Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite.

ABSTRACT: Today's fertilizers rely heavily on mining phosphorus (P) rocks. These rocks are known to become exhausted in near future, and therefore effective P use is crucial to avoid food shortage. A substantial amount of P from fertilizers gets adsorbed onto soil minerals to become unavailable to plants. Understanding P interaction with these minerals would help efforts that improve P efficiency. To this end, we performed a molecular level analysis of the interaction of common organic P compounds (glycerolphosphate (GP) and inositol hexaphosphate (IHP)) with the abundant soil mineral (goethite) in presence of water. Molecular dynamics simulations are performed for goethite-IHP/GP-water complexes using the multiscale quantum mechanics/molecular mechanics method. Results show that GP forms monodentat

SUBMITTER: Ganta PB 

PROVIDER: S-EPMC7795625 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature