Design and Discovery of Multifunctional Nanoporous Materials

Rapid developments in design and synthesis of nanoporous materials have revolutionized both established and emerging fields including heterogeneous catalysis, gas separations, energy transformations and chemical sensing. In particular, zeolites, metal-organic frameworks (MOFs) and porous organic polymers (POPs) have received significant attention.

Given the diversity of available structures and their possible variations, atomistic simulations have proven to be an invaluable tool for understanding and predicting various properties in nanoporous materials. In this work, I will summarize several classical and quantum chemical modeling strategies for predicting reactivity, dynamics and adsorption characteristics of zeolites and MOFs. Further, I will show that these multi-scale approaches enable efficient screening of catalysts and adsorbents for industrially-relevant methane upgradation, CO₂ adsorption and olefin/paraffin separation applications.

Ultimately, as the viability of a functional material depends on a number of factors such as ease of synthesis and functionalization, long-term stability, degree of disorder and reactivity; computational techniques that transcend different time and length-scales are necessary. This work highlights the growing importance of molecular simulations, which will ultimately lead to rational design and discovery of complex, multifunctional porous materials vital for a sustainable future.

Research Interests: Nanoporous materials, multiscale molecular simulations, computational catalysis

Teaching Interests: Chemical engineering fundamentals, catalysis and reaction engineering, computational chemistry, adsorption and separations