Wolfram Innovator Award 2024

Professor Thomas Wallek from TU Graz wins the Wolfram Innovator Award for Monte Carlo Simulations

We are pleased to congratulate Professor Thomas Wallek from TU Graz on receiving the Wolfram Innovator Award. This award recognizes the advanced work of Professor Wallek and his team on developing a Gibbs Ensemble Monte Carlo (GEMC) algorithm for simulating fluid phase equilibria, utilizing the Wolfram Language and Mathematica.

The GEMC project provides a powerful software solution that enables accurate phase equilibrium calculations through Monte Carlo simulations. The algorithm is designed for NVT and NPT ensembles and follows the classic simulation structure proposed by Allen and Tildesley, consisting of warm-up, equilibration, and production phases.

Key features of the algorithm include:

• The OPLS force field for calculating intermolecular interactions,
• The Widom ghost particle method for determining the chemical potential,
• An improved insertion algorithm for binary mixtures, which increases the acceptance rate of molecule transfers,
• Long-range corrections for electrostatic interactions, along with tail corrections for energy and pressure.

Additionally, the software package offers automatic calibration of transfers, enhancing the efficiency of the simulations. The results of multiple continuous simulations can also be combined into a single analysis file for easier handling.

The complete documentation and source code of the project are publicly available on GitLab: GEMC on GitLab.

Link to Notebook and Documentation: Notebook Archive