Advanced molecular dynamics simulatio...
Project: Advanced molecular dynamics simulations to accurately simulate thermal properties of metal-organic frameworks
01/10/15 – 30/09/17
- 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.