QM/MM simulations of organic phosphorus adsorption at the diaspore–water interface

Ganta, Prasanth Babu; Kühn, Oliver; Ahmed, Ashour A.

doi:10.1039/c9cp04032c

Cited by 20 publications

(49 citation statements)

References 54 publications

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“…In addition, Persson et al [43] suggested a dominant M motif for monomethyl phosphate (MMP; CH 3 -H 2 PO 4 ) adsorption onto goethite. However, similar to our previous studies [47,48], we find that GP forms stable and strong B or BB motifs, see Figure 2a. In addition, Lü et al [80] suggested that molecules with similar binding mechanism like GP such as glucose 6-phosphate and adenosine mono/triphosphates form nonprotonated bidentate complexes within first ten minutes after mixing.…”

Section: Discussion Of Goethite-gp-water Interactionssupporting

confidence: 92%

“…Molecular Dynamics (MD) simulations are employed to sample the equilibrium dynamics including reactive events. As the phosphate interaction at goethite-water interface involve proton transfer events and covalent bond changes [46][47][48], using the QM/MM MD technique is mandatory. Specifically, the electron density cut-off for the auxiliary plane wave basis set is chosen to be 500 Ry with SCF convergence threshold of 10 −4 Hartree.…”

Section: Computational Detailsmentioning

confidence: 99%

“…GP IHP diaspore 010 [46] GP IHP diaspore 100 [47] Fe . Panels (a,b) also contain data for diaspore-IHP/GP-water complexes [47,48].…”

Section: Gp M Motifmentioning

confidence: 99%

“…GP IHP diaspore 010 [46] GP IHP diaspore 100 [47] Fe . Panels (a,b) also contain data for diaspore-IHP/GP-water complexes [47,48]. In the top figure, the number of filled subsquares denote the total number of proton transfers from IHP/GP to surface and center of box denotes the binding energy.…”

Section: Gp M Motifmentioning

confidence: 99%

“…In fact, the P colloids often exist in a solvated state in both arable and forest soils. The study by Ahmed et al [46] showed the importance of water in surface complexation reactions and highlighted how water maneuvers the phosphate interaction with mineral by forming strong to moderately strong HBs with phosphates [47,48].…”

Section: Introductionmentioning

confidence: 99%

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

2020

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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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Section: Discussion Of Goethite-gp-water Interactionssupporting

confidence: 92%

Section: Computational Detailsmentioning

confidence: 99%

“…GP IHP diaspore 010 [46] GP IHP diaspore 100 [47] Fe . Panels (a,b) also contain data for diaspore-IHP/GP-water complexes [47,48].…”

Section: Gp M Motifmentioning

confidence: 99%

Section: Gp M Motifmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2020

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Machine learning and computational chemistry to improve biochar fertilizers: a review

Osman,

Zhang,

Lai

et al. 2023

Environ Chem Lett

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Traditional fertilizers are highly inefficient, with a major loss of nutrients and associated pollution. Alternatively, biochar loaded with phosphorous is a sustainable fertilizer that improves soil structure, stores carbon in soils, and provides plant nutrients in the long run, yet most biochars are not optimal because mechanisms ruling biochar properties are poorly known. This issue can be solved by recent developments in machine learning and computational chemistry. Here we review phosphorus-loaded biochar with emphasis on computational chemistry, machine learning, organic acids, drawbacks of classical fertilizers, biochar production, phosphorus loading, and mechanisms of phosphorous release. Modeling techniques allow for deciphering the influence of individual variables on biochar, employing various supervised learning models tailored to different biochar types. Computational chemistry provides knowledge on factors that control phosphorus binding, e.g., the type of phosphorus compound, soil constituents, mineral surfaces, binding motifs, water, solution pH, and redox potential. Phosphorus release from biochar is controlled by coexisting anions, pH, adsorbent dosage, initial phosphorus concentration, and temperature. Pyrolysis temperatures below 600 °C enhance functional group retention, while temperatures below 450 °C increase plant-available phosphorus. Lower pH values promote phosphorus release, while higher pH values hinder it. Physical modifications, such as increasing surface area and pore volume, can maximize the adsorption capacity of phosphorus-loaded biochar. Furthermore, the type of organic acid affects phosphorus release, with low molecular weight organic acids being advantageous for soil utilization. Lastly, biochar-based fertilizers release nutrients 2–4 times slower than conventional fertilizers.

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New insights into sorption and desorption of organic phosphorus on goethite, gibbsite, kaolinite and montmorillonite

Amadou

Faucon

Houben

2022

Applied Geochemistry

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QM/MM simulations of organic phosphorus adsorption at the diaspore–water interface

Abstract: The available phosphorus for plants is mainly affected by the strong binding of phosphates to soil mineral surfaces. Here, we have investigated the molecular mechanisms for this binding process at the surface–water interface by QM/MM MD simulations.

Cited by 20 publications

References 54 publications

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

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

Machine learning and computational chemistry to improve biochar fertilizers: a review

New insights into sorption and desorption of organic phosphorus on goethite, gibbsite, kaolinite and montmorillonite

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