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Pages
Sachin MB Gautham
ANRF-National Post Doctoral Fellow(N-PDF)
Posts
portfolio
Atmospheric Water Harvesting with MOFs and COFs
Grand Canonical Monte Carlo simulations and machine-learned potentials to design metal-organic and covalent-organic frameworks for industrial-scale water capture.
Coarse-Grained Modeling of Nanoparticle Self-Assembly
Kremer–Grest based coarse-grained models of grafted nanoparticles to study self-assembly, phase behavior, and shear viscosity.
Sequence-Defined Design of Copolymers
Combining evolutionary computing with coarse-grained MD to map the sequence–structure Pareto frontier of copolymers.
Predictive Machine Learning for Industrial Coatings
A data-driven framework linking molecular-level descriptors of polymer-nanoparticle formulations to the rheology and performance of industrial paints, developed with Accenture.
Machine-Learned Potentials for Polymer-Grafted Nanoparticles
Deep learning models of the potential of mean force (PMF) between polymer-grafted nanoparticles, replacing expensive direct MD calculations.
publications
Sequence-Defined Pareto Frontier of a Copolymer Structure
Published in Journal of Polymer Science, vol. 60, no. 14, pp. 2100–2113, 2022
The correlations between the sequence of monomers in a macromolecule and its three-dimensional (3D) structure is a grand challenge in polymer science. The properties and functions of macromolecules depend on their 3D shape that has appeared to be dictated by their monomer sequence. To address this problem, we combine evolutionary computing and coarse-grained molecular dynamics (CGMD) simulation and study the sequence-structure correlations of a model AB-type copolymer in solution, and assess the impact of sequence on packing density in its bulk phase. The CGMD-based evolutionary algorithm screens the sequence space of a single-chain copolymer efficiently and identifies a wide range of single-molecule structures including extremal radii of gyration, estimating the Pareto front of the structure-space of a binary copolymer as a function of its composition.
Recommended citation: A. A. Bale, S.M.B Gautham, and T. K. Patra (2022). "Sequence-defined Pareto frontier of a copolymer structure." Journal of Polymer Science, 60(14), 2100-2113. https://doi.org/10.1002/pol.20220088
Deep Learning Potential of Mean Force Between Polymer Grafted Nanoparticles
Published in Soft Matter, vol. 18, no. 41, pp. 7909–7916 (The Royal Society of Chemistry), 2022
Recommended citation: S.M.B Gautham and T. K. Patra (2022) “Deep learning potential of mean force between polymer grafted nanoparticles” Soft Matter, 18(41), 7909-7916, The Royal Society of Chemistry.
Recommended citation: S.M.B Gautham and T. K. Patra (2022). "Deep learning potential of mean force between polymer grafted nanoparticles." Soft Matter, 18(41), 7909-7916. https://doi.org/10.1039/D2SM00945E
Nano-Enhanced Sulfonated Poly(arylene ether sulfone) Composite Membranes and Their Characterization
Published in High Performance Polymers, vol. 34, no. 10, pp. 1193–1203 (SAGE Publications), 2022
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, A. Anegondi Nateri, and J. Nambi Krishnan (2022) “Nano-enhanced sulfonated poly(arylene ether sulfone) composite membranes and their characterization” High Performance Polymers, 34(10), 1193-1203, SAGE Publications.
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, A. Anegondi Nateri, and J. Nambi Krishnan (2022). "Nano-enhanced sulfonated poly(arylene ether sulfone) composite membranes and their characterization." High Performance Polymers, 34(10), 1193-1203. https://doi.org/10.1177/09540083221112306
Desalination Characteristics of New Blend Membranes Based on Sulfonated Polybenzimidazole and Sulfonated Poly(arylene ether sulfone)
Published in Polymer Bulletin, vol. 80, no. 7, pp. 7805–7824, 2023
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, and J. N. Nambi Krishnan (2023) “Desalination characteristics of new blend membranes based on sulfonated polybenzimidazole and sulfonated poly(arylene ether sulfone)” Polymer Bulletin.
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, and J. N. Nambi Krishnan (2023). "Desalination characteristics of new blend membranes based on sulfonated polybenzimidazole and sulfonated poly(arylene ether sulfone)." Polymer Bulletin, 80(7). https://doi.org/10.1007/s00289-022-04428-3
Predicting Polymer Grafted Nanoparticles Assembly using Deep Learning
Published in APS March Meeting Abstracts, 2023, N00.002, 2023
Conference proceeding presented at the American Physical Society March Meeting 2023, Las Vegas, Nevada.
Recommended citation: S.M.B Gautham and T. Patra (2023). "Predicting Polymer Grafted Nanoparticles Assembly using Deep Learning." APS March Meeting Abstracts, N00.002. https://ui.adsabs.harvard.edu/abs/2023APS..MARN00002G
Blend Membranes of Sulphonated Poly(arylene ether sulphone) and Sulphonated Polybenzimidazole and Their Characterization for Desalination Applications
Published in Bulletin of Materials Science, vol. 47, no. 4, 2024
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, A. Anegondi Nateri, and J. Nambi Krishnan (2024) “Blend membranes of sulphonated poly(arylene ether sulphone) and sulphonated polybenzimidazole and their characterization for desalination applications” Bulletin of Materials Science, 47(4).
Recommended citation: K. R. Venkatachalam, S.M.B Gautham, A. Anegondi Nateri, and J. Nambi Krishnan (2024). "Blend membranes of sulphonated poly(arylene ether sulphone) and sulphonated polybenzimidazole and their characterization for desalination applications." Bulletin of Materials Science, 47(4). https://doi.org/10.1007/s12034-024-03322-0
Nanotetrapods Promote Polymer Flow Through Confinement-Induced Packing Frustration
Published in Nature Communications, vol. 16, article 8550, 2025
Mixing tetrapod-shaped nanoparticles into a polymer melt can make it flow more easily: the inner curvature of nanotetrapods imposes strong physical confinement on nearby chains, creating a packing frustration that increases polymer mobility and lowers viscosity — in contrast to compact particles like spheres or rods, which tend to thicken the melt.
Recommended citation: S.M.B Gautham, J. Sarkar, and T. K. Patra (2025). "Nanotetrapods promote polymer flow through confinement induced packing frustration." Nature Communications, 16, 8550. https://doi.org/10.1038/s41467-025-63555-3
Thickening of Liquids Using Copolymer Grafted Nanoparticles
Published in Soft Matter, vol. 21, no. 21, pp. 4156–4164, 2025
Recommended citation: P. Adhya, S.M.B Gautham, T. K. Patra, M. Kaushal, and T. Mondal (2025) “Thickening of liquids using copolymer grafted nanoparticles” Soft Matter, 21(21), 4156-4164, The Royal Society of Chemistry.
Recommended citation: P. Adhya, S.M.B Gautham, T. K. Patra, M. Kaushal, and T. Mondal (2025). "Thickening of liquids using copolymer grafted nanoparticles." Soft Matter, 21(21), 4156-4164. https://doi.org/10.1039/D5SM00241A
talks
Predicting GNPs Assembly using Deep Learning
Published:
teaching
Teaching Assistant
Teaching Assistant, Department of Chemical Engineering, Indian Institute of Technology Madras, 2021
August 2021 – July 2024. Topics included thermodynamics, statistical thermodynamics, thermodynamics of fluid mixtures, introduction to molecular simulations, and the unit operations laboratory.
Graduate Student Mentoring
M.S. Thesis Co-Supervision, Department of Chemical Engineering, Indian Institute of Technology Madras, 2022
Co-supervised M.S. thesis research for: