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DOE OSTI2021

Demonstration of Selective Single-Barium Ion Detection with Dry Diazacrown Ether Naphthalimide Turn-on Chemosensors

Single-molecule fluorescence imaging (SMFI) of gas-phase ions has been proposed for “barium tagging,” a burgeoning area of research in particle physics to detect individual barium daughter ions. This has potential to significantly enhance the sensitivity of searches for neutrinoless double-beta decay (0νββ) that is obscured by background radiation events. The chemistry required to make such sensitive detection of Ba 2+ by SMFI in dry Xe gas at solid interfaces has implications for solid-phase detection methods but has not been demonstrated. Here, we synthesized simple, robust, and effective Ba 2+ -selective chemosensors capable of function within ultrapure high-pressure 136 Xe gas. Turn-on fluorescent naphthalimide-(di)azacrown ether chemosensors were Ba 2+ -selective and achieved SMFI in a polyacrylamide matrix. Here, fluorescence and NMR experiments supported a photoinduced electron transfer mechanism for turn-on sensing. Ba 2+ selectivity was achieved with computational calculations correctly predicting the fluorescence responses of sensors to barium, mercury, and potassium ions. With these molecules, dry-phase single-Ba 2+ ion imaging with turn-on fluorescence was realized using an oil-free microscopy technique for the first time—a significant advance toward single-Ba 2+ ion detection within large volumes of 136 Xe, plausibly enabling a background-independent technique to search for the hypothetical process of 0νββ.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

The Dynamics of Ions on Phased Radio-frequency Carpets in High Pressure Gases and Application for Barium Tagging in Xenon Gas Time Projection Chambers

Radio-frequency (RF) carpets with ultra-fine pitches are examined for ion transport in gases at atmospheric pressures and above. We develop new analytic and computational methods for modeling RF ion transport at densities where dynamics are strongly influenced by buffer gas collisions. An analytic description of levitating and sweeping forces from phased arrays is obtained, then thermodynamic and kinetic principles are used to calculate ion loss rates in the presence of collisions. This methodology is validated against detailed microscopic SIMION simulations. We then explore a parameter space of special interest for neutrinoless double beta decay experiments: transport of barium ions in xenon at pressures from 1 to 10 bar. Our computations account for molecular ion formation and pressure dependent mobility as well as finite temperature effects. We discuss the challenges associated with achieving suitable operating conditions, which lie beyond the capabilities of existing devices, using presently available or near-future manufacturing techniques.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Open and Closed Structures of a Barium-Blocked Potassium Channel

Abstract not provided

Rohaim, Ahmed↗

DOE OSTI2020

Nucleation and early stage crystallization in barium disilicate glass

Abstract not provided

Cai, Ling↗

DOE OSTI2022

In Situ Observations of Barium Sulfate Nucleation in Nanopores

In this work, the nucleation and growth of barium sulfate in nanoporous silica was investigated using in situ small-angle X-ray scattering and X-ray pair distribution function analysis, together with ex situ transmission and scanning transmission electron microscopy (TEM and STEM) imaging. We found that crystalline barite formation in micropores is likely preceded by a nonbulk barite phase in the nanopores, indicating a possible nonclassical nucleation pathway for barium sulfate under confinement. The nucleation of barium sulfate inside the nanopores stopped at ~12% of the pores filled and was seemingly limited by the formation of crystals near the exterior of the silica particles, which likely blocked subsequent solute transport into the interior of the nanopores. The growth rate of barium sulfate was fit using the Johnson–Mehl–Avrami–Kolmogorov equation and constrained using a growth rate of barite of ~1.0 × 10 –7 mol/m 2 /s, obtained from previous studies, but is consistent with TEM and STEM observations made here. The inferred nucleation rate of barium sulfate inside nanopores is estimated to be on the order of 1.0 × 10 9 nuclei/m 2 /s, which is 2 orders of magnitude higher than previous measurements on a planar silica substrate (~1.0 × 10 7 nuclei/m 2 /s). This implies that the ability of silica nanopores to promote barium sulfate nucleation is sufficiently high as to create a potentially self-limiting condition, where the nucleation reaction is shut down prematurely because rapid growth blocks reactant transport.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Expeditious Coordination-Driven Construction of Hierarchically Nanoporous Barium Salts

Organic moieties-derived salts with permanent porosity and polarized channels have shown unique features and attractive performance in the field of adsorption, separation, and conduction. However, state-of-the-art organic salts generally rely on ionic interaction and hydrogen bonding formation to maintain the porous channels. The synthesis of organic moiety-derived salts with permanent accessible pores even after removal of the trapped guest molecules, and without the constraint of hydrogen bonding formation still remains a great challenge. Herein, we present an expeditious construction pathway to generate hierarchically nanoporous barium salts without hydrogen bonding formation. The strong ionic interaction of the barium cation and sulfonate anions led to rapid reaction equilibrium (~2 min), affording diverse barium-derived ionic polymer (Ba-IP) with permanent porosity and highly polarized channels. The produced Ba-IP materials with abundant cations and anions displayed high CO 2 /N 2 and CO 2 /CH 4 separation performance, with the selectivities reaching up to 89.5 and 280, respectively, at 273 K, surpassing most of the organic polymers functionalized by ionic moieties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Synthesis of PHI-type zeolite harmotome using barium as an inorganic structure-directing agent inspired from natural mineral compositions

Zeolites are nanoporous aluminosilicates widely used as commercial adsorbents, heterogeneous catalysts, and ion-exchange materials due to their unique porosity, acidity, and thermal stability. The vast majority of synthetically-realized zeolite structures are prepared under hydrothermal conditions in alkaline media, and often in the presence of an organic structure-directing agent that facilitates the crystallization of diverse porous networks. Due to economic and environmental disadvantages of organic-based syntheses, it is often desirable to produce zeolites in organic-free media using alkali metal ions as the most commonly employed inorganic structure-directing agents (ISDAs). Here, in this study, we were inspired by the elemental compositions of natural zeolite minerals to examine the use of an alkaline earth metal ion as the ISDA to prepare zeolites with the PHI framework type. Two natural minerals exhibiting this crystal structure are phillipsite and harmotome. Both structures contain sodium and potassium as extra-framework cations, but only harmotome contains barium cations. Here we examined how the combination of alkali and alkaline earth ISDAs promote the formation of PHI-type zeolites. Our findings reveal that each isostructure is prepared under different synthesis conditions where simply adding barium to a growth mixture does not always lead to harmotome formation. Harmotome is formed in more dilute and alkaline growth media; however, time-resolved analyses of zeolite crystallization reveal that harmotome can be synthesized at low temperatures (ca. 65 °C) with rates that are 5-times faster than syntheses of phillipsite. This seemingly indicates that barium reduces the energetic barrier for PHI-type zeolite nucleation in ways that are not fully understood. Moreover, harmotome crystals exhibit an average particle size of ca. 60 nm, which is nearly 40-fold smaller than phillipsite crystals prepared under similar conditions. Collectively, these findings identify routes to control crystallization of PHI-type zeolites and may provide a broader strategy for using the composition of natural zeolite minerals to optimize the preparation of synthetic analogues.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Oxygen Affinity: The Missing Link Enabling Prediction of Proton Conductivities in Doped Barium Zirconates

Proton-conducting oxides, specifically doped barium zirconates, have garnered much attention as electrolytes for solid-state electrochemical devices operable at intermediate temperatures (400–600 °C). In chemical terms, hydration energy, E hyd , and proton–dopant association energy, E as , are two key parameters that determine whether an oxide exhibits fast proton conduction, but to date ab initio studies have for the most part studied each parameter separately, with no clear correlation with proton conductivity identified in either case. Here, we demonstrate that the oxygen affinity, E O.dopant , defined as the energy released when an oxide ion enters an oxygen vacancy close to a dopant atom, is the missing link between these two parameters and correlates well with experimental proton conductivities in doped barium zirconates. Ab initio calculations of point defects and their complexes in Sc-, In-, Lu-, Er-, Y-, Gd-, and Eu-doped barium zirconates are used to determine E hyd , E as , E O.dopant , and the hydrogen affinity, E H.host , of each system. These four energy terms are related by E hyd = E O.dopant + 2E H.host + 2E as . Complementary impedance spectroscopy measurements reveal that the stronger the calculated oxygen affinity of a system, the higher the proton conductivity at 350 °C. Although the proton trapping site is also an important factor, the results show that oxygen affinity is an excellent predictor of proton conductivity in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride

Solid-state ionic conductors that exhibit pure ionic transport of hydride anions are rare. Here, we investigate two alkaline earth metal hydrides, barium hydride and calcium hydride, using neutron scattering techniques to understand how the local atomic environment plays a role in the diffusion of hydride ions. At high temperatures, barium hydride exhibits exceptional transport properties with ionic conductivities that are higher than those of many of the typical proton and oxide ion conductors in use today. Total neutron scattering and pair distribution function analysis reveal how a structural phase transition converts barium hydride from a modest ionic conductor into a fast ionic conductor through the introduction of disorder, deuterium site splitting, and dynamic structural fluctuations. Furthermore, neutron vibrational spectroscopy is employed to probe changes in the temperature evolution of the lattice dynamics and local energy landscape. These results improve our fundamental knowledge of the interplay between structure and dynamics governing a rare conduction process of hydride ions in solid-state materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

A detailed study of the barium central star of the planetary nebula Abell 70

ABSTRACT We present a detailed study of the barium star at the heart of the planetary nebula Abell 70. Time-series photometry obtained over a period of more than 10 yr demonstrates that the barium-contaminated companion is a rapid rotator with temporal variability due to spots. The amplitude and phasing of the photometric variability change abruptly; however, there is no evidence for a change in the rotation period (P = 2.06 d) over the course of the observations. The co-addition of 17 high-resolution spectra obtained with Ultraviolet and Visual Échelle Spectrograph mounted on the Very Large Telescope allows us to measure the physical and chemical properties of the companion, confirming it to be a chromospherically active, late G-type sub-giant with more than +1 dex of barium enhancement. We find no evidence of radial velocity variability in the spectra, obtained over the course of approximately 130 d with a single additional point some 8 yr later, with the radial velocities of all epochs approximately −10 km s −1 from the previously measured systemic velocity of the nebula. This is perhaps indicative that the binary has a relatively long period (P ≳ 2 yr) and high eccentricity (e ≳ 0.3), and that all the observations were taken around radial velocity minimum. However, unless the binary orbital plane is not aligned with the waist of the nebula or the systemic velocity of the binary is not equal to the literature value for the nebula, this would imply an unfeasibly large mass for the nebular progenitor.

Jones, David (ORCID:0000000339475946)↗

DOE OSTI2021

Dynamic Barriers to Crystallization of Calcium Barium Carbonates

Metastable carbonates play important roles in geochemistry, biomineralization and serve as model systems for nonclassical theories of nucleation and growth. Balcite (Ca 0.5 Ba 0.5 CO 3 ) is a remarkable carbonate phase that is isostructural with a high-temperature modification of calcite (CaCO 3 ), yet can be synthesized at ambient conditions. Here, we investigate crystallization pathways in the Ba-Ca-CO 3 -H 2 O system, with a focus on the transformation of amorphous calcium barium carbonate (ACBC) to balcite and subsequent decomposition into the equilibrium calcite (CaCO3) and witherite (BaCO 3 ) phases. Density functional theory calculations show that balcite is an unstable solid solution (Ca 1-x BaxCO 3 , R 3¯ m) in the range 0.17 < x < 0.5, but is accessible through the amorphous ACBC precursor for x ≲ 0.5, and predict its decomposition into calcite and witherite. We confirm this pathway experimentally but found demixing to proceed slowly and remain incomplete even after 9 months. Nucleation kinetics of balcite from ACBC was assessed using a microfluidic assay, where increasing barium content led to a surprising increase in the balcite nucleation rate, despite decreasing thermodynamic driving force. We attribute crystallization rates that dramatically accelerate with time to changes in interfacial structure and composition during coarsening of the amorphous precipitate. By carefully quantifying the thermodynamic and kinetic contributions in the multistep crystallization of a metastable carbonate, we produce insights that allow us to better interpret the formation and persistence of metastable minerals in natural and synthetic environments.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Synthesis of molecular metallic barium superhydride: pseudocubic BaH 12

Following the discovery of high-temperature superconductivity in the La–H system, we studied the formation of new chemical compounds in the barium-hydrogen system at pressures from 75 to 173 GPa. Using in situ generation of hydrogen from NH 3 BH 3 , we synthesized previously unknown superhydride BaH 12 with a pseudocubic (fcc) Ba sublattice in four independent experiments. Density functional theory calculations indicate close agreement between the theoretical and experimental equations of state. In addition, we identified previously known P6/mmm-BaH 2 and possibly BaH 10 and BaH 6 as impurities in the samples. Ab initio calculations show that newly discovered semimetallic BaH 12 contains H 2 and H 3 – molecular units and detached H 12 chains which are formed as a result of a Peierls-type distortion of the cubic cage structure. Barium dodecahydride is a unique molecular hydride with metallic conductivity that demonstrates the superconducting transition around 20 K at 140 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Barium ion sensing with IPG K + molecular probes

Fluorophores covalently bound to azacrown ether ionophores can be assembled into sensitive turn-on chemosensors. The size specificity and electron-rich nature of the ionophore's binding domain contribute to both selectivity and strong turn-on fluorescence sensing by various mechanisms when properly constructed. Aza-18-crown-6 ethers are quite selective for binding to K + and Ba 2+ , yet the more electron-withdrawing dicationic nature of barium imposes a larger electronic effect on turn-on fluorescent sensors. Barium chemosensors can be important for measuring soluble Ba 2+ in drinking water and have gained recent attention for their potential to enhance the detection of rare events in xenon decay. Here we quantify the capability of three chemosensors, marketed for biologically useful K + sensing, as effective probes for Ba 2+ ions. Here, we present measurements from bulk spectrofluorometry to characterize the system in aqueous solutions and demonstrate the usefulness of these species for low-background single-ion fluorescence microscopy, revealing new candidates for Ba 2+ sensing.

Miller, R. L. [Department of Chemistry and Biochem↗

DOE OSTI2020

Pressure-induced phase transition in barium hydride studied with neutron scattering

Barium hydride can undergo a structural phase transition from an orthorhombic phase to a hexagonal phase induced by high temperature or high pressure. This transition causes an immediate increase in the hydrogen diffusion rates by over an order of magnitude, and therefore, understanding the origin and details of such transition is of great interest not only for fundamental reasons but also for improving materials for future applications. In this work, the pressure evolution of the crystal structure was characterized using neutron powder diffraction up to a maximum pressure of 11.3 GPa. The pressure dependence of the unit cell volumes, lattice parameters, atomic sites, and compressibilities were determined for both phases. A structural phase transition occurred over a wide pressure range of P = 1.3 GPa–4.9 GPa. The transition to the higher density hexagonal phase reduced the volume per formula unit of BaD 2 by 13.6%, hence increasing the volumetric storage density. In addition, we investigated the hydrogen diffusion process using high pressure quasi-elastic neutron scattering up to 7.1 GPa. Our results show that the hydrogen mobility increases with pressure in the hexagonal phase. This work sheds light on the structural and dynamical aspects of barium hydride caused by the application of high pressure. Finally, the results may aid in the development of advanced metal hydride systems with increased hydrogen dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High-resolution spectroscopy of barium monofluoride: Odd isotopologues, hyperfine structure, and isotope shifts

Barium monofluoride (BaF) is a promising molecular species for precision tests of fundamental symmetries and interactions. We present a combined theoretical and experimental study of BaF spectra and isotope shifts, focusing in particular on the poorly understood odd isotopologues 137 BaF and 135 BaF. By comparing state-of-the-art ab initio calculations with high-resolution fluorescence and absorption spectroscopy data, we provide a benchmark for electronic structure theory and disentangle the hyperfine and rovibrational spectra of the five most abundant isotopologues, from 138 BaF to 134 BaF. The comprehensive knowledge gained enables a King plot analysis of the isotope shifts that reveals the odd-even staggering of the barium nuclear charge radii. It also paths the way for improved laser cooling of rare BaF isotopologues and crucially supports future measurements of nuclear anapole and Schiff moments.

Kogel, Felix [Univ. of Stuttgart (Germany)] (ORCID↗

DOE OSTI2020

Barium Chloride Based Pyrotechnic Compositions for Green Color Emissions

Here, we present research focusing on the green light emission using Barium chloride dihydrate (BaCl2.2H2O) as an emitter contrary to commonly used Ba(NO3)2, Ba(ClO3)2, BaCO3, etc. For this work, different compositions containing BaCl2.2H2O and other components acting as oxidant, fuel, etc. were made and analyzed using TGA and burning tests. The flame intensity was captured using a photocell attached with a green color filter. It was observed that the decomposition behavior and the flame intensity were strongly influenced by the ratio of barium chloride to the oxidizer and by the particle size of the pyrotechnic composition powder. Compositions having a higher amount of oxidizer were found to decompose faster and have a more intense flame color.

Kanitkar, Swarom↗

DOE OSTI2023

Structural Explanation of the Dielectric Enhancement of Barium Titanate Nanoparticles Grown under Hydrothermal Conditions

Abstract When synthesized under certain conditions, barium titanate (BaTiO 3 , BTO) nanoparticles are found to have the non‐thermodynamic cubic structure at room temperature. These particles also have a several‐fold enhanced dielectric constant, sometimes exceeding 6000, and are widely used in thin‐layer capacitors. A hydrothermal approach is used to synthesize BTO nanocrystals, which are characterized by a range of methods, including X‐ray Rietveld refinement and the Williamson–Hall approach, revealing the presence of significant inhomogeneous strain associated with the cubic phase. However, X‐ray pair distribution function measurements clearly show the local structure is lower symmetry than cubic. This apparent inconsistency is resolved by examining 3D Bragg coherent diffraction images of selected nanocrystals, which show the existence of ≈50 nm‐sized domains, which are interpreted as tetragonal twins, and yet cause the average crystalline structure to appear cubic. The ability of these twin boundaries to migrate under the influence of electric fields explains the dielectric anomaly for the nanocrystalline phase.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Influence of Borate on Sorption of Strontium and Barium to Calcium Silicate Hydrate - 20148

Radioactive waste with the decommissioning process at the Fukushima Daiichi Nuclear Power Plant (FDNPP), contains borate with relatively high concentration. As with general low-level wastes, such waste is also assumed the solidification with cementitious materials which calcium silicate hydrate (C-S-H) is one of the main components. In this study, the sorption behavior of strontium (Sr) ions and barium (Ba) ions to C-S-H in the presence of borate was examined by the sorption experiments without drying process. In the sorption experiments, C-S-H was synthesized by the mixture of calcium oxide, fumed silica and a solution with setting the Ca/Si molar ratios to 0.4, 0.8, 1.2 and 1.6. The total amount of a solid phase was 1.5 g, and the total volume of the solution containing borate and adsorbed ions (Sr or Ba) was 30 mL. The concentration of borate was set to 0 M or 0.6 M and the sodium/boron (Na/B) ratios was set to 0.2 or 1.0 by mixing boric acid and sodium hydroxide. The concentration of Sr ions or Ba ions was adjusted to 1 mM. The sorption period was set to 7 days. In the results, the sorption ratios of Sr ions and Ba ions for C-S-H exceeded 80% under all experimental conditions, although the sorption competition of cations with Na ions and the inhibition of the C-S-H formation with generating borate compounds observed by Raman spectroscopy might slightly reduce the sorption of them. These suggest that cationic radionuclides will be immobilized by C-S-H contained in the cements even in the presence of borate. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗