Showing 9 results for Researcher: Santanu Roy
June 17, 2025
5 MIN READ
Using the now-decommissioned Summit supercomputer, researchers at ORNL ran the largest and most accurate molecular dynamics simulations yet of the interface between water and air during a chemical reaction. The simulations have uncovered how water controls such chemical reactions by dynamically coupling with the molecules involved in the process.
September 3, 2024
6 MIN READ
Researchers for the first time documented the specific chemistry dynamics and structure of high-temperature liquid uranium trichloride salt, a potential nuclear fuel source for next-generation reactors.
August 12, 2024
1 MIN READ
Researchers at ORNL have demonstrated that small molecular tweaks to surfaces can improve absorption technology for direct air capture of carbon dioxide. The team added a charged polymer layer to an amino acid solution, and then, through spectroscopy and simulation, found that the charged layer can hold amino acids at its surface.
June 14, 2024
2 MIN READ
An Oak Ridge National Laboratory team revealed how chemical species form in a highly reactive molten salt mixture of aluminum chloride and potassium chloride by unraveling vibrational signatures and observing ion exchanges.
June 7, 2024
6 MIN READ
A team from ORNL successfully characterized a coordination complex of the element Promethium. The research was supported by computational simulations of the element's electronic structure run on the IBM AC922 Summit supercomputer.
May 22, 2024
8 MIN READ
Scientists have uncovered the properties of a rare earth element that was first discovered 80 years ago at the very same laboratory, opening a new pathway for the exploration of elements critical in modern technology, from medicine to space travel.
December 4, 2023
4 MIN READ
Recent research by ORNL scientists focused on the foundational steps of carbon dioxide sequestration using aqueous glycine, an amino acid known for its absorbent qualities.
November 29, 2021
6 MIN READ
Researchers at the Department of Energy’s Oak Ridge, Brookhaven and Idaho national laboratories and Stony Brook University have developed a novel approach to gain fundamental insights into molten salts, a heat transfer medium important to advanced
June 1, 2020
1 MIN READ
By combining the classic anion receptor calix[4]pyrrole (C4P) and a phenolic ligand, a remarkable enhancement in selectivity was found for Cs+ over Na+, which was confirmed by crystal structures and ab initio molecular dynamics (AIMD), which showed the formation of ion-pair C4P-Cs+–phenolate complexes, while the smaller Na+