Collaborative Research: Confinement and Surface Effects on Heterogeneous Reactions with Diffusion in Nano-porous Materials

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Keith Gubbins of North Carolina State University and Liping Huang of Rensselaer Polytechnic Institute are receiving an award from the Theory, Models and Computational Methods program of the Chemistry Division. The project goal is the development and application of novel simulation methods for the discovery of confinement and surface effects on heterogeneous reactions with diffusion in nano-porous materials. The focus of the study is to provide a molecular level understanding of the mechanisms of adsorption, diffusion and reaction as well as the interplay among them. To that end, a suite of methods spanning the electronic, atomistic and continuum scales are developed to treat simultaneously reaction, diffusion and adsorption. These methods are projected to combine density functional theory, time dependent density functional theory, advanced optimization techniques, non-equilibrium and rare event molecular dynamics, and continuum modeling, and are able to accommodate temperature and pressure gradients, thus simulating experimental conditions. Hence, the simulation strategy reuses existing codes within a novel multiscale approach.The research is at the interface of chemistry and materials engineering research and design. Improved multiscale methods for studying chemical reactions under realistic conditions provide a route to deeper understanding of the roles of diffusion and adsorption in heterogeneous reactions. The ability to predict the combined effect of these phenomena impacts a broad range of technologies, and is essential to the design of new reactive schemes for reducing energy demand and environmental impact. Graduate and undergraduate students working on this project learn modern multiscale modeling methods, and gain experience of international cooperative research through active collaborations with researchers in Japan, Poland, China and Hong Kong. Graduate students from under-represented groups are recruited through a bridging program and an existing AGEP program with HBCUs in the area, and through NCSU's Women in Science & Engineering program. At RPI, Huang is actively participating in New Visions: Math, Engineering, Technology and Science, a high school outreach program that provides advanced placement courses for students at rural schools in upstate New York.The award is co-funded by a pilot program of the Office of Cyberinfrastructure.