bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thermodynamic model for the solubility of ThO2(am) in the aqueous Na+-H+-OH--NO3
--H2O-EDTA system
Authors: Xia Yuanxian , Felmy Andrew R. , Rao Linfeng , Wang Zheming , Hess Nancy J. 
Published: December 2003

Abstract
The solubility of ThO2(am) in the aqueous Na+-H+-OH--NO3
--H2O-EDTA system as a function of pCH⁺ (= -log[H+]) and variable NaNO3 (0.5M to 6.0M) has been determined. The experimental observations show that between pCH⁺ values 4.2 to 8.2, a stoichiometric 1:1 Th-EDTA complex forms that completely saturates the added chelate concentration. Th concentrations then decrease linearly with increasing pCH⁺ at pCH⁺>9.0. These changes in solubility are not predicted by currently available thermodynamic models. The ion-interaction model of Pitzer was used to interpret these solubility data. Thermodynamic analysis indicates that the speciation under basic conditions is dominated by monomeric mixed Th-OH-EDTA complexes. X-ray absorption near-edge spectroscopy confirmed the absence of the higher order ( e.g. dimeric) species. The equilibrium constants for the following reactions were determined from analysis of the solubility data: ThO2(am) + EDTA4- + 2H2O ↔ Th(OH)2EDTA2- + 2OH-, log K = -6.0; and ThO2(am) + EDTA4- + 2H2O ↔ Th(OH)3EDTA3- + OH-, log K∼-7.5. Pitzer ion-interaction parameters for the Th(OH)2EDTA2- and the Th(OH)3EDTA3- species were calculated. It was also determined that the solubility method for examining the complexation of tetravalent actinides with EDTA is limited to relatively high aqueous EDTA concentrations, relative to the amount of ThO2(am) precipitate, owing to the adsorption of the EDTA chelator by the solid phase.
Electrochemical dissolution of simulated "white inclusions". Kinetics and material balance for Mo, Re, Ru metals and their alloys during electrochemical dissolution in nitric acid
Authors: Maslennikov A. , Fourest B. , David F. , Masson M. 
Published: December 2003

Abstract
The kinetics of pure Mo, Re and Ru metals, as well as their alloys 52.5at. Mo – 47.5at. Re and 90at. Mo – 10at. Ru electrochemical dissolution during potential controlled electrolysis at a temperature T=25 °C in 0.5–6.0M HNO3 solutions were studied. The dissolution kinetics for all metal and alloy electrodes under study were found to be of zero order vs. metal concentration in the electrolyte. Rate constants for Mo electrochemical dissolution increased from 1.68×10-3 to 5.99×10-3mol cm-2h-1 with the growth of HNO3 concentration in the electrolyte from 0.5 to 4.0M. Further increase of the acid concentration in the solution to 6.0M did not result in the acceleration of Mo electrochemical dissolution. Rate constants of Re and Ru metals electrochemical dissolution increased monotonously from 4.27×10-4 to 1.7×10-3mol cm-2 h-1 for Re and from 1.28×10-4 to 1.61×10-3mol cm-2 h-1 for Ru with the rise of HNO3 concentration from 0.5 to 6.0M. Dissolution of Mo-Re and Mo-Ru alloys was congruent. With the increase of HNO3 concentration in the electrolyte from 0.5 to 6.0M, the dissolution rate constant of Mo-Re alloy was increasing from 1.33 to 7.60×10-3mol(Mo+Re)cm-2h-1. Maximum rates of Mo-Ru alloy electrochemical dissolution from 2.21×10-3 to 3.28×10-3mol(Mo+Ru)cm-2 h-1 were observed in 2.0–4.0M HNO3 at the electrolysis potential E=1.6V/SCE. The main electrochemical and chemical processes occurring at the metal and alloy electrodes and resulting in the metals dissolution are pointed out.
Np(V) cation–cation interactions. A new contribution from EXAFS spectroscopy?
Authors: Den Auwer Christophe , Grégoire-Kappenstein A. C. , Moisy Ph. 
Published: December 2003

Abstract
Actinide cation–cation complexes in aqueous solution have long been a subject of interest. Since the former work of Sullivan et al., several complexes of this type have been discovered, all of them involving an actinide(V) oxocation and either another actinide oxocation or a transition metal cation. Although many studies have been devoted to the structure analysis of such complexes, they have been lacking evidences for the definition of a structural model. In this report, EXAFS spectroscopy has been tentatively used, considering two possible interaction modes: bridging or linear Np–Np interaction.
A method for understanding characteristics of multi-dimensional hypersurfaces, illustrated by energy and powder profile R-factor hypersurfaces for molecular crystals
Authors: Turner G. W. , Tedesco E. , Harris K. D. M. , Johnston R. L. , Kariuki B. M. 
Published: December 2003

Abstract
A method is described for determining general sections through multi-dimensional hypersurfaces, in which the values of all the variables that define the hypersurface are allowed to vary simultaneously. The method is general, in the sense that any trajectory through any specified point on the hypersurface may be readily defined. The application of this method is illustrated through a comparison of the energy and powder profile R-factor hypersurfaces for the β phase of L-glutamic acid.
Incommensurately modulated Nowotny Chimney-ladder phases: Cr1-xMoxGe∼1.75withx= 0.65 and 0.84
Authors: Rohrer F. E. , Lind H. , Eriksson L. , Larsson A.-K. , Lidin S. 
Published: December 2003

AbstractThe crystal structures of two new ternary, incommensurately modulated phases in the Cr/Mo/Ge system, Cr1-xMoxGe∼1.75withx= 0.65 and 0.84, have been refined using the same composite approach as for the earlier reported compounds, (Mo/Rh)11Ge18and (Mo/Rh)13Ge22, from the Mo/Rh/Ge system. The composite model consists of a rather stable diamond-like transition metal substructure and a helical main group element arrangement. The same super space group pair,W:P4/nnc: q1̅q1P:I41/amd: 11̅ss, the same positions and modulation waves were used. The refinements of the new phases in the Cr/Mo/Ge system converged rapidly toR-values below 5% with GOF of 2.53 and 3.71, respectively. Each structure is built by two sub lattices with the parameters -a,cxand the modulation vectorqx- for Ge anda,cTand qTfor the transition metals. The refined data forx= 0.65 are found to bea= 5.935(2),cx= 2.770(1),cT= 4.839(1),qx= 0.428 [001]*,qT= 0.253 [001]* and forx= 0.84,a= 5.963(1),cx= 2.786(1),cT= 4.875(1),qx= 0.430 [001]*,qT= 0.264 [001]*. It is clearly shown the composite approach is applicable to different chimney-ladder compounds, even though they have quite different compositions and henceq-vectors.
The LT phase of Cs3Bi2I9
Authors: Arakcheeva A. V. , Chapuis G. , Meyer M. 
Published: December 2003

Abstract
The low temperature (LT) modification of Cs3Bi2I9 has been refined to R(F) = 0.055 on the basis of X-ray diffraction measurements at T = 130 K from a twin crystal with six fractions connected by 3-fold axis and m-planes symmetry operations. Data were collected on a KM4CCD diffractometer; MoKα
-radiation; 1769 independent reflections with F > 4σ(F) were obtained. Below the LT phase transition each reflection were split. The absorption correction was accounted for by the Gaussian integration method. The parameters of the monoclinic unit cell are: a = 8.346(8), b = 14.47(1) and c = 21.10(1) Å, β = 91.00(7)°; space group C2/c. The structure of the monoclinic LT phase is slightly distorted in comparison to the hexagonal RT phase (a
m = a
h; b
m = 2a
h + b
h, c
m = -c
h). The phase transition at T = 218 K between the RT and LT modifications is reversible. The additional maxima observed in the Fourier-syntheses are associated with coherent parts in domains belonging to various twin fractions. The nature, the probable structure and the temperature variations of the domain boundaries are considered and discussed. It is suggested that the specific effect observed on 127I NQR spectra for the LT modification between 205 < T K < 218 may be due to the incommensurate nature of the domain boundaries.
Ca2Ga2O5: a new high pressure oxogallate
Authors: Kahlenberg V. , Shaw C. S. J. 
Published: December 2003

Abstract
Single crystals of Ca2Ga2O5 have been synthezised in a piston cylinder apparatus at 1250°C/2.5 GPa from precursors prepared by solid state reactions. The crystal structure has been investigated by X-ray diffraction methods. The compound crystallizes in the orthorhombic space group I2mb (a = 5.3525(1)Å, b = 14.6666(1)Å, c = 5.5651(1)Å, V = 436.88(1)Å3, Z = 4, D
calc=4.56 g cm-3 and is isotypic with Ca2FeAlO5 (Brownmillerite) and Ca2Al2O5. Basic building units of Ca2Ga2O5 are (1) layers of perovskite type corner connected GaO6-octahedra and (2) sheets comprised of zweier single chains of GaO4-tetrahedra. The alternate stacking of the two building units results in a threedimensional framework in which the calcium cations are incorporated for charge compensation. Dicalcium gallate is the first structurally characterized representative of a double oxide in the system CaO - Ga2O3showing a sixfold coordination of Ga3+.
Na4Ge7O16·6H2O and Na2.6Rb0.8H0.6Ge7O16·6H2O refined from powder synchrotron X-ray diffraction data
Authors: Roberts M. A. , Fitch A. N. 
Published: December 2003

Abstract
Stirring the microporous germanate Ag4Ge7O16·6H2O in aqueous sodium chloride solution leads to a fully-ion-exchanged product Na4Ge7O16·6H2O, space group R3m, Z = 1 with a = 7.759(3) Å, α = 89.08(2)°, V = 466.9 Å3. Similar treatment of Rb3HGe7O16·3H2O yields a partially-ion-exchanged material, Na4-

x

-

y
Rb
x
H
y
Ge7O16·nH2O, (x = 0.80(4), y ≈ 0.6, n ≈ 6), with a = 7.759(5) Å, α = 89.53(4)°, V = 467.0 Å3. The disordered structures have been refined using the Rietveld method from powder synchrotron X-ray diffraction data. The relationship between the structures of the two materials is discussed.
The crystal structure of α-Bi5O7I
Authors: Eggenweiler U. , Ketterer J. , Keller E. , Krämer V. 
Published: December 2003

Abstract
The structure of α-Bi5O7I, synthesized by the addition of a diluted H[BiI4] solution to 5N KOH, has been determined. α-Bi5O7I crystallizes with space group Ibca, Z=8, a=16.265(2), b=5.3439(6), c=23.020(3) Å. It shows a close relationship to the structure of BiOI. The chemical reaction which leads to the synthesis of α-Bi5O7I is discussed in the light of this relationship.
Crystal structure of 1,3,5-triphenyl-2-pyrazoline: a case of spontaneous resolution
Authors: Foces-Foces C. , Jagerovic N. , Elguero J. 
Published: December 2003

Abstract
The crystal structure of 1,3,5-triphenyl-2-pyrazoline has been determined. Although the absolute configuration could not be established, the compound is enantiomerically pure. The 43 structures of pyrazolines, neutral or salts, found in the Cambridge Structural Database have been classified according to their diastereogenic properties.
A review of accident models and incident analysis techniques
Authors: Wong Lawrence M. , Pawlicki Todd 
Published: February 2025

AbstractThis review article aims to provide an overview of accident models and incident analysis techniques in the context of radiation oncology. Accident models conceptualize the mechanisms through which accidents occur. Chain‐of‐event models and systemic models are two main categories of accident models and differ in how accident causation is portrayed. Chain‐of‐event models focus on the linear sequence of events leading up to an accident, whereas systemic models emphasize the nonlinear relationships between the components in a complex system. The article then introduces various incident analysis techniques, including root cause analysis (RCA), London Protocol, AcciMap, and Causal Analysis Based on Systems Theory (CAST), which are based on these accident models. The techniques based on the chain‐of‐event model can be effective in identifying causal factors, safety interventions, and improving safety. The other techniques based on the systemic models inherently facilitate an examination of how the influence of personal conditions, environmental conditions, and information exchange between different aspects of a system contributed to an accident. To improve incident analysis, it is essential to translate unsafe human behavior into decision‐making flaws and the underlying contextual factors. Where resources allow, it is also crucial to systematically link frontline contributions to organizational and societal aspects of the system and incorporate expertise in safety science and human factors into the analysis team. The article also touches on related concepts such as Perrow's Normal Accident Theory (NAT), Functional Resonance Analysis Method (FRAM), and Bowtie Analysis, which are not based on specific accident models but have been used for safety improvement in radiation oncology. Overall, different incident analysis techniques have strengths and weaknesses. Taking a systems approach to incident analysis requires a shift from linear thinking to a more nuanced understanding of complex systems. However, the approach also brings unique value and can help improve safety as radiation oncology further gains complexity.
Revealing the Triangular Entanglement of Hydrogen Bond Network via Kosmotropic Effect for Durable Aqueous Zinc‐Ion Batteries
Authors: Liu Chang , Xie Dan , Tao Fang‐Yu , Diao Wan‐Yue , Yu Hong , Gahungu Godefroid , Li Wen‐Liang , Wu Xing‐Long , Zhang Jing‐Ping 
Published: February 2025

AbstractRegulating the H‐bond network between H2O molecules has been regarded as an effective strategy to reconfigure the chemical environment at the electrode/electrolyte interface (EEI), but the intrinsic relationship between hydrogen‐bond (H‐bond) network, solvation structure, and EEI in electrolyte remains unclear. To this end, three additives with the same carbon skeleton but different hydroxyl functional groups are chosen to unlock their triangular relationship. Experimental and theoretical calculations demonstrate that 2‐methyl‐1,3‐propanediol (MP) molecules bearing their strong kosmotropic effect and modest steric‐hindrance effect not only form a strong and stable H‐bonds network by breaking the original H‐bond network of electrolyte but also reconstruct the solvation structure of Zn2+, predominantly inhibiting the H2O‐triggered side reactions. Meanwhile, the synergistic effect of the hydroxyl functional groups in the same direction on the MP molecules ensures stable adsorption at EEI, promoting uniform Zn2+ diffusion and deposition. Consequently, the assembled Zn||Zn symmetric cell provides 3000 h of cycle life (0.5 mA cm−2, 0.5 mAh cm−2) in the ZnSO4+MP electrolyte, and Zn||Cu asymmetric cell maintains a high CE of 99.41% after 1000 cycles at 1 mA cm−2, 1 mAh cm−2. The full cell with ZnSO4+MP electrolyte exhibits excellent rate capability and satisfactory discharge‐specific capacity.
Biomimetics‐Driven Design of Micron‐Sized SiO Composites for High‐Performance Lithium‐Ion Batteries
Authors: Xu Weilan , Sun Zhefei , Tang Cheng , Cheng Zhongling , Sun Weiwei , Du Aijun , Zhang Qiaobao , Wu Minghong , Zhang Haijiao 
Published: February 2025

AbstractMicron‐sized SiO‐based materials have attracted extensive attention in lithium‐ion batteries due to high theoretical capacity and low‐cost. However, their development is seriously hampered by the large volume change and low conductivity of SiO. Herein, by combining the theoretical prediction with biomimetics‐driven design concept, a unique chloroplast‐like SiO@N‐doped carbon‐carbon coated SnO2 (denoted as SiO‐NC@SnO2‐C) integrative composite is presented through a facile one‐pot hydrothermal route. The resultant SiO‐NC@SnO2‐C anode for lithium‐ion storage shows a high reversible capacity of 1209 mA h g−1 at 0.2 A g−1 after 160 cycles and an outstanding rate capability of 722.7 mA h g−1 at 5 A g−1. In situ TEM technique and cross‐sectional SEM images reveal that the cavity formed in the composite, the flexible carbon interlayer, and glucose‐derived carbon outer layer together play crucial roles in alleviating the volume expansion and improving the structural stability of the electrode. In situ Raman spectra further verify that the highly reversible structure of SiO‐NC@SnO2‐C is responsible for its superior stability. Importantly, the SiO‐NC@SnO2‐C composite also shows an excellent reversible lithium storage capacity of 92.9 mA h g−1 with a 73% of capacity retention after 100 cycles at 1 C in full‐cells.
Integration of Boron Nitride Into Tin‐Enriched SnSe2 for a High‐performance Thermoelectric Nanocomposite with Optimized Electrical Transport and Mechanical Properties
Authors: Chen Yue‐Xing , Nisar Mohammad , Qin Wenning , Xu Zhuoming , Danish Mazhar Hussain , Li Fu , Liang Guangxing , Ge Zhen‐Hua , Luo Jingting , Zheng Zhuanghao 
Published: February 2025

AbstractThermoelectric materials with high figures of merit are essential for efficient energy conversion and cooling applications. This study integrates boron nitride (BN) into tin‐enriched SnSe₂ to form a multi‐phase composite with synergistic thermoelectric and mechanical properties. The incorporation of BN into SnSe2 offers the dual benefit of optimizing both carrier concentration and carrier mobility. Notably, the BN/SnSe2 composite exhibits a significant increase in the Seebeck coefficient, attributed to an increased bandgap and electronic density of states near the Fermi level, as corroborated by density functional theory calculations. Consequently, an impressive power factor of 940 µWm−1K−2 is achieved for the sample with a mere 0.8 wt.% BN content. This power factor enhancement, coupled with a notable ≈37% reduction in lattice thermal conductivity due to increased phonon scattering from lattice strain induced by Se vacancies, contributes to a remarkable ZTmax value of 0.68 at 767 K, exceeding the performance of pristine SnSe2 by ≈76%. Additionally, BN enhances stress distribution and deformation behavior, improving stability and reliability under diverse thermal and mechanical conditions. This study demonstrates an effective approach for advancing SnSe₂ thermoelectric materials and provides a foundation for composite design and energy band engineering to achieve high‐performance thermoelectric devices.
Improving the Scintillation Performance of PEA2PbBr4 Through Zn2+ and Sb3+ Interstitial Doping Strategy
Authors: Xiang Zehui , Chen Jian , Huang Tuchen , Shen Fengzhao , Chen Xin , Wang Jun , Wei Yuehuan , Wang Wei , Cao Hongshuai , Ouyang Xiaoping , Gao Jun 
Published: February 2025

AbstractOrganic‐inorganic halide 2D perovskite single crystals have recently emerged as promising scintillators for gamma (γ) rays and fast neutrons (nf) detection. However, their energy resolution in γ‐rays detection still significantly lags behind that of perovskite semiconductor detectors. Improving crystal defects and enhancing light yield to optimize light output detected by the photomultiplier tube are crucial strategies for addressing this issue. Herein, it is demonstrated that Zn2+ and Sb3+ cation interstitial doping strategy can effectively reduce internal defects within the phenylethylammonium lead bromide (PEA2PbBr4) crystal by regulating lattice expansion. This approach also suppresses light loss caused by exciton‐exciton annihilation and accelerates electron‐hole recombination processes, optimizing both the luminescence intensity and decay lifetime of the scintillator. The Zn2+ and Sb3+ doping PEA2PbBr4 scintillator achieve an optimal energy resolution of 4.84% and 5.65% at 662 keV for the photopeak, respectively. Additionally, in the 241Am‐Be field, effective identification of nf and γ‐rays around 1100 keVee is achieved using a pulse shape discrimination (PSD) method, with the figure of merit (FOM) being 0.85 and 1.03, respectively. This work provides a reliable new approach for optimizing the scintillation performance of 2D perovskite and promotes the application of 2D perovskite scintillator in γ‐rays and nf detection.
Stepwise Coordination Engineering of Pt1/Au25 Dual Catalytic Sites with Enhanced Electrochemical Activity and Stability
Authors: Xiao Xiangyu , Li Pei‐Hua , Tang Liang , Wu Deli , Xia Huarong , Song Zong‐Yin , Zhao Yong‐Huan , Liang Bo , Yang Meng , Tang Rui , Yao Jingyi , Huang Xing‐Jiu , Chen Xiaodong , Lei Zhendong 
Published: February 2025

AbstractDual‐site catalysts hold significant promise for accelerating complex electrochemical reactions, but a major challenge remains in balancing high loading with precise dual‐site architecture to achieve optimal activity, stability, and specificity simultaneously. Herein, a strategy of stepwise targeted coordination engineering is introduced to co‐anchor Pt single atoms (Pt1, 1.41 wt.%) and Au25(SG)18 nanoclusters (Au25, 18.92 wt.%) with high loadings on graphitic carbon nitride (g‐C3N4). This approach ensures that Pt1 and Au25 occupy distinct surface sites on the g‐C3N4 substrate, providing excellent stability and unprecedented electrochemical activity. In the catalysis of As(III), a sensitivity of 8.32 µA ppb−1 is achieved, more than double the previously reported values under neutral conditions. The enhanced detection limit (0.2 ppb) is crucial for monitoring water quality and protecting public health from arsenic contamination, a significant environmental and health risk. Furthermore, the formation of Pt─As and As─S bonds facilitates the easier breakage of As─O bonds, thereby lowering the reaction barrier energy of the rate‐determining step and significantly enhancing arsenious acid catalysis efficiency. These results not only offer an intriguing strategy for constructing highly efficient heterogeneous dual‐site catalysts but also reveal the atomic‐scale catalytic mechanisms that drive enhanced catalytic efficiency.
Aggregation‐Mediated Photoacoustic/NIR‐II and Photodynamic Properties of pH‐Reversible Thiopyrylium Agents: A Computational and Experimental Approach
Authors: Liu Yishen , Zhang Zhiyun , Hou Xiaowen , Ding Qihang , Zeng Silue , Shen Hanchen , Gong Wanxia , Ding Taotao , Mahmood Zafar , Zeng Xiaodong , Ren Bingtao , Hu Wenbo , Hong Xuechuan , Ding Dan , Xiao Yuling 
Published: February 2025

AbstractAggregation profoundly influences the photophysical properties of molecules. Here, a new series of thiopyrylium‐based hemicyanine near‐infrared II (NIR‐II) fluorophores is developed by meticulously adjusting their aggregation states. Notably, the star molecule HTPA exhibits a remarkable pH‐responsive behavior and a significant increase in photoacoustic (PA) intensity when aggregated. Additionally, their behavior and pH reversibility during aggregation formation are systematically investigated, including computational optimization, femtosecond transient absorption spectroscopy, NMR analysis, and single crystal analysis. Finally, an innovative “off ” nanoparticle specifically is designed for effective tumor‐targeted PA/NIR‐II dual‐modal imaging and photodynamic therapy by utilizing a pH‐responsive polymer. The signal‐to‐background ratio (SBR) of PA signals significantly increased to 169 in the region of interest (ROI) in the mouse model when irradiated at 1064 nm. These findings not only provide a promising avenue for future studies of NIR‐II small molecules but also pave the way for significant advances in the field of integrated cancer diagnosis and therapy.