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.

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.


Live for applications 14/05/24 – 29/07/24. To register for this course, please contact your home institution.

Assessment: Written online


Tutorial sessions, E-learning with feedback

Additional information

  • Credits
    ECTS 5
  • Contact hours per week
  • Instructors
    Arjan Frijns, Azahara Luna Triguero, Silvia Gaastra-Nedea
  • Mode of instruction
    Online - time-independent
If anything remains unclear, please check the FAQ of TU/e (The Netherlands).
Please note, for TalTech students there is an earlier deadline for applications - 18th June 2024


  • Start date

    11 November 2024

    • Ends
      19 January 2025
    • Term *
      Block GS2
    • Location
    • Instruction language
    • Register between
      14 May - 29 Jul 2024
    Only 7 days to enrol
    Apply now
These offerings are valid for students of TalTech (Estonia)