CuBTC

Thermal flux autocorrelation functions for CuBTC (HKUST-1) with different charge assignments and packing coefficients. Simulations are performed at 298 K using UFF4MOF forcefield. The input files are generated using lammps_interface unless it is designated as Smit SI in which case they 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

Packing coefficients are varied between 1x1x1 - 4x4x4. Different charge assignments were tried designated by DDEC and QEQ. More about the force field parameters and charges can be found here. In some cases thermal flux in each direction are shown separately as x, y, and z. Often, the average thermal flux is reported since the structure is symmetric.

1x1x1

2x2x2

3x3x3

4x4x4