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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.