Project

Advanced molecular dynamics simulations to accurately simulate thermal properties of metal-organic frameworks

Duration
01 October 2015 → 30 September 2019
Funding
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Atomic and molecular physics
    • Condensed matter physics and nanophysics
    • Theoretical and computational chemistry
    • Other chemical sciences
Keywords
Molecular simulations Thermal characterization Metal-Organic Frameworks Nuclear quantum effects model development
 
Project description

The aim of this project is the thermal characterization of the metal-organic frameworks. Knowledge on properties such as the heat conductivity, heat capacity and thermal expansion is often crucial for the design of practical applications. A general methodology will be developed and implemented, which allows for the accurate determination of these properties via advanced molecular simulation techniques.