3 papers
physics.comp-ph2025
Generative Quasi-Continuum Modeling of Confined Fluids at the Nanoscale
Bugra Yalcin, Ishan Nadkarni, Jinu Jeong +2
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively lo…
cond-mat.soft2024
DiffGLE: Differentiable Coarse-Grained Dynamics using Generalized Langevin Equation
Jinu Jeong, Ishan Nadkarni
Capturing dynamical fidelity at the coarse-grained scale remains a central challenge in systematic molecular modelling. The generalized Langevin equation, rooted in the Mori--Zwanz…
physics.chem-ph2024
Water Isotope Separation using Deep Learning and a Catalytically Active Ultrathin Membrane
Jinu Jeong, Chenxing Liang, Narayana Aluru
Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic r…