Associate Professor @chemengiisc @iiscbangalore | Catalysis, nanotech, & materials | ECB @NanoLetters | Previously @Princeton @MIT @IITDelhi |
Bengaluru, India
Joined June 2010
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Glad to share our recent perspective article in @Materials_MRS's MRS Communications, which discusses how one can test candidate definitions of entropy for constant-energy systems using atomic-scale simulations of nanoscale materials.
link.springer.com/article/10…
In this context, we discuss microcanonical molecular dynamics and Monte Carlo approaches for materials systems, and how the investigation of the thermodynamics of small systems will benefit from employing machine learning interatomic potentials. We also outline the computation of temperature, pressure, and entropy using these various entropy definitions, including the derivations of temperature and pressure expressions for the REW entropy.
Finally, we discuss how small materials systems (e.g., unit cells or small supercells of nanoscale materials) can offer a robust testbed for understanding the predictions of the Gibbs, Boltzmann, and REW entropy definitions for isolated systems and could even suggest ways to experimentally test their validity. We will be happy to hear thoughts from the statistical mechanics and simulation communities.
Ananth Govind Rajan retweeted
IISc's Dept. of Chemical Engineering is hiring Assistant Professors. Details: iisc.ac.in/careers/faculty-r…
Some of our faculty will attend the AIChE Annual Meeting, Minneapolis (Nov 8–12). To meet them, sign up: docs.google.com/forms/d/e/1F…
#FacultyPositions #IISc #ChemicalEngineering
Ananth Govind Rajan retweeted
📢 Save the Dates | ACSCM 2027 – IIT Kharagpur
The Department of Chemical Engineering invites the catalysis and chemical engineering community to the National Conference on Advanced Catalysis for Sustainable Chemical Manufacturing.
📅 16–17 February 2027
📍 IIT Kharagpur, India
ALT 🔬 Key themes include: ▪️ Molecular-Level Catalyst Design ▪️ Catalysis for Sustainable Chemical Transformations ▪️ From Laboratory Discovery to Industrial Deployment ▪️ Digitalisation & Artificial Intelligence in Catalysis 🤝 A platform to exchange ideas, explore emerging technologies, strengthen academia–industry partnerships, and shape the future of sustainable chemical manufacturing. Join us as we foster critical academia-industry partnerships and drive India’s transition toward net-zero technologies! 🔔 Stay tuned for further announcements. #ACSCM2027 #Catalysis #ChemicalEngineering #SustainableManufacturing #AcademiaIndustryPartnerships #IITKharagpur
Ananth Govind Rajan retweeted
The online application portal for Mid-Year Admissions 2026–27 is now open. Interested applicants may submit their applications from 06.10.2026 to 26.10.2026.
Ananth Govind Rajan retweeted
IISc researchers have now developed a data-driven computational framework that maps nearly 10,000 chemical reactions involved in converting CO₂ into fuels and chemicals on a copper catalyst.
🔗: iisc.ac.in/events/using-mach…
#IIScresearch
Elated that our recent work has been published in @NatureComms!
nature.com/articles/s41467-0…
@iiscbangalore @chemengiisc
Hydrogenation is a key process to convert carbon dioxide (CO2), a greenhouse gas, into valuable chemicals. It can help close the carbon cycle and potentially ameliorate global warming. However, understanding the mechanisms underlying this complex reaction is challenging because it involves thousands of elementary steps occurring simultaneously on catalyst surfaces.
I express our thanks to collaborators Santhosh Kotni and G Valavarasu from Hindustan Petroleum Corporation Limited (@HPCL), Amol Amrute from @ASTARsg - Agency for Science, Technology and Research at Singapore, and Ambedkar Dukkipati from the Indian Institute of Science (IISc).
It is fulfilling that Anand is now a budding Assistant Professor at the Motilal Nehru National Institute of Technology (@MNNITALLD), Allahabad, while Swastik, Srinibas, and Rahul are successful PhD students at the
University of Rochester (@UofR), IISc, and @Cornell University, respectively.
It was a particularly rewarding collaboration with experimentalists Dr. Santhosh and Dr. Valavarasu at HPCL, and Dr. Amol Amrute at A*STAR.
Our heartfelt thanks to @HPCL for funding this fundamental research project at the Department of Chemical Engineering, IISc (@chemengiisc), and we look forward to more such industry-academia partnerships.
Will be happy to hear any feedback!
Ananth Govind Rajan retweeted
Join us at ML4Science 2026, the 4th Conference on Machine Learning for Science at IIT Hyderabad, 23–25 Nov 2026.
Jointly organized by @IITHyderabad, @iiit_hyderabad, and @TIFRH_buzz, this event aims to discuss emerging applications of ML in science.
sites.google.com/view/ml4sci…
