The Maginn Group develops and applies 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.
The Maginn Lab studies charged fluids—including electrolytes, molten salts, ionic liquids, and refrigerants—to understand how molecular structure and composition control transport, stability, and performance across a wide range of conditions.
The Maginn Lab develops predictive frameworks that combine molecular simulation, thermodynamics, and data-driven methods to accelerate the discovery and deployment of advanced fluids and materials.
The Maginn Lab develops open-source computational methods and software tools that advance molecular simulation and enable reliable, predictive modeling of complex chemical systems.
