A core challenge to scientists and engineers in the 21st Century is the development of energy-efficient materials and structures to mitigate global warming. Over the past 40 years India’s per capita oil consumption and CO2 emission have increased by more than 300% and 400%, respectively. In this context of improving upon current technology, nanomaterials (ultrathin layers, two-dimensional materials) can act as game-changers owing to their superb mass to strength ratios, exciting electronic properties and excellent catalytic activities. When striving to identify the most suitable material for a system from the wide catalogue of options, adopting a trial-and-error based experimental approach can be both slow and expensive. Furthermore, the mechanisms responsible for important material properties like strength and conductivity, originate at the atomic level. Moreover, in experiments it is relatively difficult to isolate specific properties or mechanisms from inherent environmental effects. Thus, the emergence of computational modeling for these complex systems is particularly exciting and promising. Computer simulations are advantageous as they provide full control over all the parameters and boundary conditions. Using atomistic and continuum-based simulations, one can predict new materials, investigate their physical properties at different length scales, and screen and modify them for specific applications.
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Beyond LGPS: Superionic conduction meets chemomechanical anisotropy in Li AlP S solid-state Li-ion batteries by Maithani V., Mukherjee S. Acta Materialia 310 - (2026)
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Fatigue of graphene by Cui T., Mukherjee S. , Suddep P. M., Colas G. , Najafi F. , Tam J. , Ajayan P. M., Singh C. V., Sun Y. , Filleter T. Nature Materials 19 405-411 (2020)
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Unveiling magnetic transition-driven lattice thermal conductivity switching in monolayer VS2 by Singh Z., Kumar A., Mukherjee S. Nanoscale 17 6550-6561 (2024)
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Cooperative Transport of Lithium in Disordered Li10MP2S12 (M = Sn, Si) Electrolytes for Li-Ion Batteries by Maithani V., Das S., Mukherjee S. Chemistry of Materials 36 10537-10551 (2024)
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Atomistic simulations of material damping in amorphous silicon nanoresonators by Mukherjee S., Song J. , Vengallatore S. Modelling and Simulation in Materials Science and Engineering 24 055015- (2016)
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Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers by Cao C., Mukherjee S. , Howe J. Y., Perovic D. D., Sun Y. , Singh C. V., Filleter T. Science Advances 4 eaao72- (2018)
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Ultrahigh storage and fast diffusion of Na and K in blue phosphorene anodes by Mukherjee S., Kavalsky L. , Singh C. V. ACS Applied Materials & Interfaces 10 8630-8639 (2019)
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Compression-induced resistance of singlet oxygen dissociation on phosphorene by Kavalsky L., Mukherjee S. , Singh C. V. Physical Review Materials 4 021001- (2020)
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Adsorption and diffusion of lithium and sodium on defective rhenium disulfide: A first principles study by Mukherjee S., Banwait A. , Grixti S. , Koratkar N. , Singh C. V. ACS Applied Materials & Interfaces 10 5373-5384 (2018)
Principal Investigator
- A multiscale computational framework for halide solid electrolytes:ab-initio meets ML for Li-ion battery innovation Anusandhan National Research Foundation (ANRF)
Co-Principal Investigator
- A fresh perspective on the evolution of atom clusters and microalloy precipitates in steels and their effects on properties Anusandhan National Research Foundation (ANRF)
- A fresh perspective on the evolution of atom clusters and microalloy precipitates in steels and their effects on properties Anusandhan National Research Foundation (ANRF)
- A study on the evolution and effect of atom clusters and alloy carbide precipitates in nano-bainitic steel Department of Atomic Energy (DAE)
- Atomistic modeling of electromigration in metallic interconnects Anusandhan National Research Foundation (ANRF)
- Development of Cobalt Free Hard Metal for Articulating Surfaces in Total Joint Arthroplasty Department of Biotechnology
Ph. D. Students
Srijita Chakraborty
Area of Research: Computational Materials Science
Vinay Maithani
Area of Research: Computational Materials Science
Zimmi Singh
Area of Research: Computational Materials Science
