Molecular Dynamics Simulations Guide the Gasification Process of Carbon-Supported Nickel Catalysts in Biomass Supercritical Water.

In this study, the Density Functional Theory (DFT) Calculations for Molecules and Clusters-ADF module is employed to model carbon-supported nickel catalysts and lignin monomers, integrating the ReaxFF module to simulate molecular dynamics under supercritical water conditions, with a focus on lignin decomposition reactions. Molecular dynamics models for supercritical water gasification are established under various conditions such as catalyst presence, water molecule quantities, and reaction temperature. By comparing simulation systems under different conditions, the yields of and variations in combustible gases (hydrogen and carbon monoxide) are summarized.