Research Projects
Knowledge spreads the fruits of sacrifice and also the fruits of karma, Taittirīya Upanishad
This page highlights some of the recent and ongoing projects in our group. More details can be found in the publications towards the end.
Biomimetic materials for enhanced impact resistance
Design of lightweight, high-strength and impact-resistant materials is the need of the hour in advanced protection applications such as in bullet-proof vests, fighter aircrafts, military tanks, etc. Surprisingly, nature offers an unparalleled design space in optimizing the structure-property relations. Inspired by the hierarchical assembly of stiff (calcium carbonate) and soft (biopolymer such as chitin) phases found in nacre (the inner lining of mollusc shells), here we have developed coarse grained models to study the effect of hierarchy, grain sizes and grafting between the two phases, in a realistic graphene-polyethylene biomimetic system. We demonstrate superior impact resistance of the hierarchical composites through myriad mechanisms such as interfacial delamination, graphene platelet sliding and chain fragmentation.
Reference: Singh, P.P. and Ranganathan. R, Carbon, 233, p.119885, 2025
Publications
Following are the publications from our group in the reverse chronological order
M.S. Sreehari, A.K. Amaram and R. Ranganathan, "Harnessing Structural Disorder: Unraveling Hydrogen Evolution in Monolayer Amorphous Carbon via First-Principles Simulations and Machine-Learned Potentials", Arxiv, 2026.
S.H. Bharadwaj and R. Ranganathan, "Multi-Fidelity Computational Screening of High-Entropy MBenes for CO2 Electroreduction", Arxiv, 2026.
P.P. Singh, D. Baskaran, O. Adjaoud, K. Albe and R. Ranganathan, "Atomistic origins of viscoelasticity and β-relaxation in Cu64Zr36 metallic glass and nanoglass", Materials Advances, 2026.
V. Thakur, P. Prakash and R. Ranganathan, "How Individual Versus Shared Coordination Governs the Degree of Correlation in Rotational Versus Residence Times in a High-Viscosity Lithium Electrolyte", ACS Applied Energy Materials, 2026.
R. Kumar, S.H. Bharadwaj, R. Ranganathan and C. Ghoroi "Single-step dry synthesis of biomass-derived porous carbon for sustainable CO2 capture: Experimental and simulation study", Surfaces and Interfaces, 2026.
P. Dobariya, V. Thakur, A. Amrutha, K. Marvaniya, A. Maurya, P. Pachfule, P. Kumar, R. Ranganathan, Shilpi Kushwaha, Ketan Patel, "Large-Area Supramolecular Crystalline Thin Films of Polyoxometalates with Controlled 1-nm Pores Enabling Ultra-Selective Molecular Transport", Journal of American Chemical Society, 2026.
S. Singha, Y. Soni, S. D. Pinjari, T. Arman, R. Tan, R. Ranganathan, A.K. Nanjundan, R.R. Gaddam, "Leidenfrost‐Assisted Synthesis of Indium‐Substituted Mixed Phosphate Cathodes with Superior Cycling Stability and Enhanced Sodium Storage Kinetics", Small, 2026.
A.K. Amaram, A. Roy, R. Ranganathan, "A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction", Arxiv 2025.
T.K. Lamba, T. Vashistha, S. Singh, K.P Sooraj, S. Augustine, R. Ranganathan, S.K. Vayalil, D. Kumar, M. Ranjan, "Sequential growth of Ag nanoparticles on ripple-patterned Si: Insights from GISAXS/GIWAXS and MD Simulations", Physica B: Condensed Matter, 2025.
M. Sahoo, A. Deshmukh, Y. Kokane, H.M. Jayaprakash, R. Ranganathan, "An Active Learning Interatomic Potential For Defect-Engineered CoCrFeMnNi High-Entropy Alloy", Arxiv, 2025.
H. Jain, T. Vashistha, P. Baddi, R. Ranganathan, "Theoretical and Computational Modeling Studies on High-Entropy Alloy Coatings", Chapter 5, High-Entropy Alloy Coatings: Fundamentals and Applications, 2025.
T. Vashistha, K. Raj, H. K. Gupta, R. Ranganathan, "Unveiling Processing-Structure-Property Correlations in SiO2-Cr-Au Composite Thin Films from Molecular Dynamics Simulations", Results in Surfaces and Interfaces, 2025.
S.D. Upadhyay, P.P. Singh, V. Thakur and R. Ranganathan, "Recent advances in modeling structure–property relations in biomimetic materials at the molecular and continuum scales", Journal of American Ceramic Society, 2025.
S.D. Pinjari, V. Mahalingam, P. Mudavath, M. Aarayil, T. Arman, I. Pal, D. Kundu, R. Ranganathan, A.K. Nanjundan and R. R. Gaddam, "Multi-Ion Doping Controlled CEI Formation in Structurally-Stable High-Energy Monoclinic-Phase NASICON Cathodes for Sodium-Ion Batteries", Advanced Functional Materials, 2025.
J. Hijam, A. Kumar, M. Vadali, P. Ghosh and Raghavan Ranganathan, "Robust method for surface modulation in Cu-Zn alloys via pulsed laser surface melting", Vacuum, 2025.
V. Mahalingam and R. Ranganathan, "Ballistic impact testing of acrylic and alumina thin-films", Materials Letters, 2025.
B. Gaykwad, S. H. Bharadwaj, A. Bahirat, R. Ranganathan and K. Jasuja, "Titanium Diboride-Derived Nanosheets Enhance the Mechanical Properties of Polyurethane: Experiments and Simulation", Nanoscale, 2025.
P.K. Jha, S. Khawas, D. Das, R. Ranganathan and K.K. Sahu, "Unbalanced force emanating from stored elastic energy in granular packing: Fundamental insight from quasi-static DEM simulation", Physica A Stat. Mech. Appl, 668, 130604, 2025.
P. P. Singh and R. Ranganathan, "Superior impact resistance conferred by hierarchical nacre-inspired nanocomposites: A molecular dynamics study", Carbon, 233, 119885, 2025.
A. Rasyotra, A. Thakur, S. Shukla, R. Mandalia, R. Ranganathan and K. Jasuja, "Surfactant-Assisted Exfoliation of Tantalum Diboride (TaB2) for Electrochemical CO2 Reduction", ACS Sustainable Chemistry & Engineering, 2025.
P. K. Pandey, P. P. Singh, S. Khatua, R. Ranganathan and A. Mishra, A, "In Vitro and In-Silico Assessment of Gaussian Curvature-driven Internalization Kinetics of Nanoparticles", ACS Applied Materials & Interfaces, 17(1), 663, 2024.
G. R. Arumugam Kumar, K. Arora, M. Aggarwal, S. Swayamjyoti, P. P. Singh, K. K. Sahu and R. Ranganathan, "Structure–property predictions in metallic glasses: Insights from data-driven atomistic simulations", Journal of Materials Research, 1-33, 2024.
A. Rasyotra, A. Thakur, B. Gaykwad, R. Mandalia, R. Ranganathan and K. Jasuja, "Vacancy Rich TiB2 Nanosheets Promote Electrochemical Ammonia Synthesis", ACS Applied Materials & Interfaces, 16(19), 24473, 2024.
A. A. Deshmukh and R. Ranganathan, "Recent advances in modelling structure-property correlations in high-entropy alloys", Journal of Materials Science & Technology, 2024.
P. P. Singh and R. Ranganathan, "Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide–Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study", ACS omega, 9(8), 9063, 2024.
S. Lahkar and R. Ranganathan, "Competing mechanisms govern the thermal rectification behavior in semi-stochastic polycrystalline graphene with graded grain-size distribution", Carbon, 218, 118638, 2024.
P. P. Singh and R. Ranganathan, "Superior Protection Conferred by Multi-Layered Graphene–Polyethylene Nanocomposites under Shock Loading", ACS Applied Engineering Materials, 2(2), 286, 2023.
S. Chakraborty, D. Menon, V. S. A. Varri, M. Sahoo, R. Ranganathan, P. Zhang and S. K. Misra, "Does the doping strategy of ferrite nanoparticles create a correlation between reactivity and toxicity?", Environmental Science: Nano, 10(6), 1553, 2023.
A. Rasyotra, A. Thakur, R. Mandalia, R. Ranganathan and K. Jasuja, "Nitrogen adsorption via charge transfer on vacancies created during surfactant assisted exfoliation of TiB2", Nanoscale, 15(18), 8204, 2023.
P. P. Singh and R. Ranganathan, "Tensile and viscoelastic behavior in nacre-inspired nanocomposites: a coarse-grained molecular dynamics study", Nanomaterials, 12(19), 3333, 2022.
D. Menon and R. Ranganathan, "A generative approach to materials discovery, design, and optimization", ACS omega, 7(30), 25958, 2022.
K. Sasikumar, R. Ranganathan, S. Rokkam, T. Desai, R. Burnes and P. Cross, "Development of chemical kinetics models from atomistic reactive molecular dynamics simulations: application to iso-octane combustion and rubber ablative degradation", The Journal of Physical Chemistry A, 126(21), 3358, 2022.
S. Chakraborty, P. Prakash, J. Shah, C. Mayya, S. Singh, R. Ranganathan, V. Soppina, E. V. Jones and S. K. Misra, "CuO nanoparticles as copper-ion reservoirs for elesclomol-mediated intracellular oxidative stress: implications for anticancer therapies", ACS Applied Nano Materials 5, 1607, 2022.
R. Ranganathan, V. Kumar, A. L. Brayton, M. Kroger, G. C. Rutledge, “Atomistic modeling of plastic deformation in semicrystalline polyethylene: role of interphase topology, entanglements, and chain dynamics”, Macromolecules, 53 (12), 2020.
W. Peng, R. Ranganathan, P. Keblinski, P. Akcora, R. Ozisik, “Viscoelastic and dynamic properties of polymer grafted nanocomposites with high glass transition temperature graft chains”, Journal of Applied Physics, 126, 195102, 2019.
L. Chen, R. Batra, R. Ranganathan, G. Sotzing, Y. Cao, R. Ramprasad, “Electronic structure of polymer dielectrics: the role of chemical and morphological complexity”, Chem. Mater., 30, 7699, 2018.
R. Ranganathan, S. Rokkam, T. Desai, P. Keblinski, P Cross, and R Burnes, “Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study”, Carbon, 113, 87, 2017.
W. Peng, R. Ranganathan, P. Keblinski, R. Ozisik, “Viscoelastic and dynamic properties of well-mixed and phase separated binary polymer blends: A molecular dynamics simulation study”, Macromolecules, 50, 6293, 2017.
R. Ranganathan, R. Ozisik, P. Keblinski, “Viscoelastic damping in crystalline composites: A Molecular Dynamics study”, Composites Part B: Engineering, 93, 273, 2016.
R. Raghavan, K. C. Hari Kumar and B. S. Murty, “Analysis of phase formation in multi-component alloys.” J Alloy Compd, 544, 152, 2012.
K. M. Krishna, R. Raghavan, D. Srivastava, G. K. Dey, S. K. Sahoo and I. Samjadar, “Study of evolution of dislocation structure with the deformation in Zirconium alloys”, Trans. Indian Inst. Met., 64, 309, 2011.