Related Experiment Video
Updated: May 23, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Field induced gradient simulations: a high throughput method for computing chemical potentials in multicomponent
Anuja Seth Mehrotra1, Sanjay Puri, D V Khakhar
1Department of Chemical Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Abstract:
We present a simulation method for direct computation of chemical potentials in multicomponent systems. The method involves application of a field to generate spatial gradients in the species number densities at equilibrium, from which the chemical potential of each species is theoretically estimated. A single simulation yields results over a range of thermodynamic states, as in high throughput experiments, and the method remains computationally efficient even at high number densities since it does not involve particle insertion at high densities. We illustrate the method by Monte Carlo simulations of binary hard sphere mixtures of particles with different sizes in a gravitational field. The results of the gradient Monte Carlo method are found to be in good agreement with chemical potentials computed using the classical Widom particle insertion method for spatially uniform systems.
More Related Videos
Related Concept Videos
What is an Electrochemical Gradient?
The chemical gradient relies on differences in the abundance of a substance on the outside versus the inside of a cell and flows from areas of high to low ion concentration. In contrast, the electrical gradient revolves around an ion’s...
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...
Electrochemical Systems
Thermodynamic Potentials
Calculating Equilibrium Concentrations
A more...
Thermodynamics: Chemical Potential and Activity
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.

