Assistant Professor
BSc (Chemistry Hons): Visva-Bharati University, 2010
MS (Materials Science): Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, 2013
PhD: Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, 2016
Email: amondal -AT- iitgn.ac.in
Research Interests: Organic electronics, solid electrolytes, organic LEDs, solar cells, machine learning
Prof Mondal’s research plan is focused on the fundamental understanding and development of novel functional materials for energy applications. The primary objectives are to investigate organic semiconductors and organic ionic plastic crystals. From phone and television displays to nanoscale memory and sensing devices, organic semiconductors play an increasingly important role in modern technology. On the other hand, organic ionic plastic crystals are an emerging class of solid-state electrolytes with rising applications in electrochemical devices, including lithium- and sodium-ion batteries, fuel cells, and dye-sensitized solar cells. In addition, his focus on building new techniques and computational methods in order to make significant advances towards novel functional materials.
Lab
http://anirban.people.iitgn.ac.in/
Publications
Molecular Library of OLED Host Materials—Evaluating the Multiscale Simulation Workflow A. Mondal, L. Paterson, J. Cho, K. Lin, B.v.d. Zee, G. A. H. Wetzelaer, A. Stankevych, A. Vakhnin, J. Kim, A. Kadashchuk, P. W. M. Blom, F. May, and D. Andrienko; Chem. Phys. Rev., 2021, 2, 031304.
First-Principles Modeling of Transport Mechanisms in Carbonate-Hydroxide Elec- trolytes. A. Mondal, J. M. Young, G. Kiss, and A. Z. Panagiotopoulos; J. Phys. Chem. C, 2021, 125, 4412–4422.
Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Car- bonate and Hydroxide Salts. A. Mondal, J. M. Young, T. Barckholtz, G. Kiss, L. Koziol and A. Z. Panagiotopoulos; J. Chem. Theory Comput., 2020, 16, 5736-5746.
Predicting Chemical Reaction Equilibria in Molten Carbonate Fuel Cells via Molecular Simulations. J. M. Young, A. Mondal, T. Barckholtz, G. Kiss, L. Koziol and A. Z. Panagiotopoulos; AIChE J., 2020, e16988.
Transport and Interfacial Properties of Mixed Molten Carbonate/Hydroxide Electrolytes by Molecular Dynamics Simulations. A. Mondal, J. M. Young, T. Barckholtz, G. Kiss, L. Koziol and A. Z. Panagiotopoulos; J. Phys. Chem. C, 2020, 124, 23532-23540.
Molecular Simulation of Liquid-Vapor Coexistence for NaCl: Full-Charge Versus Scaled- Charge Interaction Models. D. Kussainova, A. Mondal, J. M. Young, S. Yue and A. Z. Panagiotopoulos; J. Chem. Phys., 2020, 153, 024501.
