Porous materials composed of fine particles or fibers covered by ceramic coatings have the potential to allow critical advances in the fields of ultra-lightweight and multifunctional aerospace structures, electric energy generation, conversion and storage, gas separation and purification, flexible electronics, optics, and biomedical applications. New methods of synthesis and processing can provide precise, controllable routes to forming porous nanomaterials with tunable properties. The factors affecting the growth of ceramic coatings and performance of synthesized materials, however, remain unknown to the large extent. This Faculty Early Career Development (CAREER) award supports research on the development of a computational model capable of establishing a link between parameters of the material synthesis, structure and properties of raw nanoparticles, and properties of the synthesized materials. The research will be integrated with the teaching activity, targeted at the professional preparation of engineers and researchers for the next generation workforce.
The goal of the research supported by this award is to develop a novel multiscale methodology for predictive simulation of gas-assisted synthesis of porous nanocomposites, composed of a scaffold of nanoparticles or nanofibers with ceramic coatings, and characterization of their properties. The emergence of this methodology will pave the way to computer-aided design and on-demand tuning of properties of porous nanocomposites. A series of atomistic simulations predicting mechanical and thermal properties of core/shell nanoparticles and nanotubes will be performed and used to parameterize three major components of the computational approach including the kinetic model of the gas diffusion and heat transfer through random meso- and macroporous materials, kinetic Monte Carlo model of transient growth of ceramic coatings on the nanoparticle surfaces, and dynamic mesoscopic model of mechanical deformation and thermal transport in the nanocomposites. The program of computational experiments will be targeted at revealing fundamental properties of the mass and heat transfer in porous materials and specific features of the gas-assisted material synthesis. The mechanical and thermal transport properties of virtually synthesized nanocomposites will be characterized in a series of tests focused on the effects of the interfacial load and heat transfer on the material elastic moduli, fracture toughness, and thermal conductivity.
