New algorithms for modelling interfaces and energy storage systems

The Bernhardt group has developed new simulation algorithms for simulation of heterogeneous and nonequilibrium systems.

 

In recent work they have developed new theoretical approaches to determine local properties in heterogeneous systems. This paper derives and applies an expression for local diffusion coefficients: New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics, Michelle A. Hunter, Baris Demir, Charlotte F. Petersen, Debra J. Searles, Journal of Chemical Theory and Computation, 18, 6, 3357–3363 (2022), https://doi.org/10.1021/acs.jctc.2c00207

 

They have also developed methods to make modelling of materials for energy storage more efficient. This work was recently published in The Journal of Chemical Physics: Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors, Shern R. Tee and Debra J. Searles, J. Chem. Phys. 156, 184101 (2022); https://doi.org/10.1063/5.0086986