UC San Diego

Most scenarios in our daily life can be related to thermodynamic principles. The investigation of thermodynamic phenomena, including heat transfer, chemical reactions, and dynamics, are explored to develop various appliances that play a fundamental role in our current lives. Therefore, thermodynamics are the foundation of our modern life framework.

However, it is impractical to “manually” put all thermodynamic theories together to predict the outcomes. Therefore, computer simulations have been developed to simulate those complicated models for practical applications. In this research study, we used computer simulations with core thermodynamic disciplines to resolve the challenges encountered in the industry and also the threat from climate change. With the lab collaboration, this work provided not only the theoretical consequences but also the experimental supports in practical uses.

Along with the computational and experimental bases, we explored the fields on generating the appropriate forcefield models, investigating the materials characteristics inside the Metal-Organic frameworks, and analyzing the curvature-selective ligand adsorption toward nanoparticles. Considerations of larger systems applied in real life are a natural extension, and insights on the behavior of theoretical functions are being explored.