We collaborate with experimentalists on multiscale modeling of nanomaterials formation and dissolution in liquid cells. (1) Electron beam irradiation of [AuCl4]- gold salt solution in a liquid cell shows a multistep nucleation of gold nanocrystals through a stepwise process of gold reduction, followed by a spinodal decomposition of the solution into a gold rich and gold poor liquid phases, and finally nucleation of gold clusters from the gold rich phase. We perform atomistic molecular dynamics simulations and ab-initio calculations of these systems to explain the experimental observations [1]. (2) We also model the dissolution of silicon nanopillars in KOH solution, observed in recent experiments. The Si rods are observed to dissolve through a formation of droplets of intermediates attached on their surfaces. We explain this phenomenon by modeling the dynamics of intermediates present on the Si surface. [1] N. D. Loh, S. Sen, M. Bosman, S. F. Tan, J. Zhong, C. Nijhuis, P. Král, P. Matsudaira and U. Mirsaidov, submitted.

Multiscale simulations of formation and dissolution of nanomaterials in liquid cells

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.