Many of the most fundamental challenges in chemical, biological, and physical sciences involve phenomena that span both atomic and mesoscopic scales. Examples include solvation, electrochemical processes, and the phase behaviour of complex mixtures. Traditional approaches to these problems often face two major limitations: the restricted length scales of molecular simulations and the lack of accuracy in continuum models. Classical density functional theory (cDFT) offers a powerful statistical mechanical framework for efficiently calculating the structural and thermodynamic properties of liquids at equilibrium. Although the principles underlying cDFT have been known for a long time, its application to complex fluids such as water, electrolytes, polymers, and molecular gases has remained limited.
Areas of current interest include:
• Solvation phenomena1
• Electrochemical processes2
• Phase behaviour of mixtures
Through these efforts, we aim to address longstanding challenges in multiscale modeling and open new frontiers in understanding and predicting complex physical behaviours.
Relevant Publications
- A classical density functional theory for solvation across length scales. AT Bui, SJ Cox J. Chem. Phys. 161, 104103, 2024.
- Learning classical density functionals for ionic fluids. AT Bui, SJ Cox, in press, 2024.