Microscale modeling of heat storage materials

Mechanical Engineering

About this course

For designing heat storage materials and devices, a good physical understanding of the phenomena is needed and proper (numerical) models are required. On the nano- and microscales the local properties cannot be averaged out anymore and individual particle properties have to be taken into account, boundary effects and surface and interface forces become dominant. In this course we will start at the basis: the interactions that take place at the atomic and molecular level. We will show that these small interactions sometimes can have major influences on macroscopic level, e.g. structures stability, reactivity, slip velocities and temperature jumps. We start modelling at the atomic/molecular level (Molecular Dynamics models for heat and mass transfer, Density Functional Theory) and scale it up via Monte Carlo models (MC). We will show that by using the appropriate assumptions these models can be directly connected to each other. Next, the basic concepts to understand the adsorption process for energy storage applications are introduced. An overview of the principles and methodology is provided. The characteristic properties described on a molecular level are used to understand the adsorption mechanisms, thermal and kinetic properties of heat storage materials, and interface properties in micro/nano systems. For Student Mobility Alliance students: this is a fully ONLINE course.

Expected learning outcomes

The aim of the course is to present the main approaches for modelling at nano- and microscale level (Density Functional Theory, Molecular Dynamics, Monte Carlo) in order to facilitate the computation and the understanding of the heat and mass transfer phenomena on small scales and to apply the knowledge to heat storage materials.