Rostock 2019 – scientific programme

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MO: Fachverband Molekülphysik

MO 23: Molecular Theory

MO 23.6: Talk

Friday, March 15, 2019, 12:00–12:15, S HS 001 Biologie

Ab Initio Simulations of P-Compounds at Mineral Surfaces — •Prasanth Babu Ganta, Ashour Ahmed, and Oliver Kühn — Institute of Physics, University of Rostock, D-18059 Rostock, Germany

Phosphorus (P) plays an important role in the environmental nutrient cycle. Facing the projected peak P scenario, substantial research work have been triggered for efficient use of P resources. One major factor playing a role in the P immobilization is the strong interaction of phosphates to soil mineral surfaces ( Fe-, Al- oxyhydroxides). We have studied binding of two abundant phosphates (inositol-hexa phosphate (IHP), glycerolphosphate (GP)) at two different mineral surfaces (goethite (FeOOH) and diaspore (AlOOH)). Here, water as an aqueous solution in soil was involved around each phosphate mineral model. Here, all models are treated by DFT using PBC. Due to size of our models, QM/MM calculations have been performed to have good accuracy with less computational time. Here, the top two layers of mineral surface, phosphate, and the surrounding water molecules are described at QM level. During MD simulations, different binding motifs including monodentate and bidentate are observed between the phosphates and mineral surfaces. Moreover, protons transfer from phosphates to the mineral surfaces as well as to the surrounding water molecules. More details will be given in the presentation.