76 citations · 230 across the 17 of their papers we have counts for
4 papers · 1 filter
Ionic Structure and Decay Length in Highly-Concentrated Confined Electrolytes
Nasim Anousheh, Francisco J. Solis, Vikram Jadhao
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar int…
Integrating Machine Learning with HPC-driven Simulations for Enhanced Student Learning
Vikram Jadhao, JCS Kadupitiya
We explore the idea of integrating machine learning (ML) with high performance computing (HPC)-driven simulations to address challenges in using simulations to teach computational…
Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles
Nicholas E. Brunk, JCS Kadupitiya, Vikram Jadhao
Designing reconfigurable materials based on deformable nanoparticles (NPs) hinges on an understanding of the energetically-favored shapes these NPs can adopt. Using simulations, we…
Solving Newton's Equations of Motion with Large Timesteps using Recurrent Neural Networks based Operators
JCS Kadupitiya, Geoffrey C. Fox, Vikram Jadhao
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of pa…