Investigation of Non-Linear Thermal Transport using Continuum Modeling and Molecular Dynamics Simulations

We propose to investigate the non-linear thermal transport in a material with temperature-dependent properties using both the continuum modeling and molecular dynamics simulations. The continuum modeling approach involves solving a non-linear heat conduction equation to provide a macroscopic view of thermal transport in the material to predict the behavior of properties like thermal conductivity, specific heat, etc . Molecular dynamics simulations on the other hand are expected to offer insights into the microscopic processes like phonon dynamics, structural changes, role of interfaces and boundaries that govern the heat conduction in the given material. In our work we will attempt to illustrate how the integration of continuum modeling and atomistic simulations can provide a platform to study the intricate interplay between non-linear dynamics, material structure and its temperature dependent properties. The choice of the particular material/materials for study will be such that our work has a pedagogical significance at the advanced undergraduate/introductory graduate levels.