Assistant Professor

Krishan Kanhaiya

CHE 308

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Research Lab: CHE 418

PhD: Ph.D, CU Boulder

Research Interests: Our research group uses atomistic simulations for unravelling process mechanics and develop molecular scale understanding for rational design of advanced functional materials at from nanoscale.

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"Our aim is to use theory and computation in synergy with available experimental data to holistically understand processes on atomic scale to design future materials."

Research Overview

Understanding of structure-property relations and process mechanisms are essential for rational design of advanced functional materials. In our lab at CHE-IITH, using diverse computational tools (QM/MD/ML/MC), we investigate interactions, assembly and reactions of organic, biological and inorganic materials from atomic to 1000 nm length scales to provide accurate insights which may be impractical or impossible to obtain experimentally.

Research Highlights

Force Field Development

Force field (FF) is ensemble of numbers which represent inter and intra molecular interactions between atoms. We develop compatible, fast and accurate force field for classical molecular dynamics simulations based on Interface Force Field protocol for various organic, bio or inorganic materials. Accurate FFs are needed for quantitatively accurate and productive simulations to generate actionable results.

Graphitic Materials

We model atomistic behavior of various graphitic materials, i.e. graphene, graphite and carbon nanotubes (CNTS) and their interfaces to study interfacial structuring, transport properties and CNT application to biosensing. We employ polarizable model which are developed inhouse, can respond to changes in electric field and outperform all other state of the art models in predicting cation-pi interactions and interfacial interactions.

Modelling of Alloys and Mixed Oxides

With the in-house development of accurate non-bonded models, accurate simulation of mixed oxides and metal alloys is possible on large length scales with atomistic detail. Possible applications include studying the process of corrosion/oxidation, bulk and interfacial properties of alloys, glass, ceramics and oxide films etc.

Selected Publications

Boron nitride nanotubes: force field parameterization, epoxy interactions, and comparison with carbon nanotubes for high-performance composite materials

Swapnil S Bamane, Michael B Jakubinek, Krishan Kanhaiya, Behnam Ashrafi, Hendrik Heinz, Gregory M Odegard

Journal: ACS Applied Nano MaterialsYear: 2023DOI: https://doi.org/10.1021/acsanm.2c05285

Hierarchically structured bioinspired nanocomposites

Dhriti Nepal, Saewon Kang, Katarina M Adstedt, Krishan Kanhaiya, Michael R Bockstaller, L Catherine Brinson, Markus J Buehler, Peter V Coveney, Kaushik Dayal, Jaafar A El-Awady, Luke C Henderson, David L Kaplan, Sinan Keten, Nicholas A Kotov, George C Schatz, Silvia Vignolini, Fritz Vollrath, Yusu Wang, Boris I Yakobson, Vladimir V Tsukruk, Hendrik Heinz

Journal: Nature materialsYear: 2022DOI: https://doi.org/10.1038/s41563-022-01384-1

Adsorption and diffusion of oxygen on pure and partially oxidized metal surfaces in ultrahigh resolution

Krishan Kanhaiya, Hendrik Heinz

Journal: Nano LettersYear: 2022DOI: https://doi.org/10.1021/acs.nanolett.2c00490

CHARMM-GUI nanomaterial modeler for modeling and simulation of nanomaterial systems

Yeol Kyo Choi, Nathan R Kern, Seonghan Kim, Krishan Kanhaiya, Yaser Afshar, Sun Hee Jeon, Sunhwan Jo, Bernard R Brooks, Jumin Lee, Ellad B Tadmor, Hendrik Heinz, Wonpil Im

Journal: Journal of chemical theory and computationYear: 2022DOI: https://doi.org/10.1021/acs.jctc.1c00996

Molecular dynamics modeling of epoxy resins using the reactive interface force field

Gregory M Odegard, Sagar U Patil, Prathamesh P Deshpande, Krishan Kanhaiya, Jordan J Winetrout, Hendrik Heinz, Sagar P Shah, Marianna Maiaru

Journal: MacromoleculesYear: 2021DOI: https://doi.org/10.1021/acs.macromol.1c01813

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Krishan Kanhaiya, Seonghan Kim, Wonpil Im, Hendrik Heinz

Journal: npj Computational MaterialsYear: 2021DOI: https://doi.org/10.1038/s41524-020-00478-1

Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties

Ratan K Mishra, Krishan Kanhaiya, Jordan J Winetrout, Robert J Flatt, Hendrik Heinz

Journal: Cement and Concrete ResearchYear: 2021DOI: https://doi.org/10.1016/j.cemconres.2020.106262

ReaxFF reactive force field study of polymerization of a polymer matrix in a carbon nanotube-composite system

Behzad Damirchi, Matthew Radue, Krishan Kanhaiya, Hendrik Heinz, Gregory M Odegard, Adri CT Van Duin

Journal: The Journal of Physical Chemistry CYear: 2020DOI: https://doi.org/10.1021/acs.jpcc.0c03509

Atomic-scale structure and stress release mechanism in core–shell nanoparticles

Michael Nathanson, Krishan Kanhaiya, Alan Pryor Jr, Jianwei Miao, Hendrik Heinz

Journal: ACS NanoYear: 2018DOI: https://doi.org/10.1021/acsnano.8b06118

Single-shot 3D coherent diffractive imaging of core-shell nanoparticles with elemental specificity

Alan Pryor Jr, Arjun Rana, Rui Xu, Jose A Rodriguez, Yongsoo Yang, Marcus Gallagher-Jones, Huaidong Jiang, Krishan Kanhaiya, Michael Nathanson, Jaehyun Park, Sunam Kim, Sangsoo Kim, Daewoong Nam, Yu Yue, Jiadong Fan, Zhibin Sun, Bosheng Zhang, Dennis F Gardner, Carlos Sato Baraldi Dias, Yasumasa Joti, Takaki Hatsui, Takashi Kameshima, Yuichi Inubushi, Kensuke Tono, Jim Yang Lee, Makina Yabashi, Changyong Song, Tetsuya Ishikawa, Henry C Kapteyn, Margaret M Murnane, Hendrik Heinz, Jianwei Miao

Journal: Scientific reportsYear: 2018DOI: https://doi.org/10.1038/s41598-018-26182-1