TY - JOUR TI - Computational study of water over titanium dioxide surfaces DO - https://doi.org/doi:10.7282/T3639S6M PY - 2017 AB - Given the potential of Titanium Dioxide as a source of alternative energy, drug delivery, protein adsorption, etc. it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. To this end, our study employs Molecular Dynamics simulations to establish a nanoscale, all atomistic model to capture the mechanistics of the interfacial interactions of water with a Titanium Dioxide surface. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110), are simulated and various aspects of their interfacial behavior studied. Further, a comparison is made between two different electrostatic models, namely, the Multi- Level Summation and the Screened Coulomb potential. The outcome of these studies can guide the adoption of suitable electrostatic potentials for examining bulk-scale behavior in titania-water systems. To this end, a specific case of Titanium Dioxide decorated with Platinum atoms is studied using the Screened Coulomb potential. KW - Chemical and Biochemical Engineering KW - Molecular dynamics KW - Titanium dioxide LA - eng ER -