TITLE : Multiscale modelling of complex systems

ABSTRACT :

In this talk I will summarize our efforts in understanding two complex systems using state-of-the-art molecular simulation: structure and dynamics confined fluid and branch selectivity in Photosystem II. We investigate the properties of a monolayer confined water within bilayer MoS2 and compare its behavior to that observed within bilayer graphene. Surprisingly, we find that, although the structure of monolayer confined water remains the same in both the 2D materials, there are subtle differences that arise in the thermodynamics, dielectric constant, and friction coefficient of confined water. For Photosystem II, we use multiscale modelling to understand the origin of branch selectivity. By employing Marcus theory, we have calculated the reorganization energies and activation barriers for key steps in this charge transport process. Our analysis uncovered intriguing findings. While both the D1 and D2 branches exhibit similarities in the initial stages, the rate-determining step in the D2 branch presents a notably higher activation barrier, suggesting a less favorable energetic landscape. If time permits, I will also discuss our recent work on two temperature induced phase separation (2-TIPS).

MEETING DETAILS :

Joining Link: https://meet.google.com/toe-dxzc-afd

Speaker: Prof. Prabal Maiti, Department of Physics, Indian Institute of Science

Venue: A1 NKN, South Campus, IIT Mandi

Date and Time: Friday, June 13, 2025, 04:00 pm (IST)