Santanu Chaudhuri, PhD
Civil, Materials, and Environmental Engineering
Building & Room:
842 West Taylor Street, MC 246, Chicago, IL 60607
Accelerated Materials Research Lab (AMRL) is working on advancing multiscale science and computational tools using atomistic-to-mesoscale modeling for energy, environment, and manufacturing applications. We focus on the design of polymers, coatings, composites, semiconductors, printable 2D materials, and alloys for different applications. We emphasize on predictive understanding of the role of interfaces in controlling the electrical, chemical, and mechanical properties/performance of materials and devices.
- First-Principles Theory: Density functional theory (DFT) and ab initio calculation of dynamics and reactivity of clusters, bulk periodic solids, and surfaces
- Molecular Dynamics: Classical, reactive, and first-principles molecular dynamics simulations
- Mesoscale and Multiphysics Modeling: Connection of molecular scale averages to the mesoscale using coarse-grained, discrete element, fluid dynamics and finite element models, multiphysics models of materials processing and manufacturing
- Data Science and Machine Learning: high-throughput DFT databased, automation of simulations and learning from molecular dynamics, machine learning for the acceleration of first-principles thermodynamic calculations, machine learning for materials property predictions, reinforcement learning for steering of experiments and manufacturing processes.
- High-performance Computing: Integration of edge-to-exascale computing resources and machine learning acceleration hardware are crucial for leadership in advanced materials design, scale-up, and manufacturing
- Duong, T. C.; Paulson, N. H.; Stan, M.; Chaudhuri, S. An Efficient Approximation of the Supercell Approach to the Calculation of the Full Phonon Spectrum. Calphad2021, 72, 102215. https://doi.org/10.1016/j.calphad.2020.102215.
- Gabriel, J. J.; Paulson, N. H.; Duong, T. C.; Tavazza, F.; Becker, C. A.; Chaudhuri, S.; Stan, M. Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review. JOM 2020. https://doi.org/10.1007/s11837-020-04436-6.
- Priya P, Mercer B, Huang S, Aboukhatwa M, Yuan L, Chaudhuri S. Towards prediction of microstructure during laser-based additive manufacturing process of Co-Cr-Mo powder beds. Materials & Design. 2020; 196:109117. https://doi.org/10.1016/j.matdes.2020.109117
- Samaei, A.; Chaudhuri, S. Understanding the Dynamic Growth Environment of Silicon Dioxide in Atmospheric Pressure Plasma Using Multiphysics Modeling. Surfaces and Interfaces 2020, 21. https://doi.org/10.1016/j.surfin.2020.100739.
- Levental, M., Chard, R., Libera, J.A., Chard, K., Koripelly, A., Elias, J.R., Schwarting, M., Blaiszik, B., Stan, M., Chaudhuri, S. and Foster, I., Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis. In 2020 IEEE/ACM 2nd Annual Workshop on Extreme-scale Experiment-in-the-Loop Computing (XLOOP) 2020 35-40. https://doi.org/10.1109/XLOOP51963.2020.00011
- Samaei A, Chaudhuri S. Multiphysics modeling of metal surface cleaning using atmospheric pressure plasma. Journal of Applied Physics. 2020;128(5):054903. https://doi.org/10.1063/5.0011769
- Stevens, R.; Taylor, V.; Nichols, J.; Maccabe, A. B.; Yelick, K.; Brown, D. AI for Science; Argonne, IL (United States), 2020. https://doi.org/10.2172/1604756.
- Priya, P.; Yan, X.; Chaudhuri, S. Study of Intermetallics for Corrosion and Creep Resistant Microstructure in Mg-RE and Mg-Al-RE Alloys through a Data-Centric High-Throughput DFT Framework. Comp Mater. Sci. 2020, 175, 109541. https://doi.org/10.1016/j.commatsci.2020.109541.
- Lee, K.; Joshi, K.; Chaudhuri, S.; Scott Stewart, D. Mirrored Continuum and Molecular Scale Simulations of Deflagration in a Nano-Slab of HMX. Flame 2020, 215, 352–363. https://doi.org/10.1016/j.combustflame.2020.01.043.
For a complete list of published and submitted papers, visit the Accelerated Materials Research Laboratory.
Service to Community
Technical Advisory Board Member, MxD
Director, Manufacturing Science and Engineering, Argonne National Laboratory
Faculty Affiliate, Chemical Engineering, UIC
Lecturer and Program Lead, Pritzker School of Molecular Engineering, University of Chicago
Co-editor, Journal of Applied Physics - Design of Functional Interface, American Institute of Physics
Co-chair, Materials Research Data Alliance, MARDA-alliance.org and National Institute of Standards and Technologies
Ph.D., Computational and Materials Chemistry
State University of New York, Stony Brook
APS, MRS, TMS and AAAS