Environmental Physics

People

Project coordinator: Ashour Ahmed
Co-workers: Prasanth Babu Ganta, Lorenz Dettmann
Collaborations: Peter Leinweber (Rostock), Dirk Freese (Cottbus)

Project description

Soil is a complex heterogeneous mixture of varying fractions of organic matter, mineral particles, water, and air. The interaction of substances introduced intentionally (fertilisers) or non-intentionally (pollutants) with soil determines their fate and thus the quality of the ecosystem. Microscopic models of soil can be obtained from experimental data giving statistical distributions of molecular compositions, which can be controlled in specifically prepared samples. This provides the basis for atomistic simulations using classical molecular dynamics and electronic structure methods. The focus of our reserach is on two applications: First, the interaction of the different types of persistent organic pollutants with soil organic matter. Second, processes occuring at mineral surfaces in the presence of phosphates, organic compounds and water.

Phosphorous in Soil Persistent Organic Pollutants
picture, aspect ratio 2:1 picture, aspect ratio 2:1

Publications

  1. P. B. Ganta, O. Kühn, A. A. Ahmed
    QM/MM simulations of organic phosphorus adsorption at the diaspore-water interface
    PhysicalChemistryChemicalPhysics 21, 24316 (2019)[LINK]
    Back Cover [LINK]
  2. A. A. Ahmed, P. Leinweber, O. Kühn
    Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations
    PhysicalChemistryChemicalPhysics 20, 1531 (2018) [LINK]
  3. A. A. Ahmed, P. Gros, O. Kühn, P. Leinweber
    Molecular level investigation of the role of peptide interactions in the glyphosate analytics
    Chemosphere 196, 129 (2018) [LINK]
  4. P. Gros, A. A. Ahmed, O. Kühn, P. Leinweber
    Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling
    Science of the Total Environment 586, 527 (2017) [LINK]
  5. A. A. Ahmed, S. Thiele-Bruhn, P. Leinweber, O. Kühn
    Towards a Molecular Level Understanding of the Sulfanilamide-Soil Organic Matter-Interaction
    Science of the Total Environment 559, 347 (2016) [LINK]

Financing

BMBF project InnoSoilPhos
DFG project within SPP 1685 "Ecosystem Nutrition"