MULTISCALE MODELING OF SOLVATION STRUCTURE AND THERMODYNAMICS OF CELLULOSE NANOCRYSTALS IN SOLUTION: DISPERSION, FUNCTIONALIZATION (PPT)

摘要

A model that reproduces key aspect of CNC behavior relaxation and twisting particle surface charge effect solution ionic strength effect effect of hydrophobic grafting modifications Accelerated multi-time-step MD / 3D-RISM-KH modeling engine is orders of magnitude faster than conventional MD simulation Plans for extension Control over initiation and growth of hydrophobic polymers on CNC surface (with M. Cunningham and P. Champagne) Hydrophobic modification of CNC for dispersion in polymer melts, polar (DMSO) and non-polar (toluene) organic solvents, and ionic liquids (with H. Khali! and M. Andrews) Improved redispersion of CNC to reduce shipping cost (with J. Bouchard) Polymer melt flow at modified CNC surface (with H, Khalil and D. Rodrigue) Chiro-nematic ordering for security inks and iridescent films (with M. Andrews and M. MacLachlan) Medical antimicrobial applications for optimized drug binding and release (with D. Plackett and M, Lacroix) Environment pH and surfactant control over dispersion of y-alumina nanoparticles (with C. Jolicoeur) Surface-and ξ-potential of modified CNC particles (with Y. Boluk)