kappa

A python package to calculate thermal conductivity across molecular interfaces.

Goal

Provide the user the tools to build virtual molecules and chemically functionalize them with the hope of overcoming their Kapitza resistance. Thermal conductivities will be calculated using the Green's function method detailed in:

Abdellah Ait Moussa and Kieran Mullen, "Using normal modes to calculate and optimize thermal conductivity in functionalized macromolecules," Phys. Rev. E 83, 056708 (2011).

We also want to give users ways to export their molecules as input for more robust codes, particularly GROMACS.

Requirements

kappa requires the numpy, scipy, and matplotlib packages.

Install

Enter directory of the actual package:

$ cd PATH/TO/kappa

Install kappa in your python location:

$ python setup.py install

If you wish to develop the code yourself:

$ python setup.py develop

We plan on submitting this code to the Python Package Index (PyPI) under a different name.