Battery Electrolytes Simulations
Peptide Simulations
Theoretical Chemistry Research Lab
Broad Research Area: Physical and Materials Chemistry
Research Interest:
- Design & Development of Composite Polymer Electrolyte Membranes for High Temperature PEM Fuel Cells.
- Dynamics of Molecular Transport in Protic Ionic Liquids: Mechanism and Structural Correlations.
Molecular Dynamics (MD) Packages:
- LAMMPS
- GROMACS
- CP2K
- Gaussian 16 (Dept Site Lisc. & Single User Perpetual Lisc.)
Molecular Dynamics Simulations of Composite/Block Polymer Membranes
In the past decade, Protic Ionic Liquids (PILs) have spurred interest in them for their potential use in fuel cells batteries, and super-capacitors, dye-sensitized solar cells etc. Recently, the use of PIL as a dopant lead to a remarkable enhancement in electrochemical properties of PIL doped polymer composite membrane materials. A molecular probing of PIL doped composite membrane can provide new physical insights to develop more efficient anhydrous electrolytes for emerging energy technologies (fuel cells, batteries, and super-capacitors etc.)
Atomistic Simulations of Hydrated Sulfonated Polybenzophenone Block Copolymer Membranes
A. P. Sunda*, Soni Singh, Sonia Yadav, Raman K Singh* ChemPhysChem, 2023, 24 (16), e202300104
Ammonium-based Protic Ionic Liquid Doped Nafion Membrane as Anhydrous Fuel Cell Electrolyte
A. P. Sunda* J. Mater. Chem. A, 2015, 3, 12905-12912.
Protic/Aprotic Ionic Liquid for Fuel Cells and Li-ion Batteries
Molecular Dynamics Simulations of Betaine-Based Ionic Liquids: A Comparative Study of Scaled Versus Full Charge Model
S. Yadav and A. P. Sunda* ChemPhysChem, 2025
Molecular insights into binary ionic melts of protic ionic liquid 1,2,4-triazolium methanesulfonate and methanesulfonic acid electrolyte
S. Dagar, S. Liu, J. Luo,* A. P. Sunda*
J. Phys. Chem. B., 2025, 129, 1, 338–347.
MD Simulations of Ammonium/ Phosphonium-based Protic Ionic Liquids: Influence of Alkyl to Aryl Group
A. Mondal* and A. P. Sunda* Phys. Chem. Chem. Phys., 2018, 20, 19268-19275.
Research Facilities
- HPC Cluster [2U Serrver: Intel 16 Processor]
- HPC Workstation (AIO)
12 Core AIO Machine - Nos 06 [Make: 02 Dell, 03 Hp and 01 Lenovo]
- Softwares Package available:
- A. Gaussian 16
- Unix - Intel site lic.
- Windows 32 bit Single Usr Academic Lic.
- PerkinElmer ChemDraw Professional Academic Lic.
- A. Gaussian 16
Research Project Funding [Ongoing 62.14 Lakhs, Completed: 47 Lakhs]
- R&D Grant by Haryana State HSCSIT under DST Haryana [Approved, Dec 26, 2023] Ongoing
Title: Volatile Organic Compounds in Ambient Air: Source Apportionment and DFT/Quantum Analysis for NCR Region
Total Cost: Rs. 30 Lakhs (Role: CO-PI); Duration: 3 Years
- SERB Core Research Grant [Approved, Jan 07, 2023] Ongoing
Total Cost Rs. 32.14 Lakhs
Equipment- HPC Cluster & UPS; Duration: 3 Years
- UGC Start-up Grant [Approved, June 17, 2022] Completed
Total Cost Rs. 10 Lakhs; Duration: 2 Years
- Research Seed Money Award [July 2021 to March 2023] Completed
Total Cost: Rs. 2 Lakhs
- DST INSPIRE Project [IFA'14 - MS-31] - Completed
Ab initio Molecular Dynamics simulation of Ionic Liquid doped Polymer Electrolyte Membranes and Platinum Electrode Interface
Total Cost and Duration: INR 35,00,000/- @7.0 Lakh p. a. for five years (March 2015 - Feb 2020; Completed)
2nd Year Project Review Grading by DST: "Very Good"
Date of Review: Jan 16-17, 2017 @KIIT-Bhubhaneswer
- Rajat Jayanti Vigyan Sancharak Fellowship Project [CO/S/TR/F09/2012]
Total Cost and Duration: INR 2,29,000/- for one year (2013; Completed)
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