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At least 847 records · Page 47

Benzenesulfonamide Derivatives as Complexants and Extractants for Addressing the Mercury Problem at the Savannah River Site

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Its widespread use in medicinal and industrial applications makes it a common chemical exposure and environmental pollutant. It can exist in several forms which include: Metallic mercury (Hg{sup 0}), mercurous (Hg{sub 2}{sup 2+}), mercuric salts (Hg{sup 2+}), and organic mercury (e.g. CH{sub 3}Hg{sup +}), with the latter being the most toxic of all the species. Due to mercury's high toxicity, new approaches towards its detection has received significant attention in the scientific community. Mercury exposure at the Savannah River Site (SRS) has been a recent concern especially with increasing amounts of organic mercury in the saltstone. It originates mainly from its use as an acidic dissolution catalyst of aluminum cladding from target fuels within the uranium and plutonium processing operations [1]. It is present to an amount of about 60 metric tons in the high-level waste (HLW) tanks. Organic Mercury species have been found in low activity waste (LAW) at the site that eventually ends up in the saltstone. Therefore, there is a need for: i) Converting organic mercury to other less toxic forms and ii) Complexation and removal of Hg prior of disposal of LAW in saltstone. Various methods have been developed for selective sensing of mercury in the presence of other toxic metals. These methods include using ligands that can form organo-soluble metal complexes with different optical and spectroscopic properties that can be used for toxic metal sensing. In 2005, our group pioneered an ion-exchange extraction method, in which o-phenylenediamine-derived disulfonamides were used to complex and selectively extract and sense Pb{sup 2+} from aqueous solutions into an organic phase [2,3]. Herein, a disulfonamide and a bis-dansylamide have been shown to extract, complex and sense Hg(II). Ligand 1: The crystal structure of the disulfonamide-Hg complex confirms the complexation of Hg(II) with the ligand. Complexation was corroborated by the {sup 1}H-NMR spectra obtained after contacting solutions of various concentrations of Hg{sup 2+} with 2 mM ligand in chloroform. Distinct resonances are observed at Hg/L ratio of 0.5 that are also observed for the isolated 1:2 complex. In the presence of excess mercury, new resonances, as well as the movement of Et{sub 3}N resonances indicate the formation of a different Hg-sulfonamide-triethylamine complex, presumably having 1:1 Hg:L stoichiometry. The electronic spectra of aqueous phases after extraction show that there was no free ligand absorption at 0.5 eq of Hg, indicating a complete complexation. Complexation was also confirmed by the UV-visible titrations with Hg{sup 2+} at constant ligand concentration. pH-dependent extraction carried out shows that extraction of Hg(II) by ligand 1 was over 90% for most alkaline pHs. Ligand 2: The crystal structure of the Ligand 2 complex formed with Hg(OAc){sub 2} shows a remarkable coordination pattern with 4:2 metal:ligand stoichiometry. The fluorescent bis-dansyl disulfonamide derivative was found to complex and sense HgCl{sub 2} and Hg(OAc){sub 2} by demonstrating fluorescence quenching upon Hg(II) addition in comparison with other metals (Zn(II), Cd(II), Pb(II)). No were observed for Cu(II), Ag(I) and Co(II). We have shown the complexation of Hg(II) by a disulfonamide and a bis-dansyl disulfonamide ligand using several spectroscopic methods. Ligand 1 was able to extract mercury into chloroform and form a complex in the presence of excess mercury by synergistic complexation with triethylamine acting as a co-ligand. X-ray and NMR both confirm a 1:2 HgL{sub 2} stoichiometry. Ligand 2 can be used for sensing of Hg(II) as fluorescence quenching was observed after addition of Hg(II)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Polyethylene Glycol Crowder’s Effect on Enzyme Aggregation, Thermal Stability, and Residual Catalytic Activity

Protein stability and performance in various natural and artificial systems incorporating many other macromolecules for therapeutic, diagnostic, sensor, and biotechnological applications attract increasing interest with the expansion of these technologies. Here we address the catalytic activity of lysozyme protein (LYZ) in the presence of a polyethylene glycol (PEG) crowder in a broad range of concentrations and temperatures in aqueous solutions of two different molecular mass PEG samples (Mw = 3350 and 10000 g/mol). The phase behavior of PEG–protein solutions is examined by using dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS), while the enzyme denaturing is monitored by using an activity assay (AS) and circular dichroism (CD) spectroscopy. Molecular dynamic (MD) simulations are used to illustrate the effect of PEG concentration on protein stability at high temperatures. The results demonstrate that LYZ residual activity after 1 h incubation at 80 °C is improved from 15% up to 55% with the addition of PEG. The improvement is attributed to two underlying mechanisms. (i) Primarily, the stabilizing effect is due to the suppression of the enzyme aggregation because of the stronger PEG–protein interactions caused by the increased hydrophobicity of PEG and lysozyme at elevated temperatures. (ii) The MD simulations showed that the addition of PEG to some degree stabilizes the secondary structures of the enzyme by delaying unfolding at elevated temperatures. The more pronounced effect is observed with an increase in PEG concentration. This trend is consistent with CD and AS experimental results, where the thermal stability is strengthened with increasing of PEG concentration and molecular mass. Overall, the results show that the highest stabilizing effect is approached at the critical overlap concentration of PEG.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A New Parameterization of H2SO4/H2O Aerosol Composition: Atmospheric Implications

Recent results from a thermodynamic model of aqueous sulfuric acid are used to derive a new parameterization for the variation of sulfuric acid aerosol composition with temperature and relative humidity. This formulation is valid for relative humidities above 1 % in the temperature range of 185 to 260 K. An expression for calculating the vapor pressure of supercooled liquid water, consistent with the sulfuric acid model, is also presented. We show that the Steele and Hamill [1981] formulation underestimates the water partial pressure over aqueous H2SOI solutions by up to 12% at low temperatures. This difference results in a corresponding underestimate of the H2SO4 concentration in the aerosol by about 6 % of the weight percent at approximately 190 K. In addition, the relation commonly used for estimating the vapor pressure of H2O over supercooled liquid water differs by up to 10 % from our derived expression. The combined error can result in a 20 % underestimation of water activity over a H2SO4 solution droplet in the stratosphere, which has implications for the parameterization of heterogeneous reaction rates in stratospheric sulfuric acid aerosols. The influence of aerosol composition on the rate of homogeneous ice nucleation from a H2SO4 solution droplet is also discussed. This parameterization can also be used for homogeneous gas phase nucleation calculations of H2SO4 solution droplets under various environmental conditions such as in aircraft exhaust or in volcanic plumes.

Tabazadeh, Azadeh↗

Data-Driven Mapping of the Cesium Cadmium Bromide Phase Space Utilizing a Soft-Chemistry Approach

Soft-chemistry techniques provide a versatile approach to synthesizing inorganic materials under mild conditions, enabling access to compositions and structures that are challenging to achieve through traditional thermodynamically driven solid-state methods. However, these solution-based routes often result in phase competition, requiring precise control over reaction conditions to achieve selective product formation. While one-variable-at-a-time (OVAT) approaches have traditionally been used for phase selection, data-driven strategies are emerging as more efficient methods for navigating complex synthetic spaces. Ternary metal halides, such as cesium cadmium bromides (Cs–Cd–Br), are of growing interest due to their potential in wide and ultrawide band gap applications. Unlike the well-studied cesium lead halide phases, the compositional diversity and solution-based synthesis of ternary Cs–Cd–Br phases remain largely unexplored. This study systematically investigates the synthetic phase space of the Cs–Cd–Br system by constructing a data-driven phase map. Using a common set of precursors and a standardized experimental procedure, we successfully synthesize all four known Cs–Cd–Br phases—CsCdBr 3 , Cs 2 CdBr 4 , Cs 3 CdBr 5 , and Cs 7 Cd 3 Br 13 —each exhibiting distinct structures, morphologies, and optical properties. Our findings highlight the potential of soft-chemistry methods for expanding the library of ternary metal halides and provide key insights into the thermodynamic and kinetic factors governing phase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On the Combined Application of Raman Spectroscopy and Photoluminescence Spectroscopy for the Diagnostics of Multilayer Heterostructures

The results of studying GaInAs/GaInP/GaAs photodiode structures grown by metal–organic vapor-phase epitaxy are reported. A procedure for the diagnostics of such multilayer structures is developed. The procedure is based on the application of Raman spectroscopy in combination with photoluminescence spectroscopy in the mode of the lateral scanning of transverse cleavages. The compositions of the GaInAs and GaInP solid solutions are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Boundary Element Model for Assessing Large‐Scale Pressurization in Faulted Geological Storage Systems

Assessing large-scale pressurization at the regional scale—a possible outcome of large subsurface storage applications such as wastewater injection and geological carbon sequestration—presents significant computational challenges. These challenges are particularly pronounced when accounting for complex geologic structures with multiple reservoir and caprock layers, fault zones, and wells. This study introduces a computationally efficient model that integrates single-phase semi-analytical solutions with a boundary element (BE) approach. The model simulates pressure propagation in multilayered 3D systems, including vertical faults, caprock, basement, and confining units. We apply this new model to a representative scenario involving CO 2 injection near a partially sealing fault with verification against an independent two-phase flow model. Results demonstrate that our model accurately captures far-field pressure responses and that, outside the CO 2 plume zone, pressure predictions from single-phase and two-phase models are nearly identical. This supports the use of single-phase models like ours for efficient estimation of far-field pressure changes. Additionally, we demonstrate its effectiveness at a large scale, incorporating multiple wells and faults. With its ability to represent multiple wells, fault zones, and geological heterogeneity, our model is well suited for assessments of basin-scale pressurization. Its computational efficiency also makes it a promising tool for integration with optimization frameworks aimed at designing and managing injection strategies in faulted storage systems.

Cihan, A. [Lawrence Berkeley National Laboratory (↗

Lightweight single-phase Al-based complex concentrated alloy with high specific strength

Developing light yet strong aluminum (Al)-based alloys has been attracting unremitting efforts due to the soaring demand for energy-efficient structural materials. However, this endeavor is impeded by the limited solubility of other lighter components in Al. Here, we propose to surmount this challenge by converting multiple brittle phases into a ductile solid solution in Al-based complex concentrated alloys (CCA) by applying high pressure and temperature. We successfully develop a face-centered cubic single-phase Al-based CCA, Al 55 Mg 35 Li 5 Zn 5 , with a low density of 2.40 g/cm 3 and a high specific yield strength of 344×10 3 N·m/kg (typically ~ 200×10 3 N·m/kg in conventional Al-based alloys). Our analysis reveals that formation of the single-phase CCA can be attributed to the decreased difference in atomic size and electronegativity between the solute elements and Al under high pressure, as well as the synergistic high entropy effect caused by high temperature and high pressure. The increase in strength originates mainly from high solid solution and nanoscale chemical fluctuations. Our findings could offer a viable route to explore lightweight single-phase CCAs in a vast composition-temperature-pressure space with enhanced mechanical properties.

42 ENGINEERING↗

Physical Properties of Solid Solutions In{sub x}Al{sub 1–x}N

The phase diagrams and the results of studies of the GaN, AlN and InN ternary solid solutions grown using the magnetron sputtering, molecular beam epitaxy, and metalorganic vapour-phase epitaxy technologies and intended for the production of ultrahigh-frequency InAlN/GaN HEMT transistors are analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Backbone-free duplex-stacked monomer nucleic acids exhibiting Watson–Crick selectivity

We demonstrate that nucleic acid (NA) mononucleotide triphosphates (dNTPs and rNTPs), at sufficiently high concentration and low temperature in aqueous solution, can exhibit a phase transition in which chromonic columnar liquid crystal ordering spontaneously appears. Remarkably, this polymer-free state exhibits, in a self-assembly of NA monomers, the key structural elements of biological nucleic acids, including: long-ranged duplex stacking of base pairs, complementarity-dependent partitioning of molecules, and Watson–Crick selectivity, such that, among all solutions of adenosine, cytosine, guanine, and thymine NTPs and their binary mixtures, duplex columnar ordering is most stable in the A-T and C-G combinations.

59 BASIC BIOLOGICAL SCIENCES↗

Perovskite Oxide–Halide Solid Solutions: A Platform for Electrocatalysts

The successful integration or hybridization of perovskite oxides with their halide cousins would enable the formation of both multi-anionic and multi-cationic solid solutions with unique metal-ion sites and synergistic properties that could potentially surpass the performance of classic perovskites. However, such solid solutions had not been produced previously owing to their distinct formation energies and different synthesis conditions. Solid solutions combining perovskite oxides with fluorides were produced in this study by mechanochemical synthesis. The obtained perovskite oxide–halide solid solutions had highly mixed elements and valences, uniform element distributions, and single-phase crystalline structures. In this work, the solid solution with an optimized combination of oxides and fluorides exhibited enhanced catalytic performance in the oxygen evolution reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fabrication and properties of biodegradable ZnO nano-rods/porous Zn scaffolds

Highlights: • ZnO nano-rods/porous Zn scaffolds were fabricated successfully. • Compressive property of ZnO nano-rods/porous Zn scaffolds is not decrease obviously. • The ZnO nano-rods/porous Zn scaffolds have a good corrosion resistance in SBF. • The ZnO nano-rods/porous Zn scaffolds can efficiently induce Ca-P precipitation. • The ZnO nano-rods/porous Zn scaffolds have an excellent antibacterial activity. - Abstract: Biodegradable ZnO nano-rods/porous Zn scaffolds were successfully fabricated by treating the porous Zn scaffolds in NaCl solution at 80 °C. X-ray diffraction (XRD) analysis shows that the nano-rods in situ fabricated on the porous Zn scaffolds in NaCl solution are hexagonal ZnO phase. This result is also confirmed by the image of high resolution transmission electron microscope (HRTEM) and the analysis of X-ray photoelectron spectroscopy (XPS). Compressive tests suggest that the compressive mechanical properties of the ZnO nano-rods/porous zinc scaffolds do not decrease significantly compared with that of the porous Zn scaffolds without treating in NaCl solution. Immersion tests in simulated body fluid (SBF) show that the ZnO nano-rods/porous zinc scaffolds slightly gain in weight after 16 days of immersion. Moreover, these ZnO nano-rods/porous zinc scaffolds can efficiently induce Ca-P precipitation during immersion tests and show a good bioactivity. In addition, antibacterial tests imply that the ZnO nano-rods/porous zinc scaffolds have an excellent antibacterial ability against Escherichia coli and Staphylococcus aureus. However, the results of cytotoxicity tests of ZnO nano-rods/porous Zn scaffolds are not satisfactory.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

New Instrumentation for Phase Partitioning

Cells and molecules can be purified by partitioning between the two immiscible liquid phases formed by aqueous solutions of poly/ethylene glycol and dextran. Such purification can be more selective, higher yielding, and less destructive to sensitive biological materials than other available techniques. Earth's gravitational field is a hindering factor as it causes sedimentation of particles to be purified and shear-induced particle randomization. The present proposal is directed toward developing new instrumentation for performing phase partitioning both on Earth and in microgravity.

Harris, J. M.↗

Effect of Polymer Removal on the Morphology and Phase of the Nanoparticles in All-Inorganic Heterostructures Synthesized via Two-Step Polymer Infiltration

Polymer templates play an essential role in the robust infiltration-based synthesis of functional multicomponent heterostructures with controlled structure, porosity, and composition. Such heterostructures are be used as hybrid organic–inorganic composites or as all-inorganic systems once the polymer templates are removed. Using iron oxide/alumina heterostructures formed by two-step infiltration of polystyrene-block-polyvinyl pyridine block copolymer with iron and aluminum precursors from the solution and vapor-phases, respectively, we show that the phase and morphology of iron oxide nanoparticles dramatically depend on the approach used to remove the polymer. We demonstrate that thermal and plasma oxidative treatments result in iron oxide nanoparticles with either solid or hollow morphologies, respectively, that lead to different magnetic properties of the resulting materials. Our study extends the boundaries of structure manipulations in multicomponent heterostructures synthesized using polymer infiltration synthesis, and hence their properties.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Crystal chemistry and phase equilibria of the CaO-½Ho 2 O 3 -CoO z system at 885 °C in air

Ini this work, the phase equilibrium diagram of the CaO-½Ho 2 O 3 -CoO z system was determined at 885 °C in air. This diagram offers compatibility relationships in the ternary oxide system that are essential for processing and for the understanding of properties of several thermoelectric phases in the system. Four three-phase regions and three solid solution tie-line regions were determined in the CaO-½Ho 2 O 3 -CoO z system. In the CaO-Ho 2 O 3 system, while a small solid solution region was identified for (Ho 1-x Ca x )O (3-z)/2 (0 ≤x ≤ 0.14), Ho was not present in the Ca site of CaO. Neither the reported Ho2CoO4 phase in the Ho 2 O-CoO z system nor the Ca-doped (Ho 1+x Ca1-x)CoO 4-z phase was present at 885 °C. No solid solution of the distorted perovskite, (Ho 1-x Cax)CoO 3-z , was established at this temperature. The CaO-CoO z system consists of two calcium cobaltate thermoelectric compounds. The 2D thermoelectric oxide, (Ca 3-x Ho x )Co 4 O 9-z (0 ≤x ≤ 0.5), has a misfit layered structure, and the 1D Ca 3 Co 2 O 6 consists of chains of alternating CoO 6 trigonal prisms and CoO 6 octahedra. Ca 3 Co 2 O 6 was found to be a stoichiometric compound. A comparison of the phase diagrams of the CaO -½ R 2 O 3 -CoO z (R = La, Nd, Eu, and Ho) systems is given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Role of the Reference Bus in Three-Phase State Estimation

As more and more renewable energy sources are being connected to the power grid at lower voltage levels, closer monitoring of distribution networks is becoming a necessity. This is accomplished by state estimation and deployment of Distribution Management Systems (DMS). Distribution feeders are typically untransposed with unbalance loads. Thus, their modeling and analysis show significant differences compared to those for transmission networks. This paper focuses on the state estimation problem and its formulation for unbalanced distribution systems. Specifically, it is concerned about the modeling and solution of three-phase networks without a fully balanced bus to be selected as the angle reference. It is shown that best results will be obtained via the use of a virtual symmetrical bus. Validation of the proposed formulation is carried out by simulations.

Langner, A. L.↗

The Element Composition Variation in Lead Zirconate Titanate upon the Ion-Plasma Deposition: Experiment and Simulation

The element composition modification is experimentally studied in PZT thin films obtained via the RF magnetron sputtering with variable working gas pressure. The experimental data were interpreted through the statistic simulation of thermalization and diffusion of sprayed Pb, Zr, and Ti atoms during the ion-plasma deposition of PZT thin films. The simulation data are shown to adequately describe (within the limits of 5%) the change in element composition at various pressures of the gas environment. The study conducted enables one to produce PZT thin films with a set element composition, which is essential for optimizing the electric and physical properties of solid solutions at the morphotropic phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Investigation of Perchlorate/Iron Phase Mixtures as A Possible Source of Oxygen Detected by the Sample Analysis at Mars (SAM) Instrument in Gale Crater, Mars

The Sample Analysis at Mars (SAM) instrument onboard the Curiosity rover detected O2 and HCl gas releases from the Rocknest (RN) eolian bedform and the John Klein (JK) and Cumberland (CB) drill hole materials in Gale Crater. Chlorinated hydrocarbons have also been detected by the SAM quadrupole mass spectrometer (QMS) and gas chromatography/mass spectrometer (GCMS). These detections along with the detection of perchlorate (ClO4-) by the Mars Phoenix Lander's Wet Chemistry Laboratory (WCL) suggesting perchlorate is a possible candidate for evolved O2 and chlorine species. Laboratory thermal analysis of individual per-chlorates has yet to provide an unequivocal temperature match to the SAM O2 and HCl release data. These detections along with the detection of perchlorate (ClO4-) by the Mars Phoenix Lander's Wet Chemistry Laboratory suggested perchlorate is a possible candidate for evolved O2 and chlorine species. Laboratory thermal analysis of pure perchlorates has yet to provide an unequivocal temperature match to the SAM O2 and HCl release data. Analog laboratory analysis of iron mineralogy detected in Gale materials that was physically mixed with Ca- and Mg-perchlorate has been shown to catalyze lower O2 release temperatures and approach some SAM O2 release data. Instead of physical mixtures used in previous work, the work presented here utilized perchlorate solutions added to Fe phases. This technique allowed for perchlorate to come in closer contact with the Fe-phase and may more closely mimic Mars conditions where humidity can increase enough to cause deliquescence of the highly hygroscopic perchlorate phases. The objective of this work is to: 1) Utilize a laboratory SAM analog instrument to evaluate the O2 release temperatures from Mg- and Ca-perchlorates solutions applied to Fephases detetected in Gale Crate; and 2) Determine if perchlorate solutions can provide improved matches with the SAM O2 temperature release profiles.

Sutter, B.↗