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 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, Just Accepted DOI: 10.1002/cphc.202300104

• 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 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. B, 2014, 118, 1831-1838.

Research Facilities

• HPC Workstation (AIO)
  12 Core Machine - Nos 06 [Make: 02 Dell, 03 Hp and 01 Lenovo]  
   
• Softwares Package available: Gaussian 16 (Unix & Windows), Chem Draw Profession

Project Funding

1. SERB Core Research Grant [Approved, Jan 07, 2023] Ongoing
   Total Cost Rs 32.14 Lakhs
   Equipment- HPC Cluster & UPS
2. UGC Start-up Grant [Approved, June 17, 2022] Ongoing 
   Total Cost Rs 10 Lakhs 
    
3. Research Seed Money Award [July 2021 to March 2023] Ongoing 
   Total Cost: Rs. 2 Lakhs
    
4. 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
    
5. Rajat Jayanti Vigyan Sancharak Fellowship Project [CO/S/TR/F09/2012]:
   Total Cost and Duration: INR 2,29,000/- for one year (2013; Completed)