Study of properties related to bio-based nanoparticles, using DFT, Molecular Dynamics and Monte Carlo simulations
In spite of the promising results and the potential application of biobased nanomaterials (Nanocellulse and nanochitin) in water purification in domestic and industrial water purification mechanisms of adsorption and desorption the contaminants to/from biobased nanoparticles are largely unknown. The project is expected to answer the following fundamental questions. Can state of the art modeling at nano-scale be used to predict the surface functionality of nanocellulose and nanochitin and steer the experimental design? Can a correlation be established between surface characteristics, surface interactions and the properties/performance of water purification membranes? From a computational point of view the modeling so far has been based on solid-vacuum interfaces. Now we address state of art modeling of chemical processes in solid-water interfaces including anions and cations, which is a much more demanding computational problem and call for more computational resources. DFT based static and dynamic methods combined with MD and MC is used.