Molecular modelling studies of clay–exopolysaccharide complexes: Soil aggregation and water retention phenomena

In soils, the bacterial exopolysaccharides (EPS) aggregate mineral particles, enhancing their cohesion and their ability to retain water. These phenomena have been studied at the atomic scale by molecular modelling; we have considered seven rhizospheric polysaccharides interacting with the basal surfaces of montmorillonite. Models accounted for the aggregation phenomena induced by EPS: some segments of the polysaccharide were adsorbed on the mineral surfaces while others formed loops and bridges linking two surfaces. Adsorption energies were favourable and depended mostly on the interacting area. Cohesion of aggregates was estimated by the adhesion work, predicted values differed from one EPS to the other, suggesting that the chemical structure influences interaction strength with the mineral surface. Mechanisms of water uptake and release have also been investigated: hydration energies revealed that EPS strongly retain water at low water concentrations.