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First-principles Molecular Dynamics maps out complete mineral surface acidity landscape

Leung, Kevin L.

In “Interfacial structures and acidity constants (pKa) of goethite from first principles molecular dynamics simulations,” authors Y. Zhang, X. Lui, J. Cheng, and X. Lu apply First Principles molecular dynamics (FPMD, also called Density Functional Theory MD, DFT/MD, or ab initio MD, AIMD), to evaluable the complete set of acidity constants (pK_a) of the hydroxyl groups on the most prominent goethite crystal facets. The pK_a of these OH and OH$^+_2$ groups are compared with available data from the multisite complexation (MUSIC) model traditionally used to estimate pK_a on mineral surfaces. The authors have presented eloquent rationale for the importance and implications of understanding goethite acidity constants in room temperature geochemistry settings. In this paper, I focus on the computational aspects, the strengths of FPMD, and its possibilities.