pair correlation function – TechConnect Briefs

Structural Study of Amorphous Carbon using Adaptive Interatomic Reactive Empirical Bond-order Potential Model

Knippenberg M.T., Kum O., Stuart S.J., Clemson University, US

We studied the structural properties of amorphous carbon covering a wide range of densities from low-density to high-density regime using classical molecular dynamics with reactive empirical bond-order potential model. We calculated the pair-correlation functions, relative [...]

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 [...]