76 citations · 230 across the 17 of their papers we have counts for
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Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels
J. C. S. Kadupitiya, Nasim Anousheh, Vikram Jadhao
Molecular dynamics simulations are powerful tools to extract the microscopic mechanisms characterizing the properties of soft materials. We recently introduced machine learning sur…
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…
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…
Rheological properties of liquids under conditions of elastohydrodynamic lubrication
Vikram Jadhao, Mark O. Robbins
There is an ongoing debate concerning the best rheological model for liquid flows in elastohydrodynamic lubrication (EHL). Due to the small contact area and high relative velocitie…
Coulomb energy of uniformly-charged spheroidal shell systems
Vikram Jadhao, Zhenwei Yao, Creighton K. Thomas +1
We provide exact expressions for the electrostatic energy of uniformly-charged prolate and oblate spheroidal shells. We find that uniformly-charged prolate spheroids of eccentricit…
Electrostatics-driven shape transitions in soft shells
Vikram Jadhao, Creighton K. Thomas, Monica Olvera de la Cruz
Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug…
Generating true minima in constrained variational formulations via modified Lagrange multipliers
Francisco J. Solis, Vikram Jadhao, Monica Olvera de la Cruz
Variational principles are important in the investigation of large classes of physical systems. They can be used both as analytical methods as well as starting points for the formu…
Free-energy functionals of the electrostatic potential for Poisson-Boltzmann theory
Vikram Jadhao, Francisco J. Solis, Monica Olvera de la Cruz
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their re…
A variational formulation of electrostatics in a medium with spatially varying dielectric permittivity
Vikram Jadhao, Francisco J. Solis, Monica Olvera de la Cruz
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understan…
Simulation of Charged Systems in Heterogeneous Dielectric Media via a True Energy Functional
Vikram Jadhao, Francisco J. Solis, Monica Olvera de la Cruz
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle…