An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Accurate modeling of hydrogen (H2) interactions is crucial for understanding its behavior in various systems, especially at high densities.
• Existing potential energy functions may not adequately capture the complex anisotropic and many-body effects of H2.

Purpose of the Study:

• To develop a transferable, first-principles-derived anisotropic many-body potential energy function for H2.
• To incorporate explicit many-body polarization effects for improved accuracy in dense hydrogen simulations.
• To enable reliable modeling of H2 sorption in solid-state materials.

Main Methods:

• Derivation of the intermolecular potential from first principles.
• Development of an analytic functional form suitable for statistical physics simulations (Monte Carlo, Molecular Dynamics).
• Inclusion of many-body polarization terms.

Main Results:

• A novel anisotropic many-body H2 potential energy function was successfully developed.
• The potential is readily transferable to exogenous systems, including modeling H2 sorption.
• Validation on dense supercritical hydrogen demonstrated high accuracy in reproducing experimental data.

Conclusions:

• The developed potential energy function provides an accurate and versatile tool for simulating H2 in heterogeneous and high-density systems.
• This work facilitates advanced modeling of hydrogen interactions and sorption in materials science applications.