Structural and transport characteristics of battery electrolytes based on lithium poly(bis-nonenyl malonato borate) in carbonate solvents

Lithium poly(bis-nonenyl malonato borate) in propylene carbonate (Li poly-BNMB/ PC) has been suggested as a battery electrolyte because of extraordinarily high lithium transference number at a relatively low degree of polymerization. This is in contrast to a recent coarse-grained simulation study which argued that the transference numbers in polyelectrolyte solutions were lower than the corresponding monomeric electrolyte. In this work, we report a simulation study based on a fully atomistic non-polarizable force field for Li poly-BNMB in carbonate solvents. We simulate a variety of polymerization indices and alkyl spacer lengths at experimentally relevant concentrations. We elucidate the influence of polyion chain behavior and ion correlations on the structural and transport characteristics of the system.