Welcome to the Maginn Lab

The Maginn Lab develops and uses advanced molecular-level simulation methods along with machine learning to discover the link between the chemical structure and composition of materials and their thermophysical properties. Much of our current work is focused on energy and environmental challenges, where improved materials are essential for sustainable technologies.

The Maginn Lab is part of the Notre Dame Computational Molecular Science and Engineering Laboratory (COMSEL), a state-of-the-art, collaborative interdisciplinary research environment where engineers and scientists use molecular-based computational methods to tackle some of the world’s most pressing problems. Collaborators at the Maginn Lab develop and apply advanced atomistic molecular dynamics, Monte Carlo, and machine-learning methods to study the behavior of materials. Our focus is on understanding how chemical composition and structure controls the thermodynamic and transport properties of fluids and solids. In close collaboration with experimental partners, we use these insights to help design new materials for a wide range of applications, mainly focused on energy systems.