Selected Publications
- Determining glass transition in all-atom acrylic polymeric melts simulations using machine learning. A. Banerjee, A. Iscen, K. Kremer, O. Kukharenko J. Chem. Phys. (2023)
- Data-driven identification and analysis of the glass transition in polymer melts. A. Banerjee, H. Hsu, K. Kremer, O. Kukharenko ACS. Macro. Lett (2023)
- Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions. A. Banerjee, M. Sevilla, J. F. Rudzinski, R. Cortes-Huerto Soft Matter (2022)
- Energy landscapes for a modified repulsive Weeks–Chandler–Andersen potential. A. Banerjee, D. J. Wales Journal of Physics: Condensed Matter (2021)
- Crystal structure prediction of benzene molecule using basin hopping method. A. Banerjee, D Jasrasaria, S. Niblett, DJ Wales The Journal of Physical Chemistry A (2021)
FRIAS Project
Structure-property relationship in soft matters to discover novel materials in silicon
The research project focuses on disordered soft materials, including polymer melts, polymer gels, and glass-forming binary mixtures. A key challenge in this field is to understand and quantify the relationships between composition, structure, and properties across multiple length and time scales, which is critical for the rational design of materials with targeted functionalities. The project employs a diverse set of computational methodologies, such as molecular dynamics simulations, enhanced sampling techniques, and machine learning (ML), to address these challenges and provide insights into the design of innovative soft materials.