Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation (2014-2018)

Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. Here we focus on understanding mass and heat flow in superionic conductors using a new molecular simulation technique we have recently developed. This technique combines nonequilibrium statistical mechanics and ab initio molecular dynamics simulation. We will learn how heat is generated and conducted through these materials and how temperature influences these processes. We will also learn how heat and mass flow couple together.