Materials Research Lab
Materials 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:

  • 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* 
    ChemPhysChem2023, 24 (16), e202300104

  • Ammonium-based Protic Ionic Liquid Doped Nafion Membrane as Anhydrous Fuel Cell Electrolyte,

    A. P. Sunda* J. Mater. Chem. A2015, 3, 12905-12912.

Protic/Aprotic Ionic Liquid for Fuel Cells and Li-ion Batteries

  • Molecular Dynamics 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.

  • Thermal Phase Bahavior and Ion Hopping in 1,2,4-Triazolium Perfluorobutanesulfonate Protic Organic Ionic Plastic Crystals,
    A. Mondal, A. P. Sunda, and S. Balasubramanian* Phys. Chem. Chem. Phys.2016, 18, 2047-2053.

  • Atomistic Simulations of Ammonium-based Protic Ionic Liquids: Steric Effects on Structure, Low Frequency Vibrational Modes and Electrical Conductivity,
    A. P. Sunda*, A. Mondal, and S. Balasubramanian* Phys. Chem. Chem. Phys.2015, 17, 4625-4633.

  • Structure and Dynamics of Benzyl-NX3 (X=Me, Et) Trifluoromethanesulfonate Ionic Liquids,
    A. P. Sunda, V. M. Dhavale, K. Sreekumar and A. Venkatnathan* J. Phys. Chem. B2014, 118, 1831-1838.

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.  

 Research Project Funding  [Ongoing 72.14 Lakhs, Completed: 37 Lakhs]  

  1. 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
  2. SERB Core Research Grant [Approved, Jan 07, 2023] Ongoing
    Total Cost Rs. 32.14 Lakhs
    Equipment- HPC Cluster & UPS; Duration: 3 Years

  3. UGC Start-up Grant [Approved, June 17, 2022] Ongoing 
    Total Cost Rs. 10 Lakhs; 
    Duration: 2 Years
  4. Research Seed Money Award [July 2021 to March 2023] Completed
    Total Cost: Rs. 2 Lakhs

  5. 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

  6. 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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