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Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study
The hydration and ion pair structure of Cl- ion in aqueous cesium chloride solutions at 0.5, 6 and 11 mol/kg (H2O) has been studied using Extended X-ray Absorption Fine Structure (EXAFS) at the Cl K-edge. The co-refinement of multiple EXAFS datasets shows the hydration structure of the free Cl- ion is consistent with previously reported studies. In concentrated solution the Cl- ion is strongly associated with the cation forming contact ion pairs with 1.6 and 2.8 Cs ions in 6 and 11 mol/kg aqueous CsCl, respectively. The fact that the degree of ion pairing of Cs-Cl is higher than that of both aqueous RbCl and RbBr at the same concentration is an interesting result as it deviates from the Collins’s law of matching water affinities. The reported Cs-Cl ion-pair structure provides a basis for the development and testing of improved interaction potentials leading to more realistic structures from molecular dynamics (MD) simulations. ACKNOWLEDGEMENT VTP was supported by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.99-2013.19. Work by JLF was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The PNC/XSD facilities at the Advanced Photon Source, and research at these facilities, are supported by DOE/BES, the Canadian Light Source and its funding partners, the University of Washington, and the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the DOE under Contract No. DE-AC02-06CH11357.
Systematic evaluation of fast neutron sensing with Cesium Hafnium Chloride
Cesium Hafnium Chloride (CHC) is a promising new scintillator for dual mode sensing of both neutrons and gamma-rays. The high chlorine content allows for both 35 Cl(n,p) 35 S and 35 Cl(n,α) 32 P reaction channels leading to reliable detection of fast neutrons. By utilizing pulse shape discrimination (PSD), these neutron interactions may be reliably separated from gamma-ray signals with a high figure-of-merit (FOM) after optimization of the PSD algorithm. Here, in this study, the PSD algorithm settings for CHC were systematically investigated using a bare 252 Cf and a lead shielded plutonium beryllium neutron source. It was found that the PSD algorithm settings affects both the FOM and the neutron detection efficiency, but a FOM as high as 4.5 for alpha particles was observed in one data processing scenario. Further, an intrinsic 5 parts per million alpha emitting contamination was observed in the sample, which we attribute to natural uranium.
Determination of activity coefficient of lanthanum chloride in molten LiCl-KCl eutectic salt as a function of cesium chloride and lanthanum chloride concentrations using electromotive force measurements
Not Available
A heat and mass transfer model for evaluation of damaged cesium chloride radiological sources
Radiological sources are vital to many applications, and typically contain byproducts from waste streams which decay over time to form complex mixtures of elements. Daughter products resulting from these decay processes can introduce complicating factors to the integrity and safety of the vessel that contains the radiological material. Sources containing cesium 137 ( 137 Cs) are of particular interest, because the decay of this isotope produces barium metal which reacts readily and exothermically with oxygen. This work employs physics-based numerical tools to examine the thermal response of a radiological source containing a mixture of cesium and barium in the event that vessel walls are damaged and atmospheric gases contact source material. A parametric study was conducted to determine the sensitivity of the response to various factors, including vessel geometry, source material age, the degree of vessel damage, and other parameters. Here, it was found that the peak temperatures that occurred within the source material strongly depend on these parameters, particularly vessel geometry and age, which determine whether a breach would be a relatively minor accident or a catastrophic incident. Finally, the model’s sensitivity to uncertain thermophysical properties is discussed.
High-Pressure Studies of Cesium Uranyl Chloride
Here, the pressure behavior of crystalline Cs 2 UO 2 Cl 4 has been explored using a diamond anvil cell. The uranyl fluorescence intensity decreases dramatically with increasing pressure. Using the O–U–O symmetric stretching frequency, an apparent linear decrease in bond length with increasing pressure was observed. A linear decrease in fluorescence intensity with increasing pressure was attributed to a large growth in the nonradiative relaxation, likely attributed to increased relaxation through phonon modes. Quantum theory of atoms in molecules calculations and ab initio wave function methods (CASSCF) support the U≡O bond in UO 2 2+ being highly sensitive to the bond distance, but negligibly affected by the U–Cl bond length.
Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.
First Principles Studies of the Dielectric Properties of Cesium Hafnium Chloride (Cs2HfCl6) as a Scintillating Material
Cesium Hafnium Chloride or CHC is a material of interest because its inherent scintillating properties, without the need of additional doping. First principles calculations are done using the Vienna Ab Initio Simulation Package (VASP). The dielectric spectrum is rendered in VASP; this makes it possible to perform optical calculations.
Influence of Kosmotrope and Chaotrope Salts on Water Structural Relaxation
The structural relaxation in water solutions of kosmotrope (structure maker) and chaotrope (structure breaker) salts, namely sodium chloride, potassium chloride, and cesium chloride, were studied through quasielastic neutron scattering measurements. We found that the collective dynamics relaxation time at the structure factor peak obtained using heavy water solutions shows a distinctively different behavior in the kosmotrope as opposed to the chaotrope solutions, increasing with the salt concentration in the former and decreasing in the latter. In both cases the trends are proportional to the concentration dependence of the relative viscosity of the solutions. Furthermore, these results indicate that kosmotropes and chaotropes influence the solution’s viscosity by impacting in opposite ways the hydrogen bond network of water, strengthening it in one case and softening it in the other.
Removal and Deactivation of Bond Sodium from Fast Reactor Blanket Materials
The disposition of sodium-bonded spent nuclear fuel and blanket materials in a repository is complicated by the presence of sodium metal that is used as a thermal bond between the uranium metal fuel and blanket slugs and their cladding. The concern is that the metallic sodium could react with water, producing explosive hydrogen gas, or could exhibit a pyrophoric character. Thus, experimental studies were performed to investigate and demonstrate the removal and deactivation of bond sodium from blanket material in a dry environment. Specifically, bond sodium was removed from unirradiated Fermi-1 blanket elements and an assembly via a melt-drain-evaporate process using elevated temperature and reduced pressure. The effectiveness of sodium metal removal from the blanket materials and their associated cladding was =99.9998%, based on post-test quantitative analyses. The separated sodium metal was collected and subsequently deactivated by reacting it in a molten state with a controlled addition of ammonium chloride particles atop a molten salt medium. In this process sodium chloride is formed and assimilates into the salt pool. The subsequent deactivation of the bond sodium produced a solid ingot of sodium chloride, potassium chloride, lithium chloride, and cesium chloride that was devoid of sodium metal based on post-test analyses of the salt product. Both the sodium removal and deactivation operations were conducted within a dry inert atmosphere enclosure. The results of this study substantiate a path forward for the disposition of sodium-bonded blanket materials, including 34 metric tons heavy metal in irradiated Fermi-1 blanket material currently stored at Idaho National Laboratory.
Crystal Growth of Cesium Hafnium Chloride (Cs2HfCl6) Scintillating Crystal
Crystal growth is the process where crystalline substance forms and increases in size through the addition of atoms, ions, or molecules. In this research we used the Bridgman technique to grow Cesium Hafnium Chloride (C2HfCl6). This technique is ideal for growing large volume crystal. Using a vertical furnace with two heating zones for heating and cooling. the material solidifies into a crystal as it slowly transitions from hot to cold zone.
Radioactive Cs behavioral analysis in the incinerator at garbage incineration - 15031
About 4.7 kg cesium 137 (Cs{sup 137}) and about 0.3 kg cesium 134 (Cs{sup 134}) were released to the atmosphere around Fukushima Prefecture by the accident of the Tokyo Electric Power Company Fukushima Daiichi nuclear power plant accompanying the Great Earthquake in East Japan, which occurred on March 11, 2011. In the general incineration system which a local government owns, the garbage to which radioactive cesium (Cs) adhered (less than 8000 Bq/kg) is incinerate usual time. Before incinerating the garbage to which radioactive Cs has adhered, we did the preliminary test. As a result, if a very special case is removed, it is checked by measurement that radioactive Cs is not released from an exhaust stack of general incineration system. Our research is the elucidation of the mechanism by which radioactive Cs contained in garbage is not again released to the atmosphere with combustion gas. Concretely, we focus on the agglomeration of Cs molecular and deposition of radioactive Cs particles to the ash particle that occurs at the time of refuse incineration. And we formulated the simulation model for analyzing this phenomenon. It is presumed from an analysis result that radioactive Cs is not re-releasing by the following reasons. First, radioactive cesium hydroxide (Cs(OH)) adhering to garbage changes to radioactive cesium oxide (CsO{sub 2}) by an incineration process. Furthermore, it changes to radioactive cesium chloride (CsCl) via Cs. CsCl and Cs(OH) molecules deposit to the surrounding incineration ashes (main ashes and fly ash), in form of agglomerations. About fly ash, agglomeration and deposition are occurrence from a combustion chamber to bag filter via flue and temperature reducing tower. All radioactive Cs deposits to fly ash and main ash particles in this process. Therefore, radioactive Cs is not re-released to the atmosphere with combustion gas. Also about the main ashes, the same phenomenon occurs. (authors)
Fundamental Study on Effects of Borate on the Sorption of Cesium ions to Calcium Silicate Hydrate - 18068
The effects of borate on the formation of calcium silicate hydrate (C-S-H) and the Cs sorption behavior were examined by the sorption experiments without drying process. C-S-H was prepared by mixing calcium oxide, fumed silica, and sodium-borate solution in a glove bag filled with nitrogen gas. The volume of sodium borate solution was 30 mL, in order to adjust the liquid/solid weight ratio to 20. The Ca/Si molar ratio of C-S-H was adjusted so as to be 0.4, 0.8, 1.2, and 1.6. The concentration of sodium borate was set to the range from 0 to 600 mM in the sample solution. The solution of cesium chloride was added to the each sample for setting the initial concentration of Cs ions to 1 mM. The samples were cured in a shaking chamber at 298 K and 120 strokes/min during 7 days. In addition, for estimating the curing-period dependencies, the curing period was set to the range from 0.5 to 28 days for the condition of 0 M or 400 M sodium borate. In the results, under the conditions of the borate concentration up to 200 mM, the sorption behavior of Cs ions to C-S-H was hardly different from those without borate, while the sorption ratio of Cs ions for the borate concentration of 400 mM or more decreased by down to 46% compared with the blank samples. However, the sorption ratio of Cs ions in the case of 400 mM borate increased and reached as much as that for the blank sample until 28 days. Besides, the Raman spectra of solid phase showed that the peak derived from boric acid or borate (calcium borate or calcium borosilicate hydrate) appeared under the high concentration conditions of borate, and the peak of the silica chain of C-S-H was weakened. Considering the practical concentration of borate and much longer period for the performance assessment of the solidified wastes, the immobilization properties for Cs ions of cementitious materials contained borate will be kept appropriately in the disposal system for low-level wastes. (authors)
Impurity-enhanced core valence luminescence via Zn-doping in cesium magnesium chlorides
Scintillators with faster timing capabilities are currently in high demand for use in radiation detection systems in the fields of nuclear and medical physics. The limited number of suitable materials that meet the performance criteria of next generation detection systems presents an opportunity for discovery of new fast scintillator materials. In this work, the effects of doping several ultrafast core-valence luminescent (CVL) scintillators with divalent Zn is explored. Three compounds are investigated – CsMgCl 3 , Cs 2 MgCl 4 , and Cs 3 MgCl 5 – and single crystals of each doped with 5 mol% Zn are grown via the Bridgman method. Additionally, mixing across the full range of concentrations (from 0 % to 100 % Zn) is explored in the Cs 2 Mg 1-x Zn x Cl 4 and Cs 3 Mg 1-x Zn x Cl 5 systems. For low concentrations of Zn, light yields of all three compounds are enhanced (by up to ~60 %) compared to the pure crystals, achieving what we believe to be the brightest known CVL, CsMgCl 3 :Zn 5 % (3400 ± 170 ph/MeV light yield). More importantly, Zn doping does not affect the ultrafast timing properties, with each composition maintaining a single-component decay time around 1–3 ns. A sub-100 ps coincidence time resolution (CTR) is also achieved with CsMgCl 3 :Zn 5 %. The results of this work reveal a new avenue towards obtaining brighter CVL materials, which could open up possibilities for more advanced ultrafast scintillators to be discovered moving forward.
Pressure-induced localisation of the hydrogen-bond network in KOH-VI
Using a combination of ab initio crystal structure prediction and neutron diffraction techniques, we have solved the full structure of KOH-VI at 7 GPa. Rather than being orthorhombic and proton-ordered as had previously be proposed, we find that this high-pressure phase of potassium hydroxide is tetragonal (space group I4/mmm) and proton disordered. It has an unusual hydrogen bond topology, where the hydroxyl groups form isolated hydrogen-bonded square planar (OH){sub 4} units. This structure is stable above 6.5 GPa and, despite being macroscopically proton-disordered, local ice rules enforce microscopic order of the hydrogen bonds. We suggest the use of this novel type of structure to study concerted proton tunneling in the solid state, while the topology of the hydrogen bond network could conceivably be exploited in data storage applications based solely on the manipulations of hydrogen bonds. The unusual localisation of the hydrogen bond network under applied pressure is found to be favored by a more compact packing of the constituents in a distorted cesium chloride structure.
Strength and texture of sodium chloride to 56 GPa
The strength and texture of sodium chloride in the B1 (rocksalt) and B2 (cesium chloride) phases were investigated in a diamond anvil cell using synchrotron X-ray diffraction in a radial geometry to 56 GPa. The measured differential stresses within the Reuss limit are in the range of 0.2 GPa for the B1 phase at pressure of 24 GPa and 1.6 GPa for the B2 phase at pressure of 56 GPa. A strength weakening is observed near the B1-B2 phase transition at about 30 GPa. The low strength of NaCl in the B1 phase confirms that it is an effective pressure-transmitting medium for high-pressure experiments to ~30 GPa. The B2 phase can be also used as a pressure-transmitting medium although it exhibits a steeper increase in strength with pressure than the B1 phase. Deformation induces weak lattice preferred orientation in NaCl, showing a (100) texture in the B1 phase and a (110) texture in the B2 phase. Lastly, the observed textures were evaluated by viscoplastic self-consistent model and our results suggest {110} <11¯0 > as the slip system for the B1 phase and {112} <11¯0 > for the B2 phase.