Investigating thermal transport in metal-organic frameworks.
Clone the repository, enter the main repository directory and run setup:
git clone https://github.com/kbsezginel/thermof.git cd thermof python setup.py install
thermof library can be used to initialize, run, and analyze simulation results to investigate thermal transport in porous crytals. Here sample files for an idealized cubic MOF along with an interpenetrated version are provided (see Figure 1). Using these files Molecular Dynamics simulations can be run with Lammps.
TherMOF can be used with the command-line interface (CLI) provided in this repository.
The CLIs are given in
A thermal conductivity calculation input files for LAMMPS can be generated for a
cif file with the
thermof_write CLI as follows:
python thermof_write.py MOF5.cif
--help flag more information about the CLI (such as selecting force field, cell size) can be obtained:
python thermof_write.py --help
After running LAMMPS simulations the resuts can be analyzed and plotted with the
thermof_read CLI as follows:
python thermof_read.py /path/to/simulation
/path/to/simulation is the name of the directory that contains simulation results.
--help flag more information about the CLI (such as selecting plots, parameters) can be obtained:
python thermof_read.py --help
Sample Lammps input files for thermal conductivity calculations can be found in
Example jupyter notebooks can be found in
Methods for thermal conductivity calculation and more.
Preliminary results are presented here.