CAREER: Multiscale modeling for self-assembly of colloidal-particle coatings with gradient compositions

Multilayer coatings are important technologies for numerous industries, including the automotive, aerospace, marine, and consumer-products sectors. The coatings industry needs new capabilities to create multilayer coatings in one step. However, processes for making multilayer coatings are not fully understood, and existing models typically fail to predict coating composition at industrially relevant conditions.

This project will develop a multiscale modeling framework that will empower scientists and engineers to (re)formulate coatings, shortening the research and development cycle in academic and industrial settings. New educational tools for teaching nanoscale engineering using virtual-reality technology will be created and disseminated to K–16 students and the public.

The project will also broaden participation in STEM through undergraduate research opportunities, help train a more competitive U.S. workforce in computational science, and develop and disseminate open-source scientific software.

This project will create a transformative multiscale modeling approach to predict the composition of colloidal-particle coatings made by solvent drying with unprecedented accuracy using: (1) a physics-based continuum model with realistic particle interactions and hydrodynamics, (2) a machine-learned model, trained from particle-based simulations, to refine the physics-based model, and (3) a surrogate model, constructed from (1) & (2), to relate particle properties and processing conditions to composition. This research will create new knowledge about how composition gradients form in colloidal-particle coatings under realistic conditions.

It will enable the first systematic study of how surface chemistry and processing control the formation of self-stratified layers in coatings as well as the feasibility of forming other composition gradients. This project will also develop a virtual-reality (VR) platform for (1) visualizing nanomaterials in accessible technology such as cell phones and (2) making educational VR activities with less effort.

The activities will incorporate products of the research and other nanoscale concepts in chemical engineering, and they will be delivered to K–12, undergraduate, and graduate students as well as the public through coursework and outreach.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.