Unknown

Dataset Information

0

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 monodentate (M) and bidentate mononuclear (B) motifs with B being more stable than M. IHP interacts through multiple phosphate groups with the 3M motif being most stable. The order of goethite-IHP/GP interaction energies is GP M < GP B < IHP M < IHP 3M. Water is important in these interactions as multiple proton transfers occur and hydrogen bonds are formed between goethite-IHP/GP complexes and water. We also present theoretically calculated infrared spectra which match reasonably well with frequencies reported in literature.

SUBMITTER: Ganta PB 

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

REPOSITORIES: biostudies-literature

altmetric image

Publications

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

Ganta Prasanth B PB   Kühn Oliver O   Ahmed Ashour A AA  

Molecules (Basel, Switzerland) 20201231 1


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 (glycer  ...[more]

Similar Datasets

| S-EPMC7458421 | biostudies-literature
| S-EPMC4600984 | biostudies-literature
| S-EPMC6988478 | biostudies-literature
| S-EPMC3074571 | biostudies-literature
| S-EPMC6661862 | biostudies-literature
| S-EPMC2597722 | biostudies-literature
| S-EPMC10839825 | biostudies-literature
| S-EPMC2919153 | biostudies-literature
| S-EPMC6092720 | biostudies-literature
| S-EPMC8935372 | biostudies-literature