Interactions binding mineral and organic phases in nanocomposites based on bacterial cellulose and calcium phosphates

The interactions responsible for the adhesion of calcium phosphate (CP) nanocrystals and bacterial cellulose (BC) nanofibrils in the composite material obtained by mixing aqueous suspensions of presynthesized CP and BC and the dependence of these interactions on the CP morphology and chemical structure have been elucidated by molecular mechanics calculations of the CP-BC interfacial structures. The interactions between the superficial CP and BC crystal layers have been simulated. Two crystalline CP structures (i.e., hydroxyapatite (HAP) and whitlockite) with two morphologies (plate-shaped and rod-shaped) were considered. Electrostatics has been found to be the major contributor to the adhesion of the CP crystallites and BC nanofibers, and the formation of interfacial hydrogen bonds makes a minor contribution to the interaction energy. It has also been found that, in general, the energy gain resulting from whitlockite-BC binding is greater than that for HAP-BC binding, and the binding of the rod-shaped crystallites of whitlockite with BC is the most profitable. The energy loss and entropy gain upon replacement of the BC-water and CP-water contacts by the BC-CP contacts have been estimated.