Ionization calculations using classical molecular dynamics

Journal article

By performing an ensemble of molecular dynamics simulations, the model-dependent ionization state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimization framework based on the technique of thermodynamic integration. To illustrate the method, two simple models applicable to partially ionized hydrogen plasma are presented in which pair potentials are employed between ions and neutral particles. Within the models, electrons are either bound in the hydrogen ground state or distributed in a uniform charge-neutralizing background. Particular attention is given to the transition between atomic gas and ionized plasma, where the effect of neutral interactions is explored beyond commonly used models in the chemical picture. Furthermore, pressure ionization is observed when short-range repulsion effects are included between neutrals. The developed technique is general, and we discuss the applicability to a variety of molecular dynamics models for partially ionized warm dense matter.

Authors: Plummer, D; Svensson, P; Gericke, DO; Hollebon, P; Vinko, SM

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
• Volume: 111
• Article number: 015204
• Publication date: 2025-01-13
• Acceptance date: 2025-01-03
• DOI: 10.1103/PhysRevE.111.015204
• EISSN: 1550-2376
• ISSN: 1539-3755
• Language: English
• Keywords: ionisation state; warm dense hydrogen; free energy minimisation; molecular dynamics; thermodynamic integration