Dresden 2017 – wissenschaftliches Programm
CPP 61.7: Vortrag
Donnerstag, 23. März 2017, 16:30–16:45, ZEU 114
Study of electrolyte structure and dynamics in Li-S batteries using molecular dyamics simulations with charge-scaling — •Chanbum Park1,2 and Joachim Dzubiella1,2 — 1Helmholtz-Zentrum Berlin for materials and energy, 14109 Berlin, Germany — 2Department of Physics, Humboldt-University of Berlin, 12489 Berlin, Germany
In the recent years, fundamental studies and the development of rechargeable batteries have been focused mostly on the design of cathode materials. Meanwhile, it has become clear that the role of electrolytes are important to improve the current batteries' performance. Molecular dynamics simulations are a good tool to investigate solubility, solvation and transport properties in batteries. Classical molecular dynamics simulations with non-polarizable force fields are able to produce physical properties and commonly used in physics and chemistry. Yet, the non-polarizable force fields simulations become problematic in low/non-polar solvents due to the fixed point charges. Leontyev et al, suggested molecular dynamics in electronic continuum (MDEC) to avoid this shortcoming of the non-polarizable force fields by scaling the ionic charges. In this study, molecular dynamics simulations with the MDEC approach to investigate the mixture of DME/DIOX with two lithium salts, lithium nitrate and lithium bistrifluoromethanesulfonamide (LiTFSI) are performed. Physical properties such as radial distribution function, coordination number, diffusion coefficient and conductivity are examined. In addition, the transport properties in pore structures and the effects of confinement are discussed.