Investigating thermal transport in Metal-Organic Frameworks
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Thermal flux autocorrelation functions for IRMOF-10 with different charge assignments. Simulations are performed at 298 K using UFF4MOF forcefield. The input files for Lammps are taken from the supplementary information of the article by Berend Smit and co-workers. Here is the article:
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks