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Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite.
Ganta, Prasanth B; Kühn, Oliver; Ahmed, Ashour A.
Afiliación
  • Ganta PB; Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany.
  • Kühn O; Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany.
  • Ahmed AA; Department of Life, Light, and Matter (LLM), University of Rostock, Albert-Einstein-Str. 25, D-18059 Rostock, Germany.
Molecules ; 26(1)2020 Dec 31.
Article en En | MEDLINE | ID: mdl-33396506
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.
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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Organofosfatos / Agua / Compuestos de Hierro / Simulación de Dinámica Molecular / Minerales Idioma: En Año: 2020 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Organofosfatos / Agua / Compuestos de Hierro / Simulación de Dinámica Molecular / Minerales Idioma: En Año: 2020 Tipo del documento: Article