Computational Materials Science

Research in Computational Materials Science includes the study of polymers and soft matter, nano-crystalline alloys, energy storage, and the design of the next generation of smart piezo-electric materials for energy harvesting.

Faculty Research Areas

Anatoly Frenkel

Professor Anatoly Frenkel’s research focuses on the physico-chemical properties and mechanistic studies of functional nanomaterials. His work investigates heterogeneous and photo-catalysis involving nanoparticles, clusters, and “single atoms,” supported by multimodal methodologies for materials’ characterization. Additionally, he specializes in the development of synchrotron-based techniques and data analysis methods, while integrating machine learning methods to advance materials research and discovery.

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Maya Endoh

Professor Maya Endoh focuses on the structure and characterization of polymers using advanced techniques such as X-ray and neutron scattering, AFM, and SEM. Her research investigates the mechanical behavior and deformation of polymers, alongside their nanoscale structure and organization. Additionally, she explores polymer interfaces, adhesion, and composites, with a strong emphasis on polymer surface interactions for biomedical applications.

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Tadanori Koga

Professor Tadanori Koga combines experimental and computational expertise to address nanoscale science and engineering challenges in polymer systems. His research focuses on green energy and manufacturing, including polymer thin film nanofabrication using supercritical CO₂, chemical recycling of plastics, and methane hydrates. Additionally, he investigates soft matter self-assembly and applies in-situ, real-time characterization techniques to design advanced materials.

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Dilip Gersappe

Professor Dilip Gersappe focuses on the statistical mechanics and computer modeling of complex chemical systems, particularly self-assembling polymeric and biopolymeric systems. His research utilizes molecular dynamics simulations to investigate polymer adhesives, nanocomposites, and membrane permeability. Additionally, he applies mean field and parallel simulation techniques to study confinement effects, strengthening mechanisms, and transport behaviors at polymer surfaces and interfaces.

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Nav Nidhi Rajput

Professor Nav Nidhi Rajput focuses on computational and data-driven materials science for advanced energy applications. Her research integrates atomistic and multiscale modeling of materials and interfaces with machine learning and materials informatics for robust material design and prediction. Additionally, she applies these methodologies to develop and optimize energy storage and electrocatalytic systems, such as batteries and supercapacitors.

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Jason Trelewicz

Professor Jason Trelewicz focuses on the development of advanced materials, including additively manufactured alloys and functional ceramic matrix composites. His research explores interface-engineered metal matrix composites and investigates mechanical behavior near the theoretical limit. Additionally, he utilizes modeling to accelerate alloy development and studies radiation effects in doped interfaces.

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T Venkatesh

Professor T.A. Venkatesh focuses on understanding the fundamental structure-property relationships in advanced materials across multiple structural and functional length scales. His research applies these foundational insights to address critical materials challenges within diverse technological contexts. Specifically, his group develops tailored solutions for advanced applications in nanotechnology, biotechnology, and energy technology.

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