Title: Molecular Simulations of Repellant Surfaces for Chemical Biological Defense
Presenter: Craig Knox
Affiliation: SAIC/Leidos, Inc. at US Army Edgewood Chemical Biological Center
Abstract: Contamination of surfaces by deposition of aerosol particles is a process that affects a broad array of application areas, including pharmaceutical and food production, as well as chemical and biological defense. The deposition of particles is driven by particle-surface adhesion. Using atomistic simulations, we examined the role of nanostructures in minimizing the interaction energy between nanoparticles and surfaces. Using molecular mechanics and molecular dynamics simulations, we calculated the interaction of nanoscale rigid protein particles with nanostructured silicon surfaces of various sizes consisting of arrays of cones to mimic sharp, rough surface features inspired by the Lotus leaf. Liquid water nanodroplets interacting with a similar set of surfaces were used to investigate the interaction for deformable particles. Binding energy, solvent-accessible surface area in contact between particle and surface, and wetting and repellency behavior were investigated. This work may help guide the design of future coatings and materials for detection, protection, and decontamination applications.