Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation

锂离子电池广泛用于电脑、汽车和最近的飞机。然而，它们可能会表现出热失控导致火灾。最近，这些问题导致波音787飞机在全球停飞。因此，理解上声子传导具有相当重要的技术意义。该项目将专注于使用该团队最近开发的一种新的分子模拟技术来了解快子导体中的质量和热流。该技术结合了非平衡统计力学和从头算分子动力学模拟。该项目将学习热量是如何通过这些材料产生和传递的，温度如何影响这些过程，以及热和质量流动如何耦合在一起。

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. The project will focus on understanding mass and heat flow in superionic conductors using a new molecular simulation technique that the team has recently developed. This technique combines nonequilibrium statistical mechanics and ab initio molecular dynamics simulation. The project will learn how heat is generated and conducted through these materials and how temperature influences these processes, and how heat and mass flow couple together.