Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions

Area of Science:

• Computational chemistry and materials science.
• Chemical engineering and energy systems.

Background:

• Optimizing hydrogen (H2) technologies is vital for a sustainable energy future.
• Accurate prediction of H2 properties is essential for addressing engineering challenges across the H2 value chain.
• Experimental methods for H2 property determination face limitations due to H2's unique nature and operational conditions.

Purpose of the Study:

• To review the central role of classical molecular simulation in advancing hydrogen technologies.
• To systematically cover molecular simulation methods and force fields for H2 systems.
• To identify research gaps and future opportunities in H2 molecular simulation.

Main Methods:

• Classical molecular simulations, including Monte Carlo and Molecular Dynamics.
• Systematic review of molecular simulation methods and force fields for H2 property computation.
• Comparison and critical assessment of data from multiple sources and evaluation of force fields.

Main Results:

• Molecular simulations offer an optimal balance of computational efficiency and accuracy for H2 property prediction.
• Simulation methods are effective for computing phase equilibria, adsorption, and transport coefficients.
• Molecular simulation elucidates fundamental mechanisms in H2 hydrate formation, membrane permeation, and embrittlement.

Conclusions:

• Classical molecular simulation is indispensable for the advancement of hydrogen technologies.
• Molecular simulation bridges the gap between quantum mechanics and macro-scale modeling for H2 systems.
• Emerging approaches, including AI-driven molecular simulation, represent future opportunities for H2 research.