2 papers
physics.chem-ph2026
Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework
Kevin V. Bigting, Shubhadeep Nag, Yaxin An
Coarse-graining (CG) reduces molecular details to extend the time and length scales of molecular dynamics simulations to microseconds and micrometers. However, the CG approaches ha…
physics.chem-ph2025
Energy Efficiency of Hydrocarbon Isomer Separation via Levi-Blow Mechanism: Benchmarking Against Conventional Methods
Shubhadeep Nag, Yashonath Subramanian
Separation of hydrocarbon isomers with closely matched physicochemical properties remains an energetically demanding challenge in the petrochemical refineries. This study presents…