Equilibrium Structure of Electrolyte calculated using Equilibrium Monte Carlo, Molecular Dynamics, and Boltzmann Transport Monte Carlo Simulations
van der Straaten T.A., Kathawala G., Kuang Z., Boda D., Chen D.P., Ravaioli U., Eisenberg R.S., Henderson D., University of Illinois, US
We use the pair correlation function as a benchmark calculation to compare three simulation methodologies -Equilibrium Monte Carlo, Molecular Dynamics, and Boltzmann Transport Monte Carlo. The three simulation approaches handle electrostatic boundary conditions and ion-water [...]