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Article

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

1
Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany
2
Department of Life, Light, and Matter (LLM), University of Rostock, Albert-Einstein-Str. 25, D-18059 Rostock, Germany
*
Author to whom correspondence should be addressed.
Molecules 2021, 26(1), 160; https://doi.org/10.3390/molecules26010160
Received: 12 November 2020 / Revised: 22 December 2020 / Accepted: 23 December 2020 / Published: 31 December 2020
(This article belongs to the Special Issue Describing Bulk Phase Effects with Ab Initio Methods)
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. View Full-Text
Keywords: P–inefficiency; goethite; glycerolphosphate; inositol hexaphosphate; MD simulations; QMMM; binding energies; infrared spectra P–inefficiency; goethite; glycerolphosphate; inositol hexaphosphate; MD simulations; QMMM; binding energies; infrared spectra
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MDPI and ACS Style

Ganta, P.B.; Kühn, O.; Ahmed, A.A. Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite. Molecules 2021, 26, 160. https://doi.org/10.3390/molecules26010160

AMA Style

Ganta PB, Kühn O, Ahmed AA. Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite. Molecules. 2021; 26(1):160. https://doi.org/10.3390/molecules26010160

Chicago/Turabian Style

Ganta, Prasanth B., Oliver Kühn, and Ashour A. Ahmed 2021. "Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite" Molecules 26, no. 1: 160. https://doi.org/10.3390/molecules26010160

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