Softwares: Gromacs, CP2K, Gaussian 16 and LAMMPS, VMD, Packmol, Molden etc.
Google Scholar Profile: Link
ORCID: https://orcid.org/0000-0001-9186-1970
Atomistic Simulations of Side-Chain Architecture and Head-Group Chemistry in Tailored Perfluorinated Anion-Exchange Membranes
P. Sharma, A. P. Sunda*
ACS. Appl. Polym. Mater., 2026, xx, xx-xx
https://doi.org/10.1021/acsapm.6c02174
Classical molecular dynamics simulations were performed on AEMs at 300 and 353 K to examine the impact of targeted chemical modifications on microphase separation, hydration morphology, and hydroxide-ion transport. The cluster lifetime, residence time of the hydrated structure around hydroxyl ions, and Onsager coefficients demonstrate that subtle variations in pendant-chain architecture and headgroup chemistry significantly influence membrane morphology and hydroxide conductivity.
Heteroatom-rich activated carbon nanofibre cathode in aqueous acetate-based electrolyte enables enhanced performance of Zn-ion hybrid supercapacitors
H. Gupta, S. Dagar, M. Hariram, R. Dev, P. Sharma, M. Kumar, A. P. Sunda*, D. Sarkar*
J. Energy Storage, 2025, 137, 1, 118681
https://doi.org/10.1016/j.est.2025.118681
Aqueous zinc-ion hybrid supercapacitors (ZIHSCs) are favoured as potential energy storage technologies for their stability, safety, and high energy/power densities. However, it is essential to redesign carbon-based cathodes to further augment ZIHSC’s performance.
Atomistic insights into structure–morphology relationships in hydrated poly(benzimidazolium) and poly(bis-arylimidazolium) ionene membranes
S. Dagar, A. P. Sunda*
Mol. Syst. Des. Eng., 2026, 11, 255-268
https://doi.org/10.1039/D5ME00224A
Anion exchange membranes (AEMs) represent a rapidly emerging field due to their ability to facilitate efficient hydroxide (OH−) ion transport, offering a more environmentally friendly alternative to traditional proton exchange membranes (PEMs). One of the key factors influencing AEM performance is the choice of membrane material and functional groups.
Molecular Insights into Binary Ionic Melts of Protic Ionic Liquid 1,2,4-Triazolium Methanesulfonate and Methanesulfonic Acid Electrolytes
S. Dagar, S. Liu, J. Luo*, A. P. Sunda*
J. Phys. Chem. B 2025, 129, 1, 338–347
https://doi.org/10.1021/acs.jpcb.4c05867
Binary ionic melts formed by a protic ionic liquid (PIL) 1,2,4-triazolium methanesulfonate ([TAZ][MS]) dissolved in methanesulfonic acid are studied as non-stoichiometric electrolytes. The composition-driven structure–property relationship of methanesulfonic acid is explored at varying molar fraction ratios from 0/100 to 10/90, 20/80, and 30/70 by the addition of 1,2,4-triazolium methanesulfonate [TAZ][MS] IL.
Molecular Insights of Hydrated Perfluoro Quaternary Ammonium Anion-Exchange Membranes: Ionomer Structure and Hydroxide Ion Transport
P. Sharma, A. P. Sunda*
ACS Appl. Polym. Mater. 2025, 7, 3, 1886–1895
https://doi.org/10.1021/acsapm.4c03696
Perfluoro membranes are recognized electrolytes for fuel cell applications due to their outstanding electrochemical properties. Perfluoro membrane precursors are used to synthesize anion-exchange membranes with certain modifications. Quaternary ammonium-modified perfluoro membranes successfully demonstrated their suitability and performance for prolonged fuel cell operation.
Molecular analysis of vibrational and structural characteristics in bi-thiazole derivatives
Dagar et al. Discover Chemistry, 2026, 3, 1
https://rdcu.be/eXnIZ
Thiazole and bi-thiazole-based compounds’ vital role in broad-spectrum biologicalactivities attracts immeasurable research interest to investigate their molecularcharacteristics. This work aims to explore the molecular insights of bi-thiazolecompound ethyl 2’-(4-methoxyphenyl)-4’-methyl-2-phenyl-[4,5’-bithizole]-5-carboxylate (EMPB) and its methyl, methoxy and chloro derivatives such as EMTB,EMB, ECMB. B3LYP hybrid functional at the 6-31+G(d,p) basis set level theoryimplemented to get molecular geometry features, charge density distributionand insights into physicochemical properties.
SPONSORED/RESEARCH PROJECTS
- HSCSIT Research Grant: HSCSIT/R&D/2026/1604 (Ongoing)
Project Title: Antisolvent-Engineered Zn-Ion Electrolytes for ........ Clean Energy Vision
Grant: INR 25,00,000/-
Awarded by: HSCSIT Haryana, Govt of Haryana
Duration: 3 years (June 2026 onwards)
- SERB Core Research Grant: F. CRG/2022/001938 (Completed)
Project Title: Microphase Separation .... Membrane Fuel Cell Applications
Grant: INR 32,14,464/-
Awarded by: SERB (Now ANRF) New Delhi, Govt of India
Duration: 3-Years w.e.f. Jan 7, 2023
- UGC BSR Start-up Grant: F. 30/589-2021 (Completed)
Project Title: Polymeric Form of Ionic Liquids
Grant: INR 10,00,000/-
Awarded by: University Grants Commission
Duration: 2-Years w.e.f. June 17, 2022
- Research Seed Money Award (Completed)
Project Title: Polymer Composite of ionic Liquids
Grant: INR 2,00,000/-
Awarded by: J. C. Bose University of Science and Technology, YMCA
Duration: July 2021 to March 2023 (2-Years)
- DST INSPIRE Faculty Research Grant: DST/INSPIRE/04/2014/015731 [IFA14-MS31] (Completed)
Project Title: Ab Initio Molecular Dynamics simulation of Ionic Liquid doped Polymer Electrolyte Membranes and Platinum
Electrode Interface
Awarded by: Department of Science and Technology, Delhi
Duration: March 2015 to March 2020 (5-Years)
Grant: INR 35,00,000/-
2nd Year Review Grading: Very Good
- Rajat Jayanti Vigyan Sancharak Fellowship: CO/S/TR/F09/2012 (Completed)
Project Title: Molecular Modeling in Design and Development of Novel Materials for Renewable Energy
Awarded by: National Council of Science & Technology, DST, New-Delhi.
Duration: Jan 2013 to Dec 2013 (1-Year)
Grant: INR 2,29,000/-
Host Institute: Indian Institute of Science Education and Research (IISER), Pune