Research

With the global push toward renewable energy and grid-scale storage, the urgent need for safe, low-cost, and sustainable battery technologies has never been greater. Lithium-ion batteries, while dominant, face challenges related to raw material scarcity, flammability, and supply-chain vulnerabilities, making aqueous zinc-ion batteries a compelling alternative. Yet their widespread adoption remains hindered by unresolved fundamental challenges at the molecular level, particularly in electrolyte design. Deep eutectic solvents have emerged as a transformative electrolyte platform, but the lack of atomic-scale understanding severely limits rational design and progress.

Our research focuses on unraveling the atomistic and electronic origins of ion transport, solvation dynamics, and interfacial chemistry in deep eutectic solvent electrolytes for aqueous zinc-ion batteries, using machine-learning-accelerated molecular dynamics, ab initio simulations, and modern computer simulation methods to bridge the gap between quantum-scale insight and experimentally validated, prototype-level battery performance.

1. Engineering Long Lasting Deep Eutectic Electrolytes based Zinc Metal Batteries, T. Chowdhury, B. Athira, R. Biswas,* K. Sreekumar,* R. Sapna* and S. Bagchi*, (In-Preparation) 

2. Water Drives Sequential Breakdown of Dynamic Nanodomains in Deep Eutectic Electrolytes, T. Chowdhury, B. Athira, K. Sreekumar,* R. Biswas,* R. Sapna* and S. Bagchi*, Chemical Science 17, 2245-2254 (2026).

Funding:

Molecular-Level Design of Next-Generation Deep Eutectic Electrolytes: A Hydration-Driven Approach for Enhanced Energy Storage and Sustainable Technologies, ANRF (2025), Along with Dr. Sayan Bagchi (PI) from NCL, Pune.

A class of proteins that comprise metal ions as cofactors are commonly known as metalloproteins. Nearly half of all proteins in biology are metalloproteins. Metalloproteins possess exceptionally critical role in nature. They are responsible for catalyzing some of the most fundamental functions, which includes photosynthesis, respiration, water oxidation, molecular oxygen reduction, and nitrogen fixation etc. After the landmark discovery of iron in sperm whale myoglobin by X-ray crystal structure during 1950s, scientists took significant interests in exploring the metalloproteins. Metalloproteins play critical responsibilities in many biological activities, and their malfunctioning or anomalous over-expression has been related to a variety of diseases. We use advanced state of the art computational methodologies to study structure, dynamics and function of these special class of bio-macromolecules.

1. Azurin-Based Peptide p28 Disrupts p53-HDM2 Interactions: Insights from In Silico Studies, A. Joy, A. Srivastava, and R. Biswas, Phys. Chem. Chem. Phys. 28, 234-246 (2026).

2. Significance of Disulfide Bridge in the Structure and Stability of Metalloprotein Azurin, A. Joy and R. Biswas, J. Phys. Chem. B 128, 4, 973–984 (2024).

3. Role of Metal Cofactor in Enhanced Thermal Stability of Azurin, A. Joy and R. Biswas, J. Phys. Chem. B 127, 4374–4385 (2023).

4. Molecular Insight into the High Thermal Stability of Metalloprotein Azurin, A. Joy and R. Biswas, J. Phys. Chem. B (Kankan Bhattacharyya Festschrift), 126, 2496–2506 (2022).

Drinking water scarcity is a significant problem and is increasing with the urbanization of society. Desalination only accounts for a fraction of the world’s potable water supply, and groundwater remains the primary source of drinking water even today. The membranes-based reverse osmosis (RO) is the leading process in this area. The alternate membrane desalination technology is growing and has the potential to become the most efficient technique for long-term water sustainability across the globe. Using computational modellings and molecular simulations, we aim to explore water desalination using biologically motivated artificial water channels.

Funding:

1. “Theoretical Investigation of Bio-inspired Channel Based Membrane for Water Purification,” SERB-DST, 2022-2025.

The continuous evolution of hydrogen bond network makes water as one of the most interesting liquid. In spite of the restriction of its smaller size, water molecules are capable of behaving hydrogen bond donor and acceptor simultaneously. As a result a massive hydrogen bond network is abundant in bulk water. The ultrafast evolution of this gigantic hydrogen bond network gives rise to many unique properties of water. A huge number of experimental and theoretical investigations have been and are still being dedicated to understanding the source of the anomalous properties of water. Still, many characteristics of its dynamical features remain ill understood.

In nature, water is frequently found in contact with a variety of surfaces of different length scales. This includes lipid bilayers, reverse micelles, biomolecules like proteins, DNA etc. While the presence of surfaces and interfaces disrupts the uninterrupted hydrogen bond network of liquid water, confinement on a mesoscopic scale originates novel features. We investigate the rich dynamics of water in presence of different exotic surfaces and interfaces by computer simulations and phenomenological modelling approach.

1. Anomalous water dynamics at surfaces and interfaces: Synergistic effects of confinement and surface interactions, R. Biswas and B. Bagchi J. Phys. Cond. Mat. 30, 013001 (2017).

2. Non-monotonic, distance-dependent relaxation of water in reverse micelles: Propagation of surface induced frustration along hydrogen bond networks, R. Biswas, T. Chakraborti, B. Bagchi and K. G. Ayappa, J. Chem. Phys. 137, 014515 (2012).

3. A kinetic Ising model study of dynamical correlations in confined fluids: Emergence of both fast and slow time scales, R. Biswas and B. Bagchi, J. Chem. Phys. 133, 084509 (2010).