Showing 45 results for Author: Santanu Roy
Sep, 2026
Journal
Optical basicity measurements provide a basis for determining the relative chlorobasicity of a given molten salt composition. This study uses Bi3+ as a spectroscopic probe to investigate optical basicity across three binary molten chloride systems (LiCl-KCl, MgCl2–KCl, and ZnCl2–KCl) through in situ UV–vis spectroscopy measurements of the 1S0→3P1 transition. LiCl-KCl syste…
Sep, 2026
Journal
We recently introduced the concept of a “spacer salt” that creates structural heterogeneity and intermediate range order. Put simply, a fully networked salt melt, such as LaCl3 or UCl3, becomes disrupted by the introduction of ions that do not participate in the network. One of the results of this disruption is the experimental observation of two characteristic distances b…
Sep, 2026
Journal
Understanding the speciation of metal ions dissolved in molten salts (MS) is critical for enabling a broad range of high-temperature energy applications, including MS nuclear reactors and concentrated solar power plants. However, due to the inherent dynamicity of metal species in the MS environment and the strong temperature dependencies of their multiple coexisting forms,…
Jul, 2026
Journal
Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li+, by facilitating dynamic cation-nitrile coordination in batteries. However, little is known regarding the underlying role of complex reactive polymer configurations. Herein, we develop a deep-learning potential, tra…
Jun, 2026
Journal
Chemical reactivity at the air–water interface is governed by the interfacial solvation of reactive species. For instance, during aqueous amino acid-based CO2 absorption, water reorganizes around the reactive sites and couples dynamically with reaction pathways, facilitating the reaction. In this context, surface-sensitive vibrational sum-frequency generation (vSFG) spectr…
Sep, 2025
Journal
The balance of hydrophobic and hydrophilic interactions underlies emergent phenomena in complex multicomponent chemical systems. Here, we show that a supposedly ‘non–interacting’ nonpolar phase can be used to competitively solvate amphiphilic molecules at an oil/aqueous interface. This solvation, as probed by surface specific nonlinear spectroscopy and simulations, results…
Aug, 2025
Journal
Next-generation nuclear power plants may include exciting novel designs in which molten salts are the coolant or a combination of the coolant and fuel. Whereas it is straightforward to see why having a low volatility coolant can be advantageous for safety, much is not understood about the production of volatile halogen gases as a result of radiation and even less is known…
Aug, 2025
Journal
Molten salts are crucial materials with exceptional properties that make them suitable for applications such as heat transfer media, coolants, and liquid fuels in molten salt nuclear reactors and the concentrated solar power industry. Understanding their properties requires unraveling the intricate mysteries of their structure. To achieve this, advanced characterization to…
Aug, 2025
Journal
Understanding the factors that control the speciation of metal ions in molten salts is crucial for the successful deployment of molten salts in both concentrated solar power and nuclear energy applications. The speciation of the Ni(II) ion is of interest because it is a common corrosion product, and the distribution of coordination states it occupies is highly sensitive to…
May, 2025
Journal
Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experiment…
Jan, 2025
Journal
Direct air capture (DAC) of CO2 via solvent-based absorption is considered a promising negative-emission technology. However, the low concentration of CO2 in the air and slow transport into the solvent make DAC notoriously challenging to implement without costly investments. In this study, we explore the fundamental role that the bulk and surface properties of CO2-permeabl…
Jan, 2025
Journal
Direct air capture (DAC) technologies are limited by the poor understanding of the dynamic role of interfaces in modulating the chemisorption of CO2 from air into solutions. While the reactivity of aqueous amine-based solvents in the bulk environment is strongly inhibited by nonequilibrium solvent effects, promoting DAC at interfaces posits a possibility to reduce the coup…