Molecular Dynamics Simulations of Betaine-based Ionic Liquids: A comparative study of Scaled versus Full Charge Model

Sonia Yadav and Anurag Prakash Sunda*

The Front Cover shows how molecular dynamics simulations reveal the influence of partial atomic charges on transport properties in betaine-based biocompatible ionic liquids, and spatial density maps illustrate the significance of the quaternary ammonium head and ester group in the tail of [C4BET] cations for the anion distribution. More information can be found in the Research Article by S. Yadav and A. P. Sunda (DOI: 10.1002/cphc.202500139)

Heteroatom-rich activated carbon nanofibre cathode in aqueous acetate-based electrolyte enables enhanced performance of Zn-ion hybrid supercapacitors

Gupta et al., J. Energy Storage, 2025, 137, 118681.

Highlights

Cotton-waste derived N & S rich activated carbon nanofibres as cathode for ZIHSCs.
Performance comparison in aqueous zinc acetate and zinc sulphate electrolytes.
Structure-dynamics property connection using molecular dynamics simulations.

EXPLORE

List of Publications:

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, 118681. [https://doi.org/10.1016/j.est.2025.118681]
Nanohexagonal NiCeO₂ for Al-Air Batteries: A Combined Experimental and DFT Study of ORR Activity
S. T. Dharmalingam, P. Sharma, A. P. Sunda, M. Minakshi,* and R. Sivasubramanian*
ChemElectroChem, 2025, e202500274. [https://doi.org/10.1002/celc.202500274]
Effect of Anion in Zn-Based Aqueous Electrolyte on Electrochemical Performance of Prussian Blue Analogue
A. Sethi, C. Rajeev, A. U. Kumar, P. Sharma, A. P. Sunda* and V. M. Dhavale*
Batteries & Supercaps, 2025, e202500488 [10.1002/batt.202500488]
Tailoring Ionic Liquid Properties via Amino Acid Anions: Structural Influence of Isoleucine, Methionine, and Serine Anions
S. Yadav and A. P. Sunda*
Phys. Chem. Chem. Phys., 2025, 27, 18586-18594. [10.1039/D5CP01985K]
Micelle-Assisted Electrodeposition of γ-MnO2 on Lead Anodes: Structural and Electrochemical Insights
M. Minakshi,* R. Aughterson, P. Sharma, A. P. Sunda, K. Ariga, and L. K. Shrestha
ChemNanoMat, 2025, 11(10), e202500270. [10.1002/cnma.202500270]
Front Cover: Molecular Dynamics Simulations of Betaine‐Based Ionic Liquids: A Comparative Study of Scaled Versus Full Charge Model (ChemPhysChem 15/2025)
S. Yadav and A. P. Sunda*
ChemPhysChem, 2025 [10.1002/cphc.70060]
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, 26 (15), e202500139. [DOI: 10.1002/cphc.202500139]
Featured on the Journal Cover - click here
Molecular Insights of Hydrated Perfluoro Quaternary Ammonium Anion Exchange Membranes: Ionomer Structure and Hydroxide Ion-transport
P. Sharma and A. P. Sunda*
ACS Appl. Polym. Mater., 2025, 7 (3), 1886-1895.
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,* and A. P. Sunda*
J. Phys. Chem. B., 2025, 129, 1, 338–347.
The Future of Membrane Technology: Perspectives of Advanced Membrane Technology,
A. P. Sunda*
J. C. Bose J. Engineering, Technology and Sciences (JCBJETS), 2025, 1 (1), 1-14.
Assessing the Impact of Antisolvent-Regulated ZnCl2 Water-in-Salt Electrolyte on Solvation Structure: A Multiscale Computational Validation for Aqueous Zn-ion Battery Application
A. Sethi, C. Rajeev, A. U. Kumar, P. Sharma, A. P. Sunda* and V. M. Dhavale*
J. Mater. Chem. A, 2024, 12, 23049-23058.
Hydoxide Ion Conduction through Viologen-based Covalent Organic Frameworks (vCOFs): An Approach towards the Advancement
P. Jhariat, Anil K. U, A. Warrier, A. P. Sunda, S. Das, S. Sarfudeen, V. M. Dhavale, and T. Panda*
ACS Applied Materials & Interfaces, 2024, 16 (18), 23387-23395. ISSN: 1944-8244
Molecular Insights of Cu/Zn metal response to the Amyloid β-peptide (1-42)
A. P. Sunda* and Anuj K. Sharma*
ACS Physical Chemistry Au, 2024, 4 (1), 57-66. ISSN: 2694-2445
Atomistic Simulations of Hydrated Sulfonated Polybenzophenone Block Copolymer Membranes
A. P. Sunda*, Soni Singh, Sonia Yadav, and Raman K Singh*
ChemPhysChem, 2023, 24 (16), e202300104. ISSN:1439-4235
Selenium coordinated palladium(II) trans-dichloride molecular rotor as catalyst for site selective annulation of 2‐arylimidazo[1,2‐a]pyridines
H. Joshi, N. Meena, S. Sharma, R. Bhatt, V. N. Shinde, A. P. Sunda, N Bhuvanesh and A. Kumar
Chem. Commun., 2020, 56, 10223-26. ISSN:1359-7345
Molecular Dynamics Simulations of Ammonium/Phosphonium-based Protic Ionic Liquids: Influence of Alkyl to Aryl Group
A. Mondal* and A. P. Sunda*
P hys. Chem. Chem. Phys., 2018, 20, 19268-19275. ISSN: 1463-9076
Nanoscale Defolding Influence of Polypeptide in Charge-Transfer Process through Organic-Inorganic Nano Hybrid System
P. Roy*, N. Kantor-Uriel, and A. P. Sunda*
Nanoscale, 2018, 10, 11143-11149. ISSN: 2040-3364
Thermal Phase Behaviour 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. ISSN: 1463-9076
Ammonium-based Protic Ionic Liquid Doped Nafion Membrane as Anhydrous Fuel Cell Electrolyte,
A. P. Sunda*
J. Mater. Chem. A, 2015, 3, 12905-12912. ISSN: 2050-7488
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. ISSN: 1463-9076
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. ISSN: 15206106
Polymer Chain Length, Phosphoric Acid Doping and Temperature Dependence on Structure and Dynamics of ABPBI [poly(2,5-benzimidazole)] Polymer Electrolyte Membrane,
M. More, A. P. Sunda, and A. Venkatnathan*
RSC Advances, 2014, 4, 19746-19755. ISSN: 20462069
Molecular Dynamics Simulations of Side Chain Pendant of Perfluorosulfonic Acid Polymer Electrolyte Membrane,
A. P. Sunda and A. Venkatnathan*
J. Mater. Chem. A, 2013, 1, 557-569. ISSN: 20507488
Parametric Dependence on Shear Viscosity of SPC/E Water From Equilibrium and Non-Equilibrium Molecular Dynamics Simulations,
A. P. Sunda and A. Venkatnathan*
Molecular Simulation, 2013, 39, 728-733. ISSN: 08927022
A Molecular Investigation of Nanostructure and Dynamics of Phosphoric/Triflic Acid Blends of Hydrated ABPBI [poly(2,5-benzimidazole)] Polymer Electrolyte Membrane,
A. P. Sunda, M. More and A. Venkatnathan*
Soft Matter, 2013, 9, 1122-1131. ISSN: 1744683X
Atomistic Simulations of Structure and Dynamics of Hydrated Aciplex Polymer Electrolyte Membrane,
A. P. Sunda, and A. Venkatnathan*
Soft Matter, 2012, 8, 10827-10836. ISSN: 1744683X
Molecular Dynamics Simulations of Triflic acid and Triflate Ions/Water Mixtures: A Potential Electrolyte Component in Fuel Cells,
A. P. Sunda, and A. Venkatnathan*
J. Comput. Chem. 2011, 32, 3319-3328. [Featured on the JCC cover] ISSN: 01928651

*Corresponding Author

Books/Book Chapter:

Chapter Title: "Advances in Electrolyte Materials for Battery: Status, Challenges and Outlook"
Book: "Materials for Boosting Energy Storage: Recent Advances and Applications in Sustainable Energy Technologies"

Author(s): Mehak Bhatia, Parul Sharma, and Anurag Prakash Sunda* 2024, Chapter 9 pp 195-223.
DOI: 10.1021/bk-2024-1477.ch009

ACS Symposium Series, Vol. 1477 eISBN: 9780841296855
Chapter Title: "Advances in Environmental Applications of Metal-Organic Frameworks"
Book: "Metal−Organic Frameworks for Environmental Remediation"
Author(s): Anurag Prakash Sunda* and Sonia Yadav, 2021, Chapter 2 pp 25-52.

DOI: 10.1021/bk-2021-1395.ch002
ACS Symposium Series Vol. 1395 ISBN13: 9780841297845 eISBN: 9780841297838

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Conferences:

Invited Lectures:

Resource Person in Valedictory of Workshop on ‘RuSETUP: Empowering Rural Youth through Machine Learning’ at CCS Haryana Agricultural University Hisar, Haryana (@Bawal centre) held on 8–12 Sep 2025.
Resource Person in FDP on 'Recent Advancement in Functional and Smart Materials (RAFSM-25)' at Madan Mohan Malaviya University of Technology, Gorakhpur held on Feb. 3-7, 2025.
International Conference on Renewable Energy and Sustainable Technologies (ICREST-2024) organised by Department of Applied Sciences and Humanities, Faculty of Engineering and Technology, Jamia Millia Islamia, (A Central University) New Delhi - 110025, India held on July 04-06, 2024.
Resource Person in FDP on 'Emerging Trends in Soft & Functional Materials (ETSF-23)' at Madan Mohan Malaviya University of Technology, Gorakhpur held on Dec. 12, 2023.
International Conference on Green Chemistry Solutions for Sustainable Future (ICGCSSF-2023), GITAM University Bangaluru held on Sept 20-22, 2023.
International Conference (Virtual) ICRACS-2021, JCBose UST, YMCA Faridabad, from July 14-16, 2021.
Vikram Sarabhai Space Centre (VSSC), Thiruvananthapuram (The lead Centre of ISRO) (Feb 12, 2020) and also attended Respond Review Program 2020 of ISRO (Feb 13-14, 2020).
National Conference: Energy and Environment (NCEE-2019) JNVU Jodhpur (March 9-10, 2019)
Indian Institute of Science Education and Research (IISER), Mohali (June 3, 2016)
EMN Meeting on Fuel Cells, Jeju Island, KOREA-ROK (May 23-27, 2016)
One Day Awareness workshop on Science Communication (organised by DST, New Delhi), Visvaniketan’s IMEET-Mumbai (Sept. 2013)
7th CRSI-RSC Symposium, IIT BHU-Varanasi (Jan. 2013)

Oral presentations:

APA Nanoforum-2022, Nanomaterials & Nanoengineering Feb 24-26, 2022 (International e-Conference)
NFM-2014, BITS-Pilani. (Nov.–2014) (A National Conference)
Chemical Constellation Cheminar-2012, NIT-Jalandhar. (Sept. 2012) (An International Conference)
3rd Polymer Science Congress MACRO, IIT New-Delhi. (Dec. 2010) (An International Conference)

Poster presentations:

Joint Chemical Science RSC-CSJ symposium 2024: Materials for energy storage and conversion
London, UK (Oct 31, 2024 to Nov 01, 2024)
Theoretical Chemistry Symposium, BITS Pilani (Feb. 12-16, 2019)
INSPIRE Faculty Interaction Meet (Chemcal Sciences & Material Sciences), KIIT University, Bhubaneswar, Odisha. (Jan 16-17, 2017)
Emerging Trends in Applied Chemical Sciences, National Symposium, Central University of Rajasthan (March–2016)
MD@50, An International Conference, JNCASR-Bengaluru. (Aug. 2014)

Science festival, IISER-Pune. (Feb.–2011 & Feb. 2013)

Theoretical Chemistry Symposium, IIT-Guwahati. (Dec. 2012)

International Symposium on Material Education, Yashada-Pune. (Mar. 2011)

RSC West India Ph.D. Symposium, University of Goa. (Sept. 2010)

Honorary work and workshops:

Volunteer in MD@50, JNCASR-Bengaluru. (Aug. 2014)

Volunteer in 1st Indo-US Research Fellowship Conclave at Pune. (Mar. 2013)

Attended full agenda of ACS (American Chemical Society) on Campus event at National Chemical Laboratory-Pune. (Oct. 10, 2012)

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