predict more sharply structured ion-ion center partial radial distributions than either GAFF or OPLS-aa force-fields in classic FFMD calculations. This may be due to AIMD refinement of van der Waals interactions which drive ion-pairing and phase separation of TEABF4 from PC at this elevated concentration. Quantifying the charge transfer of BF4 - and N(CH2CH3)4 + ions to neighboring solution species, the (Bader) partial charges of BF4 - and N(CH2CH3)4 + ions in PC solution differ from the formal charges by being smaller in magnitude by about 5%.
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