Research team
Expertise
Molecules in liquids are in constant motion, yet out of this apparent chaos emerge the organized structures that underpin chemistry, materials science, and many natural processes. At MOSAIC, we explore how these molecules encounter one another, rearrange, and assemble into new forms. Using large-scale molecular simulations, we investigate phenomena such as self-organization, solvation, and the earliest stages of material formation. We also study how polymers behave in different solvents, providing insights that support the development of more effective chemical and physical recycling strategies for plastics. Because these systems are both complex and computationally demanding, we develop machine‑learning‑based models that accelerate simulations while retaining chemical accuracy. These approaches make it possible to describe reactive processes at scales that would otherwise be inaccessible. At the same time, we examine how to reduce the environmental footprint of molecular simulations by balancing accuracy, computational cost, and energy use. Together, these efforts aim to deepen our fundamental understanding of molecular behavior while creating practical computational tools that complement experiments and contribute to the design of sustainable materials and processes.