Investigate the mobility of Lithium-sulfur batteries via ab initio molecular dynamic with external force

Even though tremendous achievement has been made experimentally in the performance of Li-S battery, theoretical studies in this area are lagging behind due to the complexity of the Li-S systems. For this purpose, we have developed a new molecular dynamic method with external force applied on the Li atom to investigate the mobility. Our proposed computational framework not only opens a new avenue for understanding the key role played by solution and liquid electrolytes in Li-S battery, but also can be generally applied to other processes with liquids involved.