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Project

Computational structural characterisation on the nanoscale

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.

Date:1 Oct 2020 →  Today
Keywords:structure characterization, nanoporous materials, thermal properties, mechanical properties, thermodynamics, statistical physics, molecular simulations, thermodynamic potential, adsorption properties, metal-organic frameworks
Disciplines:Phase transformations, Statistical mechanics in chemistry, Nanophysics and nanosystems, Atomic and molecular physics not elsewhere classified, Thermodynamics, Structural and mechanical properties, Statistical physics, Quantum chemistry, Transport properties and non-equilibrium processes