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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrBr2 by Materials Project

SrBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Br1- atoms to form a mixture of distorted edge and corner-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.09–3.23 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing BrSr4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBr2 by Materials Project

SrBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–Br bond lengths are 3.08 Å. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Operando Neutron Imaging of Reaction Extent and Particle Swelling Informs Limiting Factors for Salt Hydrate Thermochemical Energy Storage

Salt hydrates are a promising thermochemical energy storage medium that stores heat through the reversible uptake (hydration) and release (dehydration) of water vapor. Our study deploys operando neutron imaging to investigate salt hydrate performance with high spatial resolution (42 μm pixels). For flow over a packed bed with diffusion-driven transport, measurements reveal the formation of a solid diffusion layer due to particle swelling for the pure SrBr2 salt. In contrast, the SrBr2–vermiculite composite exhibits significantly less swelling and more than a 2-fold increase in the apparent water vapor diffusivity. For axial flow through a packed bed, neutron imaging confirms theoretically predicted transitions from a moving reaction front to a homogeneous profile with an increase in humid air flow rate. Our study establishes neutron imaging as a powerful technique to advance fundamental understanding of thermochemical systems and help guide composite material design.

Kinzer, Bryan [ORNL] (ORCID:0000000337804910)↗
DOE OSTI2024

Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

In this work, we present a parameterization of Sr2+ and Ba2+ cations, which expands the alkali earth set of cations of the Madrid-2019 force field. We have tested the model against the experimental densities of eight different salts, namely, SrCl2, SrBr2, SrI2, Sr(NO3)2, BaCl2, BaBr2, BaI2, and Ba(NO3)2. The force field is able to reproduce the experimental densities of all these salts up to their solubility limit. Furthermore, we have computed the viscosities for two selected salts, finding that the experimental values are overestimated, but the predictions are still reasonable. Finally, the structural properties for all the salts have been calculated with this model and align remarkably well with experimental observations.

Chemistry↗