Unified Multiscale and Explainable Machine Learning Framework for Wear-Regime Transitions in MWCNT and Nanoclay-Reinforced Sustainable Bio-Based Epoxy Composites Manjodh Kaur, Pavan Hiremath, Dundesh S. Chiniwar, Bhagyajyothi Rao, Krishnamurthy D. Ambiger, H. S. Arunkumar, P. Krishnananda Rao, Muralidhar Nagarajaiah Journal of Composites Science, 2026 This study develops a unified multiscale–machine learning framework to interpret and predict thermo-mechanical wear regime transitions in MWCNT- and nanoclay-reinforced bio-based epoxy composites. A physics-informed master wear formulation integrating real contact mechanics, geometry-dependent shear transfer, interfacial adhesion energetics, and fracture-controlled matrix detachment was combined with interpretable machine learning analytics on a unified tribological dataset. In the CNT system, increasing loading from 0.1 to 0.4 wt.% enhanced interfacial adhesion energy density from 0.00813 to 0.01906 J/m2, resulting in a monotonic reduction in the wear rate from 0.00918 to 0.00613 mm3/N·m (~33% reduction). In contrast, nanoclay exhibited an optimum behavior, with a minimum wear at 0.25 wt.% (0.000093 mm3/N·m; 7.9% reduction vs. neat clay baseline), followed by deterioration at a higher loading due to dispersion loss. The unified probabilistic regime classification of low-wear conditions (k < 0.007 mm3/N·m) achieved an ROC − AUC = 0.9256 and balanced accuracy = 94.3%, with thermo-mechanical severity identified as the dominant regime-switching driver. Reinforcement identity significantly modulated regime stability, confirming distinct shear transfer (Carbon Nano Tubes(CNT)) and confinement/tribofilm (clay) mechanisms within a common mathematical framework. By enabling the durability-oriented design of bio-based tribological systems and extending component service life through predictive stability mapping, this work contributes to resource-efficient materials engineering and reduced lifecycle waste, supporting Sustainable Development Goals SDG 9 (Industry, Innovation and Infrastructure), SDG 12 (Responsible Consumption and Production), and SDG 13 (Climate Action).
Comparing Intrinsic Catalytic Activity and Practical Performance of Ni- and Pt-Based Alkaline Anion Exchange Membrane Water Electrolyzer Cathodes Advay Shirwalkar, Manjodh Kaur, Sichen Zhong, Max Pupucevski, Keda Hu, Yushan Yan, Judith Lattimer, James McKone ACS Energy Letters, 2025 The stringent cost and performance requirements of renewable hydrogen production systems dictate that electrolyzers benefit from the use of nonprecious catalysts only if they deliver the same level of activity and durability as their precious metal counterparts. Here we report on recent work to understand interrelationships between the intrinsic activity of Ni- and Pt-based electrolyzer cathode catalysts and their performance in zero-gap alkaline water electrolyzer assemblies. Our results suggest that nanoparticulate Ni-Mo exhibits HER activity that is roughly 10-fold lower than Pt-Ru on the basis of turnover frequency under low (≤100 mV) polarization conditions. We further found that the HER activity of Ni-Mo/C cathodes is inhibited by aryl piperidinium anion-exchange ionomers bearing bicarbonate counter-anions. After addressing this poisoning effect, we produced electrolyzer assemblies based on Ni-Mo/C cathodes that delivered indistinguishable current density vs cell potential relationships compared to otherwise identical assemblies with Pt-Ru cathodes. This result indicates that the contribution of the cathode to the total cell polarization is small, even for the less active Ni-Mo/C catalyst, and further implies that Pt-based cathodes can indeed be replaced by nonprecious alternatives with no loss in performance.
Reversible alkaline hydrogen evolution and oxidation reactions using Ni-Mo catalysts supported on carbon Rituja B. Patil, Manjodh Kaur, Stephen D. House, Lance Kavalsky, Keda Hu, Shirley Zhong, Dilip Krishnamurthy, Venkatasubramanian Viswanathan, Judith Yang, Yushan Yan, Judith Lattimer, James R. McKone Energy Advances, 2023 Carbon-supported Ni–Mo composites catalyze alkaline hydrogen evolution and oxidation with negligible onset overpotential. Electrolyzers using Ni–Mo cathodes perform comparably to Pt–Ru cathodes, but oxidative instability limits fuel cell operation.
Nanocomposites of 1D MoS2with Polymer-Functionalized Nanotubes of Carbon and Borocarbonitride, and Their HER Activity Devesh Chandra Binwal, K. Pramoda, Alla Zak, Manjodh Kaur, Pallellappa Chithaiah, C. N. R. Rao ACS Applied Energy Materials, 2021 Nanocomposites formed by carboxyl-functionalized MoS2 nanotubes with poly(diallyldimethylammonium chloride) (PDDA, described as P)-modified single-walled carbon nanotubes (SWCNT) and borocarbonitride nanotubes (BCNNT) have been prepared by a solution-phase flocculation of 1D nanotubes. The nanocomposites show higher photocatalytic and electrocatalytic HER activities compare to the individual constituents, where the H2 yield improves with the MoS2 nanotube proportion. The maximum H2 evolution rate achieved is 7475 μmol g–1 h–1 in the nanocomposite of MoS2–P.SWCNT with a MoS2–P.SWCNT proportion of 3:1, whereas the corresponding physical mixture exhibits only 3112 μmol g–1 h–1. The MoS2–P.SWCNT (3:1) nanocomposite also shows superior electrocatalytic H2 evolution with an onset potential of 80 mV (vs RHE). The MoS2–P.BCNNT composite exhibits a somewhat lower H2 evolution rate. Electrostatic stacking of 1D MoS2 nanotubes with SWCNT/BCNNT appears to be a valuable strategy for HER and related catalytic reactions.
HER activity of nanosheets of 2D solid solutions of MoSe2 with MoS2 and MoTe2 Devesh Chandra Binwal, Manjodh Kaur, K Pramoda, C N R Rao Bulletin of Materials Science, 2020 MoS x Se (2− x ) and MoSe x Te (2− x ) solid solutions with various S:Se and Se:Te ratios have been prepared by high temperature solid-state reactions, and thinned down to few-layers by Li-intercalation followed by exfoliation. Photocatalytic as well as electrocatalytic hydrogen evolution reaction (HER) activity of exfoliated MoS x Se (2− x ) /MoSe x Te (2− x ) 2D nanosheets have been studied. It is found that Se-rich compositions exhibit good HER activity. The MoS 0.5 Se 1.5 nanosheets show high photocatalytic HER activity yielding 29.6 mmol h −1 g −1 of H 2 , while MoS 1.0 Se 1.0 displays good electrocatalytic activity with an onset potential of −0.220 V. Amongst MoSe x Te (2− x ) solid solutions, MoSe 1.8 Te 0.2 shows relatively high photocatalytic HER activity (5.0 mmol h −1 g −1 ), while MoSe 1.0 Te 1.0 exhibits a low onset potential (−0.190 V vs . RHE).
Enhanced visible-light-assisted photocatalytic hydrogen generation by MoS2/g-C3N4 nanocomposites C.M. Nagaraja, Manjodh Kaur, Suman Dhingra International Journal of Hydrogen Energy, 2020 A facile, one-pot, solvothermal synthesis of MoS2 microflowers (S1) and the heterostructures MoS2/g-C3N4 with varying ratios of 1:1 (S2), 1:2 (S3) and 1:3 (S4) exhibiting enhanced visible-light-assisted H2 generation by water splitting has been reported. The compounds were thoroughly characterized by PXRD, FESEM, HRTEM, EDS, UV–vis and XPS techniques. FESEM and HRTEM analyses showed the presence of microflowers composed of nano-sized petals in case of pure MoS2 (S1), while the MoS2 microflowers covered with g-C3N4 nanosheets in case of MoS2/g-C3N4 heterostructure, S4. XPS analysis of S2 showed the presence of 2H phase of MoS2 with g-C3N4. The Eosin-Y/dye-sensitized visible-light-assisted photocatalytic investigation of the samples in the absence of any noble metal co-catalyst revealed very good water splitting activity of MoS2/g-C3N4 heterostructure, S2 with hydrogen generation rate of 1787 μmol h−1g−1 which is about 6 and 40 times higher than pure MoS2 and g-C3N4 respectively. The relatively higher catalytic activity of the heterostructure, S2 has been ascribed to the efficient spatial separation of photo-induced charge carriers owing to the synergistic interaction between MoS2 and g-C3N4. A possible mechanism for the Eosin-Y-sensitized photocatalytic H2 generation activity of MoS2/g-C3N4 heterostructures has also been presented. The enhanced activity of S2 was further supported by fluorescence measurements. Thus, the present study highlights the importance of non-noble metal based MoS2/g-C3N4 heterojunction photocatalysts for efficient visible-light-driven H2 production from water splitting.
Supramolecularly Bonded Layered Heterostructures Exhibiting HER Activity Manjodh Kaur, Navin Kumar Singh, Uttam Gupta, Aritra Sarkar, Subi J. George, C. N. R. Rao Chemistry an Asian Journal, 2019 van der Waals heterostructures formed by 2D materials have attracted much attention in the last few years. Recently, 2D nanosheets linked by covalent bonds have been found to exhibit novel properties. In the present study we have investigated supramolecular layered heterostructures formed by nanosheets of MoS2 with BC7 N, g-C3 N4 and graphene. These materials have been synthesized via a non-covalent host-guest synthetic design using cucurbit[8]uril (CB[8]) hosts. In addition to offering reversible disassembly, these heterostructures show good visible-light-driven hydrogen evolution reaction (HER) activity as well as reasonable gas adsorption and other properties.
Supramolecular Hybrids of MoS2 and Graphene Nanosheets with Organic Chromophores for Optoelectronic Applications Manjodh Kaur, Navin Kumar Singh, Aritra Sarkar, Subi J. George, C. N. R. Rao ACS Applied Nano Materials, 2018 A novel supramolecular strategy based on host–guest chemistry has been proposed for the noncovalent functionalization of MoS2 nanosheets with organic chromophores. Stable ternary complexes are formed between benzyl imidazole functionalized MoS2 and chromophores in the presence of cucurbit[8]uril host, resulting in noncovalent anchoring of donor and acceptor chromophores on the surface. On the other hand, in the case of graphene, we observe π–π stacking resulting in the face-on organization of chromophore on the surface. The MoS2 and graphene hybrids have been characterized by various spectroscopic techniques. The present design opens up new possibilities for the noncovalent functionalization of transition metal dichalcogenides even in the absence of delocalized π-electrons which are essential to alter their optoelectronic properties. In addition, these novel supramolecular hybrid materials with strong electronic communication between noncovalently anchored chromophores and the 2D nanosheets may find appli...
Data-Driven Materials Science Using Machine Learning and Computational Modeling NN M. Kaur, P. Randhawa, J. Jaiswal, D. Dubal, R. N. Bulakhe, D. Balakrishnan Computers, Materials & Continua, 10.32604/cmc.2026.079503 , 2026 2026
Unified Multiscale and Explainable Machine Learning Framework for Wear-Regime Transitions in MWCNT and Nanoclay-Reinforced Sustainable Bio-Based Epoxy Composites M Kaur, P Hiremath, DS Chiniwar, B Rao, KD Ambiger, HS Arunkumar, ... Journal of Composites Science 10 (4), 186 , 2026 2026 Citations: 1
Comparing Intrinsic Catalytic Activity and Practical Performance of Ni-and Pt-Based Alkaline Anion Exchange Membrane Water Electrolyzer Cathodes A Shirwalkar, M Kaur, S Zhong, M Pupucevski, K Hu, Y Yan, J Lattimer, ... ACS Energy Letters 10 (4), 1779-1785 , 2025 2025 Citations: 13
Ni–Mo Composites Deliver Performance Parity with Pt–Ru in Anion Exchange Membrane Water Electrolyzer Cathodes A Shirwalkar, M Kaur, S Zhong, M Pupucevski, K Hu, Y Yan, J Lattimer, ... ChemRxiv 2024 (1113) , 2024 2024 Citations: 1
On the Oxidative Reactivity of Nickel—Molybdenum Composite and Its Effect Towards Hydrogen Evolution A Shirwalkar, M Kaur, JR McKone 2024 AIChE Annual Meeting , 2024 2024
Understanding the Degradation Mechanism for NiMo Composite and Effect of Ionomer on the Activity Towards HER AN Shirwalkar, M Kaur, R Patil, S Zhong, J Lattimer, J McKone Electrochemical Society Meeting Abstracts 245, 1819-1819 , 2024 2024
Reversible alkaline hydrogen evolution and oxidation reactions using Ni–Mo catalysts supported on carbon RB Patil, M Kaur, SD House, L Kavalsky, K Hu, S Zhong, D Krishnamurthy, ... Energy Advances 2 (9), 1500-1511 , 2023 2023 Citations: 10
Exploring the Impact of Ionomer Composition and Loading on the Activity of Nonprecious Hydrogen Evolving Electrocatalysts M Kaur, JR McKone 2022 AIChE Annual Meeting , 2022 2022
Intensifying Thermocatalytic Methanol Synthesis Using Electrochemical H 2 Activation S Roenigk, E Miu, M Kaur, JR McKone 2022 AIChE Annual Meeting , 2022 2022
PGM-Free AEM Electrolyzer Cell Development for Solar Power Integration S Zhong, J Lattimer, DJ Strasser, J McKone, M Kaur, K Hu, Y Yan Electrochemical Society Meeting Abstracts 242, 1688-1688 , 2022 2022
Nanocomposites of 1D MoS 2 with Polymer-Functionalized Nanotubes of Carbon and Borocarbonitride, and Their HER Activity DC Binwal, K Pramoda, A Zak, M Kaur, P Chithaiah, CNR Rao ACS Applied Energy Materials 4 (3), 2339-2347 , 2021 2021 Citations: 30
HER activity of nanosheets of 2D solid solutions of MoSe 2 with MoS 2 and MoTe 2 DC Binwal, M Kaur, K Pramoda, CNR Rao Bulletin of Materials Science 43 (1), 313 , 2020 2020 Citations: 11
Enhanced visible-light-assisted photocatalytic hydrogen generation by MoS2/g-C3N4 nanocomposites CM Nagaraja, M Kaur, S Dhingra International Journal of Hydrogen Energy 45 (15), 8497-8506 , 2020 2020 Citations: 52
Layered Nanocomposites of Polymer-Functionalized Reduced Graphene Oxide and Borocarbonitride with MoS 2 and MoSe 2 and Their Hydrogen Evolution … K Pramoda, S Servottam, M Kaur, CNR Rao ACS Applied Nano Materials 3 (2), 1792-1799 , 2020 2020 Citations: 46
Photoelectrochemical OER activity by employing BiVO 4 with manganese oxide co-catalysts M Kaur, M Chhetri, CNR Rao Physical Chemistry Chemical Physics 22 (2), 811-817 , 2020 2020 Citations: 28
Supramolecularly Bonded Layered Heterostructures Exhibiting HER Activity M Kaur, NK Singh, U Gupta, A Sarkar, SJ George, CNR Rao Chemistry–An Asian Journal 14 (9), 1523-1529 , 2019 2019 Citations: 6
Supramolecular Hybrids of MoS 2 and Graphene Nanosheets with Organic Chromophores for Optoelectronic Applications M Kaur, NK Singh, A Sarkar, SJ George, CNR Rao ACS Applied Nano Materials 1 (9), 5101-5107 , 2018 2018 Citations: 14
Syntheses of metal sulfide nanocrystals and their photocatalytic investigation M Kaur 2017
Template-Free Synthesis of Zn 1– x Cd x S Nanocrystals with Tunable Band Structure for Efficient Water Splitting and Reduction of Nitroaromatics in Water M Kaur, CM Nagaraja ACS Sustainable Chemistry & Engineering 5 (5), 4293-4303 , 2017 2017 Citations: 70
Syntheses of Zn1-xCdxS nanocrystals with tunable band structure for efficient reduction of nitroaromatics in water M Kaur ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253 , 2017 2017
MOST CITED SCHOLAR PUBLICATIONS
Template-Free Synthesis of Zn 1– x Cd x S Nanocrystals with Tunable Band Structure for Efficient Water Splitting and Reduction of Nitroaromatics in Water M Kaur, CM Nagaraja ACS Sustainable Chemistry & Engineering 5 (5), 4293-4303 , 2017 2017 Citations: 70
Enhanced visible-light-assisted photocatalytic hydrogen generation by MoS2/g-C3N4 nanocomposites CM Nagaraja, M Kaur, S Dhingra International Journal of Hydrogen Energy 45 (15), 8497-8506 , 2020 2020 Citations: 52
Nanocomposites of 2D-MoS 2 nanosheets with the metal–organic framework, ZIF-8 K Pramoda, M Kaur, U Gupta, CNR Rao Dalton Transactions 45 (35), 13810-13816 , 2016 2016 Citations: 47
Layered Nanocomposites of Polymer-Functionalized Reduced Graphene Oxide and Borocarbonitride with MoS 2 and MoSe 2 and Their Hydrogen Evolution … K Pramoda, S Servottam, M Kaur, CNR Rao ACS Applied Nano Materials 3 (2), 1792-1799 , 2020 2020 Citations: 46
One-pot, template-free syntheses of spherical ZnS nanocrystals using a new S 2− source and their photocatalytic study M Kaur, NK Gupta, CM Nagaraja CrystEngComm 17 (11), 2359-2367 , 2015 2015 Citations: 34
Nanocomposites of 1D MoS 2 with Polymer-Functionalized Nanotubes of Carbon and Borocarbonitride, and Their HER Activity DC Binwal, K Pramoda, A Zak, M Kaur, P Chithaiah, CNR Rao ACS Applied Energy Materials 4 (3), 2339-2347 , 2021 2021 Citations: 30
Photoelectrochemical OER activity by employing BiVO 4 with manganese oxide co-catalysts M Kaur, M Chhetri, CNR Rao Physical Chemistry Chemical Physics 22 (2), 811-817 , 2020 2020 Citations: 28
Template-free synthesis of ZnS nanocrystals with a new sulfur source and their photocatalytic study M Kaur, CM Nagaraja Materials Letters 154, 90-93 , 2015 2015 Citations: 25
Template-free syntheses of CdS microspheres composed of ultrasmall nanocrystals and their photocatalytic study M Kaur, CM Nagaraja RSC Advances 4 (35), 18257-18263 , 2014 2014 Citations: 25
Green Synthesis of a Microporous, Partially Fluorinated ZnII Paddlewheel Metal–Organic Framework: H2/CO2 Adsorption Behavior and Solid‐State Conversion to a ZnO–C Nanocomposite SS Dhankhar, M Kaur, CM Nagaraja European Journal of Inorganic Chemistry 2015 (34), 5669-5676 , 2015 2015 Citations: 24
Template-free synthesis of CdS microspheres composed of nanocrystals with a new sulfur source CM Nagaraja, M Kaur Materials Letters 111, 230-233 , 2013 2013 Citations: 19
Supramolecular Hybrids of MoS 2 and Graphene Nanosheets with Organic Chromophores for Optoelectronic Applications M Kaur, NK Singh, A Sarkar, SJ George, CNR Rao ACS Applied Nano Materials 1 (9), 5101-5107 , 2018 2018 Citations: 14
Comparing Intrinsic Catalytic Activity and Practical Performance of Ni-and Pt-Based Alkaline Anion Exchange Membrane Water Electrolyzer Cathodes A Shirwalkar, M Kaur, S Zhong, M Pupucevski, K Hu, Y Yan, J Lattimer, ... ACS Energy Letters 10 (4), 1779-1785 , 2025 2025 Citations: 13
HER activity of nanosheets of 2D solid solutions of MoSe 2 with MoS 2 and MoTe 2 DC Binwal, M Kaur, K Pramoda, CNR Rao Bulletin of Materials Science 43 (1), 313 , 2020 2020 Citations: 11
Reversible alkaline hydrogen evolution and oxidation reactions using Ni–Mo catalysts supported on carbon RB Patil, M Kaur, SD House, L Kavalsky, K Hu, S Zhong, D Krishnamurthy, ... Energy Advances 2 (9), 1500-1511 , 2023 2023 Citations: 10
Template-free syntheses of hierarchical PbS microstructures using a new sulphur source and their time-dependent morphological evolution and photocatalytic properties M Kaur, CM Nagaraja RSC Advances 6 (62), 56790-56799 , 2016 2016 Citations: 8
Supramolecularly Bonded Layered Heterostructures Exhibiting HER Activity M Kaur, NK Singh, U Gupta, A Sarkar, SJ George, CNR Rao Chemistry–An Asian Journal 14 (9), 1523-1529 , 2019 2019 Citations: 6
Unified Multiscale and Explainable Machine Learning Framework for Wear-Regime Transitions in MWCNT and Nanoclay-Reinforced Sustainable Bio-Based Epoxy Composites M Kaur, P Hiremath, DS Chiniwar, B Rao, KD Ambiger, HS Arunkumar, ... Journal of Composites Science 10 (4), 186 , 2026 2026 Citations: 1
Ni–Mo Composites Deliver Performance Parity with Pt–Ru in Anion Exchange Membrane Water Electrolyzer Cathodes A Shirwalkar, M Kaur, S Zhong, M Pupucevski, K Hu, Y Yan, J Lattimer, ... ChemRxiv 2024 (1113) , 2024 2024 Citations: 1
Data-Driven Materials Science Using Machine Learning and Computational Modeling NN M. Kaur, P. Randhawa, J. Jaiswal, D. Dubal, R. N. Bulakhe, D. Balakrishnan Computers, Materials & Continua, 10.32604/cmc.2026.079503 , 2026 2026
