Computational structural characterisation on the nanoscale

01 October 2020 → 31 July 2025
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Atomic and molecular physics not elsewhere classified
    • Statistical physics
    • Thermodynamics
    • Nanophysics and nanosystems
    • Structural and mechanical properties
    • Phase transformations
    • Transport properties and non-equilibrium processes
    • Quantum chemistry
    • Statistical mechanics in chemistry
thermal properties metal-organic frameworks thermodynamic potential structure characterization statistical physics molecular simulations mechanical properties nanoporous materials thermodynamics adsorption properties
Project description

In this project, we aim to computationally characterize the structural and thermodynamic properties of new materials on the nanoscale. Therefore, new (semi-)analytical models will be developed for the thermodynamic potential of empty as well as guest-loaded nanoporous materials under realistic conditions as function of the thermodynamic state variables in various ensembles. These models will be parameterized using the output from advanced molecular simulations for which the required force field models are available or can be derived straightforwardly using the in-house developed QuickFF code. Not only will this allow us to accurately compute the properties of existing materials, but it will also provide us with the means to reliably predict the behavior of hypothetical materials. As such, we will be able to achieve a large leap forward towards the application-oriented design of new functional materials.