Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany.
Department of Life, Light, and Matter (LLM), University of Rostock, Albert-Einstein-Str. 25, D-18059 Rostock, Germany.
Molecules. 2020 Dec 31;26(1):160. doi: 10.3390/molecules26010160.
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 () and bidentate mononuclear () motifs with being more stable than . IHP interacts through multiple phosphate groups with the motif being most stable. The order of goethite-IHP/GP interaction energies is GP < GP < IHP < IHP . 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.
今天的肥料严重依赖于开采磷 (P) 矿石。这些磷矿资源在不久的将来可能会枯竭，因此有效利用磷对于避免粮食短缺至关重要。大量来自肥料的磷被土壤矿物质吸附，从而无法被植物利用。了解磷与这些矿物质的相互作用将有助于提高磷效率的努力。为此，我们在水存在的情况下，采用多尺度量子力学/分子力学方法，对常见的有机磷化合物（甘油磷酸 (GP) 和肌醇六磷酸 (IHP)）与丰富的土壤矿物（针铁矿）之间的相互作用进行了分子水平分析。结果表明，GP 与针铁矿形成单齿配位 () 和双齿单核 () 结构，其中 比 更稳定。IHP 通过多个磷酸基团与 结构相互作用，其中 结构最稳定。针铁矿-IHP/GP 相互作用能的顺序为 GP < GP < IHP < IHP 。水在这些相互作用中很重要，因为会发生多次质子转移，并且针铁矿-IHP/GP 复合物与水之间形成氢键。我们还提出了理论计算的红外光谱，与文献中报道的频率相当吻合。
