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A surfactant's equilibrium spreading pressure (ESP) is the maximum decrease in surface tension achievable at equilibrium below the Krafft point. Difficulties in measuring the ESP have been noted previously but no well-established experimental protocols to overcome them exist. We present a case study of three solid amphiphiles with different propensities to spread on the air–water interface. Starting with the partially water soluble n-dodecanol (C12H25OH), which spreads instantaneously. The strong Marangoni flows associated with the spreading result in the dislocating of the Wilhelmy plate or crystals attaching to it. A temporary mechanical barrier in front of the spreading crystals mitigates the flows disturbing the plate. Presaturating the subphase with the amphiphile prevents the establishment of dynamic steady states, reduces the standard error by a factor of three and causes faster equilibration. The perfluoroalkylated analog of dodecanol (11:1 fluorotelomer alcohol, C11F23CH2OH) is slow spreading. With surfactant crystals on the interface, the surface pressure reaches a pre-equilibrium plateau within an hour, followed by equilibration on day-long timescales. We show that it is better to estimate the ESP by averaging the values of multiple pre-equilibrium plateaus rather than waiting for equilibrium to be established. Finally, the nonspreading amphiphile DPPC exhibits a large barrier for the mass transfer from the DPPC crystal to the aqueous surface. This was overcome by introducing a volatile, water-immiscible solvent deposited on the surface next to the crystals to facilitate the spreading process and leave behind a monolayer. [ABSTRACT FROM AUTHOR]

Achieving diffraction‐limited performance in fourth‐generation synchrotron radiation sources demands monochromator crystals that can preserve the wavefront across an unprecedented extensive range. There is an urgent need for techniques of absolute crystal diffraction wavefront measurement. At the Beijing Synchrotron Radiation Facility (BSRF), a novel edge scan wavefront metrology technique has been developed. This technique employs a double‐edge tracking method, making diffraction‐limited level absolute crystal diffraction wavefront measurement a reality. The results demonstrate an equivalent diffraction surface slope error below 70 nrad (corresponding to a wavefront phase error of 4.57% λ) r.m.s. within a nearly 6 mm range for a flat crystal in the crystal surface coordinate. The double‐edge structure contributes to exceptional measurement precision for slope error reproducibility, achieving levels below 15 nrad (phase error reproducibility < λ/100) even at a first‐generation synchrotron radiation source. Currently, the measurement termed double‐edge scan (DES) has already been regarded as a critical feedback mechanism in the fabrication of next‐generation crystals. [ABSTRACT FROM AUTHOR]

We present direct evidence, for the first time, for the flash‐induced generation of crystal defects in single‐crystal cubic zirconia. The defects are characterized by multiple techniques. The crystals were flashed and then cooled down to ambient temperature in Ar atmosphere to preserve the electronic conductivity from the steady state of flash. Transmission electron microscopy revealed colonies of defects. The crystal structure, the non‐stoichiometry, and the electronic structure of oxygen ions within these colonies were characterized. They consist of oxygen‐depleted compositions. Selected area electron diffraction revealed the structure of these zirconia suboxides to be epitaxially coherent with the parent cubic structure but with a smaller lattice parameter. Electron energy loss spectroscopy spectra showed the peak near 25 mV to shift toward metallic zirconium. The electronic conductivity of the flashed cubic zirconia is attributed to this suboxide phase. The phase also gave rise to new peaks in Raman spectroscopy. A surprising finding was the presence of a distinct, ∼30 nm thick layer of the suboxide on the surface of the crystal. The surface layer showed a high degree of oxygen deficiency. It was also epitaxial, but with an even smaller lattice parameter than the defect colonies underneath the surface. Mechanical polishing of the crystal to remove this surface layer gave a broad view of the interconnected network of defects across the entire specimen; the length scale of this network was about 0.2 mm. Recent work, where an overlay of a magnetic field caused the flash to migrate from a flashing surface into a free‐standing workpiece, suggests the presence of evanescent plasma, which may have a connection to this surface layer. [ABSTRACT FROM AUTHOR]

Organic solvents host the synthesis of high-value crystals used as pharmaceuticals and optical devices, among other applications. A knowledge gap persists on how replacing the hydrogen bonds and polar attraction that dominate aqueous environments with the weaker van der Waals forces affects the growth mechanism, including its defining feature, whether crystals grow classically or nonclassically. Here we demonstrate a rare dual growth mode of etioporphyrin I crystals, enabled by liquid precursors that associate with crystal surfaces to generate stacks of layers, which then grow laterally by incorporating solute molecules. Our findings reveal the precursors as mesoscopic solute-rich clusters, a unique phase favored by weak bonds such as those between organic solutes. The lateral spreading of the precursor-initiated stacks of layers crucially relies on abundant solute supply directly from the solution, bypassing diffusion along the crystal surface; the direct incorporation pathway may, again, be unique to organic solvents. Clusters that evolve to amorphous particles do not seamlessly integrate into crystal lattices. Crystals growing fast and mostly nonclassically at high supersaturations are not excessively strained. Our findings demonstrate that the weak interactions typical of organic systems promote nonclassical growth modes by supporting liquid precursors and enabling the spreading of multilayer stacks. Organic solvents are used to produce high-value crystals such as pharmaceuticals, organic semiconductors, and optical devices, but our understanding of the fundamental processes of crystal growth from organic solutions is limited. Here, the authors use time-resolved in situ atomic force microscopy to show a nonclassical, dual growth mode of etioporphyrin I crystals from mesoscopic solute-rich clusters. [ABSTRACT FROM AUTHOR]

Two ionic hydrogen‐bonded organic frameworks (iHOFs) assembled from 4‐cyano‐N‐(4‐cyanobenzyl)pyridinium, have been crystallized with Br− and antimony(III) pentabromide, [SbBr5]2−, as counter‐ions and characterized. These are 4‐cyano‐N‐(4‐cyanobenzyl)pyridinium bromide, C14H10N3+·Br−, and bis[4‐cyano‐N‐(4‐cyanobenzyl)pyridinium] antimony(III) pentabromide, (C14H10N3)2[SbBr5]. The CH...NC interactions induced by templating anions construct disparate frameworks. Hirshfeld surface analysis indicated that these crystals exhibit two types of hydrogen‐bonding interactions, specifically CH...NC and CH...Br. Consecutive reverse‐parallel CH...NC hydrogen‐bonding interactions in these crystals induced the formation of a large number of CH...NC bonds which exhibit both cis and trans configurations. [ABSTRACT FROM AUTHOR]

Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thioethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4–nBr(SMe)n}(PPh3)(CO)2] (n = 1 for compound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n‐butyllithium (n‐BuLi), lithium diisopropylamide (LDA) or lithium tetramethylpiperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n‐BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth complex to be reported containing a perthiolated cyclopentadienyl ring. The molecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S...S and S...Br interactions. It turned out that although some interactions of this type occurred, they were of minor importance for the arrangement of the molecules in the crystal. [ABSTRACT FROM AUTHOR]

Context: Ammonium perchlorate (NH4ClO4, abbreviated as AP) has the advantages of high oxygen content, high density, and good compatibility, and has significant application prospects in the field of energetic materials. The crystal morphology has a great influence on the properties and sensibility of energetic materials, and a single experimental means is difficult in exploring the crystals; therefore, the crystal morphology of AP is investigated using molecular dynamics simulation complemented with experiments, to theoretically analyze the differences in AP crystal habit and the interactions between solvent molecules and the main growing crystal surfaces of AP. The results show that AP crystal is mainly composed of five independent crystal surfaces (0 0 1), (0 1 0), (1 0 0), (1 0 1), and (1 0 −1) in vacuum using the BFDH laws, with (0 0 1) surface being the main growth crystal surface. In contrast, in H2O solvent, the (1 0 1) and (1 0 −1) surfaces disappear, and the AP mainly consists of (0 0 1), (0 1 0), and (1 0 0) surfaces with a rectangular shape. The crystal morphology obtained from theoretical prediction is in good agreement with that obtained from experimental culture. This paper can provide a new idea for the cultivation and preparation of AP large crystals, and promote the application of AP crystals in energetic materials. Methods: The crystal morphologies of AP in vacuum and H2O solvent under Dreiding force field were predicted based on attachment energy model by using molecular dynamics method in Materials Studio 2019 software. The entire molecular dynamics simulation was carried out under the NTV system, the temperature control method was selected as Anderson, and the system temperature was set to 298 K. The simulation time was set to 40 ps, the step size was set to 1 fs, and the data were outputted every 5000 steps. [ABSTRACT FROM AUTHOR]

Context: Ammonium perchlorate (NH4ClO4, abbreviated as AP) has the advantages of high oxygen content, high density, and good compatibility, and has significant application prospects in the field of energetic materials. The crystal morphology has a great influence on the properties and sensibility of energetic materials, and a single experimental means is difficult in exploring the crystals; therefore, the crystal morphology of AP is investigated using molecular dynamics simulation complemented with experiments, to theoretically analyze the differences in AP crystal habit and the interactions between solvent molecules and the main growing crystal surfaces of AP. The results show that AP crystal is mainly composed of five independent crystal surfaces (0 0 1), (0 1 0), (1 0 0), (1 0 1), and (1 0 −1) in vacuum using the BFDH laws, with (0 0 1) surface being the main growth crystal surface. In contrast, in H2O solvent, the (1 0 1) and (1 0 −1) surfaces disappear, and the AP mainly consists of (0 0 1), (0 1 0), and (1 0 0) surfaces with a rectangular shape. The crystal morphology obtained from theoretical prediction is in good agreement with that obtained from experimental culture. This paper can provide a new idea for the cultivation and preparation of AP large crystals, and promote the application of AP crystals in energetic materials. Methods: The crystal morphologies of AP in vacuum and H2O solvent under Dreiding force field were predicted based on attachment energy model by using molecular dynamics method in Materials Studio 2019 software. The entire molecular dynamics simulation was carried out under the NTV system, the temperature control method was selected as Anderson, and the system temperature was set to 298 K. The simulation time was set to 40 ps, the step size was set to 1 fs, and the data were outputted every 5000 steps. [ABSTRACT FROM AUTHOR]

Phosphoric acid etching combined with hydrothermal treatment was used to construct a Sc2O3-ZnO coating on the Zn anode surface to tune the content of Zn (002) crystal surface. The (002) crystalline surface of Zn surface became the preferred crystal face for the H3PO4 etching time of 7 min and hydrothermal reaction for 2 h at 160°C. The polarization curve results showed that in 2 M of ZnSO4 solution, the corrosion potential of Zn anode with (002) crystallographically optimal orientation was positively shifted by 663 mV and the corrosion current density was reduced by about four orders of magnitude compared with the bare Zn. The results of LSV and XRD showed that the Zn anode with (002) preferred crystal face possessed a more negative hydrogen evolution potential, which effectively hindered the occurrence of the H2 evolution side reaction and significantly inhibited the corrosion of metal Zn and the generation of alkaline zinc sulfate hydrate as a byproduct. Dense Sc2O3-ZnO coatings composed of crosslinked nanofibers provided a long-lasting and effective shielding protection. The coating facilitated the induction of Zn (002) crystal face oriented deposition, and the bonding of N or P enhanced the stability of coating, which significantly enhanced the corrosion resistance. [ABSTRACT FROM AUTHOR]

Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thioethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4–nBr(SMe)n}(PPh3)(CO)2] (n = 1 for compound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n‐butyllithium (n‐BuLi), lithium diisopropylamide (LDA) or lithium tetramethylpiperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n‐BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth complex to be reported containing a perthiolated cyclopentadienyl ring. The molecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S...S and S...Br interactions. It turned out that although some interactions of this type occurred, they were of minor importance for the arrangement of the molecules in the crystal. [ABSTRACT FROM AUTHOR]

The premelting layer on crystal surfaces significantly affects the stability, surface reactivity, and phase transition behaviors of crystals. Traditional methods for studying this layer—experimental techniques, classical simulations, and even first-principle simulations—have significant limitations in accuracy and scalability. To overcome these challenges, we employ molecular dynamic simulations based on neural network potentials to investigate the structural and dynamic behavior of the premelting layer on ice. This approach matches the accuracy of first-principle calculations while greatly improving computational efficiency, allowing us to simulate the ice–vapor interface on a much larger scale. In this study, we conducted a one-nanosecond simulation of the ice–vapor interface involving 1024 water molecules. This significantly exceeds the time and size scales of previous first-principle studies. Our simulation results indicate complete surface melting. Furthermore, our simulation results reveal dynamic heterogeneity within the premelting layer, with molecules segregated into clusters of low and high mobility. [ABSTRACT FROM AUTHOR]

CeO2 has high elastic modulus and thermal stability, as well as good surface effects, making it ideal as a reinforcement for aluminum matrix composites. In this paper, the interfacial relationships between Al and CeO2 was studied by first-principles calculation, and the nucleation mechanism of aluminum matrix growth on CeO2 substrate was discussed. First, the Al/CeO2 interface matching crystal surface was identified as the Al(111)/CeO2(111) interface. Then, the surface work function was calculated for all surfaces constituting the Al(111)/CeO2(111) interface, and the results showed that the Al(111) loses charge more easily than CeO2(111). Subsequently, the interface energy and work of adhesion of the Al(111)/CeO2(111) interface were calculated, and the results showed that the interface energy of O1–Al was the smallest (0.07 J/m2), the work of adhesion of O2 interface energy of O1–Al was the smallest (0.07 J/m2), the work of adhesion of O2–Al was the largest (9.36 J/m2)Al was the largest (9.36 J/m2). Finally, the combined properties of the Al(111)/CeO2(111) interface were analyzed by the electronic properties at the interface, and the results showed that The Al(111)/CeO2(111) interface is a mixture of ionic and covalent bonds. Therefore, the calculated results confirm that the effectiveness of CeO2 as a heterogeneous nucleation substrate for Al. This study provides a theoretical basis for the nucleation mechanism of the heterogeneous nucleation interface between CeO2 and aluminum matrix. [ABSTRACT FROM AUTHOR]

Crystalline active pharmaceutical ingredients with comparable size and surface area can demonstrate surface anisotropy induced during crystallization or downstream unit operations such as milling. To the extent that varying surface properties impacts bulk powder properties, the final drug product performance such as stability, dissolution rates, flowability, and dispersibility can be predicted by understanding surface properties such as surface chemistry, energetics, and wettability. Here, we investigate the surface properties of different batches of Odanacatib prepared through either jet milling or fast precipitation from various solvent systems, all of which meet the particle size specification established to ensure equivalent biopharmaceutical performance. This work highlights the use of orthogonal surface techniques such as Inverse Gas Chromatography (IGC), Brunauer–Emmett–Teller (BET) surface area, contact angle, and X-ray Photoelectron Spectroscopy (XPS) to demonstrate the effect of processing history on particle surface properties to explain differences in bulk powder properties. [ABSTRACT FROM AUTHOR]

High-quality, 3D-shaped, SiO2 colloidal photonic crystals (ellipsoids, hyperboloids, and others) were fabricated by self-assembly. They possess a quadratic surface and are wide-angle-independent, direction-dependent, diffractive reflection crystals. Their size varies between 1 and 5 mm and can be achieved as mechanical-resistant, free-standing, thick (hundreds of ordered layers) objects. High-quality, 3D-shaped, polystyrene inverse-opal photonic superstructures (highly similar to diatom frustules) were synthesized by using an inside infiltration method as wide-angle-independent, reflective diffraction objects. They possess multiple reflection bands given by their special architecture (a torus on the top of an ellipsoid) and by their different sized holes (384 nm and 264 nm). Our hanging-drop self-assembly approach uses setups which deform the shape of an ordinary spherical drop; thus, the colloidal self-assembly takes place on a non-axisymmetric liquid/air interface. The deformed drop surface is a kind of topological interface which changes its shape in time, remaining as a quality template for the self-assembly process. Three-dimensional-shaped colloidal photonic crystals might be used as devices for future spectrophotometers, aspheric or freeform diffracting mirrors, or metasurfaces for experiments regarding space-time curvature analogy. [ABSTRACT FROM AUTHOR]

Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth­yl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4L2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2- anions display an icosa­hedral coordination geometry and are connected by LH+ cations through C--H...O hydrogen bonds. The LH+ cations inter­act via N--H...N hydrogen bonds. Hirshfeld surface analysis indicates that the most important inter­actions are O...H/H...O hydrogen-bonding inter­actions, which represent a 55.2% contribution. [ABSTRACT FROM AUTHOR]

Silicon carbide (SiC) plays a vital role in devices used in several fields, such as communications, displays, and lighting. The quality of SiC growth is critical to the fabrication of high-performance SiC devices; thus, it is important to explore its growth mechanism. Herein, we used approaches based on molecular dynamics to simulate the induced crystallization process of 3C-SiC crystal based on a solid–liquid model. In addition, we proposed an expression for the degree of nonuniform crystal growth, allowing us to dynamically and quantitatively describe the crystal growth process. The results show that the crystal growth quality is unsatisfactory at low temperatures, with a high defect density and uneven growth of crystal faces. In addition, the process of SiC crystal growth generates rival growth patterns across each crystal growth direction, with the crystal preferentially proliferating along the direction with relatively lower growth competition. Although the system exhibits dislocation and void defects, the number of these defects exhibits opposing trends during relaxation. In addition, as crystal faces grow progressively, the process involving the filling of concave surfaces with crystal atoms is gradually transferred to the amorphous gaps within the system. Finally, this study provides insights into the formation of SiC crystal. [ABSTRACT FROM AUTHOR]

The preparation of a single crystal superalloy surface overlay welding coating to improve its high-temperature mechanical properties is of great significance for prolonging the service life of blades. This work selected two types of welding wire alloys, CoCrMo and CoCrW, to prepare coatings on the surface of a single crystal superalloy. A comparative study was conducted on their mechanical properties, such as tension, compression, fatigue, durability, and wear at a high temperature of 900 ℃, aiming to reveal the high-temperature mechanical properties of the two types of welding coatings. Results showed that the average high-temperature tensile strength of the CoCrMo welded specimen was smaller than that of the CoCrW welded specimen; the average high-temperature duration of CoCrMo welded specimens at 150 MPa was lower than the average duration of CoCrW welded specimens; the high-temperature fatigue life of CoCrMo welded specimens at 220 MPa was 7.186 × 105; and the average high-temperature wear rate of CoCrMo sample was 3.64 × 10−6 mm3·N−1·m−1. The CoCrW alloy was more wear resistant than CoCrMo. The hardness of CoCrMo welded joints gradually increased from the substrate to the heat-affected zone and then to the fusion zone, and was much higher in the fusion zone than in the CoCrW alloy. [ABSTRACT FROM AUTHOR]

Improving the gas‐sensing properties of sensors is important for the detection of ultralow‐concentration gases. As sensor signals are generated from the reactions on the surface of the sensor material, improving the surface structure of the sensor material can enhance the sensing properties. In this study, nanosheet‐type tin oxide with a metastable (101) crystal facet surface was used as the gas sensor material. To enhance the sensing properties, crystal facet‐controlled cerium oxide with superior oxygen storage capacity at moderate temperatures was decorated on the surface of the nanosheet‐type tin oxide material. An investigation of the sensor properties revealed that the decorated sensor exhibited improved gas selectivity and enhanced sensitivity to all tested gases. Prior to decoration, selectivity was observed for acetone and ethanol, whereas the decorated sensor exhibited high selectivity for acetaldehyde. The limits of detection of the decorated sensors were 245, 459, and 934 ppt for acetone, ethanol, and acetaldehyde, respectively. Thus, the proposed material can effectively enhance the sensing of extremely low‐concentration gases. [ABSTRACT FROM AUTHOR]

The interaction between free electrons and optical fields constitutes a unique platform to investigate ultrafast processes in matter and explore fundamental quantum phenomena. Specifically, optically modulated electrons in ultrafast electron microscopy act as noninvasive probes that push space-time-energy resolution to the picometer-attosecond-microelectronvolt range. Electron energies well above the involved photon energies are commonly used, rendering a low electron-light coupling and, thus, only providing limited access to the wealth of quantum nonlinear phenomena underlying the dynamical response of nanostructures. Here, we theoretically investigate electron-light interactions between photons and electrons of comparable energies, revealing quantum and recoil effects that include a nonvanishing coupling of surface-scattered electrons to light plane waves, inelastic electron backscattering from confined optical fields, and strong electron-light coupling under grazing electron diffraction by an illuminated crystal surface. Our exploration of electron-light-matter interactions holds potential for applications in ultrafast electron microscopy. [ABSTRACT FROM AUTHOR]

The micro-sintering method was used to determine the sintering basic characteristics of iron ore with Zn contents from 0 to 4%, the influence mechanism of Zn on sintering basic characteristics of iron ore was clarified by means of thermodynamic analysis and first-principles calculations. The results showed that (1) increasing the ZnO and ZnFe2O4 content increased the lowest assimilation temperature (LAT) but decreased the index of liquid phase fluidity (ILF) of iron ore. The addition of ZnS had no obvious effect on LAT but increased the LIF of iron ore. (2) ZnO and ZnFe2O4 reacted with Fe2O3 and CaO, respectively, during sintering, which inhibited the formation of silico-ferrite of calcium and aluminum (SFCA). The addition of ZnS accelerated the decomposition of Fe2O3 in the N2 atmosphere; however, the high decomposition temperature limited the oxidation of ZnS, so the presence of ZnS had a slight inhibitory effect on the formation of SFCA. (3) The Zn concentrated in hematite or silicate and less distributed in SFCA and magnetite in the form of solid solution; meanwhile, the microhardness of the mineral phase decreased with the increase in Zn-containing solid solution content. As the adsorption of Zn on the SFCA crystal surface was more stable, the microhardness of SFCA decreased more. The decrease in microhardness and content of the SFCA bonding phase resulted in a decrease in the compressive strength of the sinter. [ABSTRACT FROM AUTHOR]

The deployment of organic molecules in high-performance devices strongly relies on the formation of well-ordered domains, which is often complicated by the dynamic and sensitive nature of supramolecular interactions. Here, we engineered the assembly of water-processable, optoelectronic π-conjugated peptides into well-defined organic-inorganic heterointerfaced assemblies by leveraging the long-range anisotropic ordering of 1D van der Waals (vdW) crystals composed of subnanometer-thick transition metal sulfide chains (MS3; M = Nb, Ta) as assembly templates. We found that the monomers can readily form 1D supramolecular assemblies onto the underlying crystal surface, owing to the structural correspondence between the π-π interactions of the quaterthiophene (4T)-based peptide units (DDD-4T) and sulfur atom ordering along the NbS3 (100) surface. The heterointerfaced assemblies exhibited substantially red-shifted photoluminescence and enhanced visible-range photocurrent generation compared to solution-assembled films. Our results underscore the role of lattice matching in forming ordered supramolecular assemblies, offering an emergent approach to assembling organic building blocks endowed with improved physical properties. [ABSTRACT FROM AUTHOR]

Kidney stones are a pervasive disease with notoriously high recurrence rates that require more effective treatment strategies. Herein, tartronic acid is introduced as an efficient inhibitor of calcium oxalate monohydrate (COM) crystallization, which is the most prevalent constituent of human kidney stones. A combination of in situ experimental techniques and simulations are employed to compare the inhibitory effects of tartronic acid with those of its molecular analogs. Tartronic acid exhibits an affinity for binding to rapidly growing apical surfaces of COM crystals, thus setting it apart from other inhibitors such as citric acid, the current preventative treatment for kidney stones. Bulk crystallization and in situ atomic force microscopy (AFM) measurements confirm the mechanism by which tartronic acid interacts with COM crystal surfaces and inhibits growth. These findings are consistent with in vivo studies that reveal the efficacy of tartronic acid is similar to that of citric acid in mouse models of hyperoxaluria regarding their inhibitory effect on stone formation and alleviating stone‐related physical harm. In summary, these findings highlight the potential of tartronic acid as a promising alternative to citric acid for the management of calcium oxalate nephropathies, offering a new option for clinical intervention in cases of kidney stones. [ABSTRACT FROM AUTHOR]

[Display omitted] Organic fluorescent crystals were obtained using single-benzene-based diethyl 2,5-dihydroxyterephthalate (DDT) molecules through crystallization from a droplet of the DDT solution on an Au substrate. To control the size of the DDT crystals, the surface energy of the Au substrate was modified with air plasma treatment, producing a hydrophilic surface and a hydrophobic self-assembled monolayer (SAM) coating. The size of DDT crystals increased as the surface energy of the substrate decreased. The averaged cross-section area of the DDT crystals on the Au substrates increased in the order of the air-plasma-treated substrate (∼23.43 μm2) < pristine substrate (∼225.6 μm2) < hydrophobic SAM-coated substrate (∼2240 μm2). On the other hand, the main emission of the DDT crystals redshifted from blue to green as the crystal size increased, which is related to the aggregation of the DDT crystals. Moreover, the coffee-ring effect during the DDT crystallization was hindered by controlling the solvent evaporation conditions. As examples of the application of the proposed technique, patterned DDT crystals were obtained using selectively patterned hydrophobic and hydrophilic substrates. [ABSTRACT FROM AUTHOR]

Ag3Sn intermetallic growth within Sn-Bi-Ag alloys during relatively slow cooling rates has a pronounced effect on the performance and reliability of solder joints. In this study, we combined experimental electron backscatter diffraction (EBSD) analysis with first-principles calculations to explore the crystal growth and faceting mechanisms of Ag3Sn intermetallic in solidifying Sn-xBi-1Ag (x = 10, 57 wt.%) alloys. Using EBSD techniques, accommodated for a pseudo-hexagonal setting of Ag3Sn to avoid pseudo-symmetry, and subsequent lattice transformation to an orthorhombic structure (a = 5.97 Å, b = 4.78 Å, c = 5.18 Å, Pmmn), this study reveals predominant (001)orth facets in Sn-10Bi-1Ag, and both (001)orth and more frequent (010)orth facets in Sn-57Bi-1Ag. Stability assessments of various crystal surfaces through first-principles calculations found the (010)orth surface to be most stable, followed by the (001)orth. Variations in stable facets between the two alloys may result from energy minimization influenced by atomic attachment at the liquid/solid interface, dynamic non-equilibrium solidification conditions, Bi concentration, and growth twinning. These findings enhance the understanding of intermetallic compound growth in solder alloys, with implications for solder joint technology improvement. [ABSTRACT FROM AUTHOR]

Today, BaFBr crystals activated by europium ions are used as detectors that store absorbed energy in metastable centers. In these materials, the image created by X-ray irradiation remains stable in the dark for long periods at room temperature. As a result, memory image plates are created, and they are extended to other types of ionizing radiation as well. Despite significant progress towards X-ray storage and readout of information, the mechanisms of these processes have not been fully identified to date, which has hindered the efficiency of this class of phosphors. In this study, using photoluminescence (PL), optical absorption (OA), Raman spectroscopy (RS), and atomic force microscopy (AFM), the luminescence of oxygen vacancy defects to BaFBr crystals irradiated with 147 MeV 84Kr and 24.5 MeV 14N ions at 300 K to fluences (1010–1014) ion/cm2 was investigated. BaFBr crystals were grown by the Shteber method on a special device. Energy-dispersive X-ray spectroscopy (EDX) analysis revealed the presence of Ba, Br, F, and O. The effect of oxygen impurities present in the studied crystals was considered. The analysis of the complex PL band, depending on the fluence and type of ions, showed the formation of three types of oxygen vacancy defects. Macrodefects (tracks) and aggregates significantly influence the luminescence of oxygen vacancy defects. The creation of hillocks and tracks in BaFBr crystals irradiated with 147 MeV 84Kr ions is shown for the first time. Raman spectra analysis confirmed that BaFBr crystals were amorphized by 147 MeV 84Kr ions due to track overlap, in contrast to samples irradiated with 24.5 MeV 14N ions. Raman and absorption spectra demonstrated the formation of hole and electron aggregate centers upon swift heavy ions irradiation. [ABSTRACT FROM AUTHOR]

Complex dielectric function (ɛ = ɛ1 + iɛ2) spectra of a heat treated single crystal yttria-stabilized zirconia (YSZ) have been determined over a spectral range of 0.03–8.5 eV using spectroscopic ellipsometry. Spectra are collected using three instruments covering different parts of the measured spectrum. The YSZ sample is modeled as a semi-infinite bulk crystal covered by a surface layer described by a Bruggeman effective medium approximation of equal parts YSZ and void. [ABSTRACT FROM AUTHOR]

The current study aimed to establish an experimental model in vitro and in vivo of urinary crystal deposition on the surface of ureteral stents, to evaluate the ability to prevent crystal adhesion. Non-treated ureteral stents were placed in artificial urine under various conditions in vitro. In vivo, ethylene glycol and hydroxyproline were administered orally to rats and pigs, and urinary crystals and urinary Ca were investigated by Inductively Coupled Plasma-Optical Emission Spectrometer. in vitro, during the 3- and 4-week immersion periods, more crystals adhered to the ureteral stent in artificial urine model 1 than the other artificial urine models (p < 0.01). Comparing the presence or absence of urea in the composition of the artificial urine, the artificial urine without urea showed less variability in pH change and more crystal adhesion (p < 0.05). Starting the experiment at pH 6.3 resulted in the highest amount of crystal adhesion to the ureteral stent (p < 0.05). In vivo, urinary crystals and urinary Ca increased in rat and pig experimental models. This experimental model in vitro and in vivo can be used to evaluate the ability to prevent crystal adhesion and deposition in the development of new ureteral stents to reduce ureteral stent-related side effects in patients. [ABSTRACT FROM AUTHOR]

Normally, the acidic impurities in hemihydrate phosphogypsum (HPG) must be neutralized when HPG is utilized, and a little amount of calcium hydroxide (CH) is the best choice. In this paper, the effects of excessive CH (5 wt.%, 10 wt.%, 15 wt.% and 20 wt.% of HPG) for carbonation curing on the performance of hardened HPG paste were studied. According to the results of macro tests and microanalyses of XRD, TG, SEM-EDS, MIP and N2 physisorption, it could be verified that CaF2, Ca3(PO4)2 and a large amount of nanoscale CaCO3 crystals were produced as a result of neutralization and carbonation, and the compressive strength and the water resistance of carbonated HPG + CH paste were significantly improved due to the effects of nanoscale CaCO3 crystals on pore refinement and the coverage on the surfaces of gypsum crystals of the hardened paste. Therefore, this study suggests a feasible and green method for recycling HPG/PG, with the collaborative effects of neutralization, performance enhancement and reductions in CO2 emissions. [ABSTRACT FROM AUTHOR]

Mixed-dimensional van der Waals (vdW) heterostructures offer promising platforms for exploring interesting phenomena and functionalities. To exploit their full potential, precise epitaxial processes and well-defined heterointerfaces between different components are essential. Here, we control the growth of one-dimensional (1D) vdW microwires on hexagonal crystals via plasma treatment of the growth templates. AgCN serves as a model 1D system for examining the dependence of the nucleation and growth parameters on the surface treatment conditions and substrate types. The oxygen-plasma-treated transition metal dichalcogenides form step edges mediated by formation of surface metal oxides, leading to robust AgCN epitaxy with an enhanced nucleation density and low horizontal growth rates. Monte Carlo simulations reproduce the experimentally observed growth behaviors and unveil the crucial growth parameters, such as surface diffusivity. The plasma treatment results in distinct effects on graphite and hexagonal boron nitride templates, which undergo plasma-induced amorphization and deactivation of the AgCN vdW epitaxy. We achieve the selective growth of AgCN microwires on graphite using the deactivated vdW epitaxy. This study offers significant insights into the impact of surface treatment on 1D vdW epitaxy, opening avenues for controlled fabrication of mixed-dimensional vdW heterostructures. [ABSTRACT FROM AUTHOR]

We investigated the effect of Fe 50 Pd 50 nanoparticle addition on the crystal structure and superconductivity of Bi 1. 6 Pb 0. 4 Sr 2 Ca 2 Cu 3 O 10+δ compounds. Pure and Fe 50 Pd 50 -added Bi 1. 6 Pb 0. 4 Sr 2 Ca 2 Cu 3 O 10+δ samples with different additional contents were prepared by the solid-state reaction technique. Crystal structure and surface morphology of the fabricated samples revealed the formation of Bi-2223 and Bi-2212 superconducting phases. The critical temperature (T c) of the Fe 50 Pd 50 -added samples was lower than that of the pure one. In comparison with the pure sample, magnetization J c was clearly enhanced for the samples with the addition of Fe 50 Pd 50 having stronger magnetic properties. The enhancement in J c was possibly explained by the fact that Fe 50 Pd 50 nanoparticles served as effective pinning centers. Dominant pinning mechanisms of all samples were analyzed to be δl pinning by the collective pinning theory. The geometry of artificial pinning centers was identified to be normal core volume and point-like pinning by using the Dew–Hughes model. [ABSTRACT FROM AUTHOR]

Winchcombe is a CM chondrite that fell in England on February 28, 2021. Its rapid retrieval was well characterized. Within two polished sections of Winchcombe, terrestrial phases were observed. Calcite and calcium sulfates were found in a sample recovered from a field on March 6, 2021, and halite was observed on a sample months after its recovery from a driveway on March 2, 2021. These terrestrial phases were characterized by scanning electron microscopy, Raman spectroscopy, and transmission electron microscopy. Calcite veins crosscut the fusion crust and therefore postdate it. The calcite likely precipitated in the damp environment (sheep field) where the meteorite lay for six days prior to its retrieval. The sulfates occur on the edges of the sample and were identified as three minerals: gypsum, bassanite, and anhydrite. Given that the sulfates occur only on the sample's edges, including on top of the fusion crust, they formed after Winchcombe fell. Sulfate precipitation is attributed to the damp fall environment, likely resulted from sulfide‐derived H2S reacting with calcite within the meteorite. Halite occurs as euhedral crystals only on the surface of a polished section and exclusively in areas relatively enriched in sodium. It was likely produced by the interaction of the polished rock slice with the humid laboratory air over a period of months. The sulfates, fusion crust calcite, and halite all post‐date Winchcombe's entry into the Earth's atmosphere and showcase how rapidly meteorite falls can be terrestrially altered. [ABSTRACT FROM AUTHOR]

The influence of pulsed helium plasma irradiation, with a 10 μs duration and a surface energy load of 0.2 MJ m-2, on the elemental and phase composition, surface morphology and crystal structure of thin-film heterosystems based on CdS/CdTe was studied. The cadmium sulphide and cadmium telluride layers were deposited by condensation via a hot wall method onto a glass substrate covered with an FTO layer. It was found that after one pulse, the device structure remains in working condition. An increase in the irradiation dose leads to surface sputtering, the formation of through pores 0.5 – 2 μm in size, and a microcracks network with two characteristic scales. One crack network is formed in the glass substrate, and the second network is formed with cracks in the CdTe film. It is shown that the thermal effect of plasma stimulates the diffusion of sulphur; as a result, the proportion of CdTe1-xSx solid solutions formed in the process of obtaining the CdS/CdTe heterosystem increases. In addition, the sulphur content increases in these solid solutions, which leads to their decomposition with the separation of the CdS1-yTey solid solution phase. These solid solutions migrate to the CdTe surface through cracks and are observed as separate crystals. [ABSTRACT FROM AUTHOR]

Near-stoichiometric lithium tantalate (NSLT) wafers with different Li contents were prepared by vapour transfer equilibrium (VTE) method and fabricated into surface acoustic wave filters. The temperature coefficient of frequency, insertion loss, and bandwidth of the surface acoustic wave filters were tested using a special chip test bench and a network analyzer. The results show that the temperature coefficient of frequency shows a trend of first decreasing and then increasing with the increase in Li content, and the temperature stability of the surface acoustic wave filters is best when the Li content is 49.75%. It is also found that the surface acoustic wave filter fabricated from NSLT wafers has 21.18% lower temperature coefficient of frequency, 7.3% lower insertion loss, and 2.8% lower bandwidth than those fabricated from congruent lithium tantalate wafers. Therefore, NSLT crystals are more suitable for applications in acoustic devices, providing a new idea for performance enhancement of 5G communication devices. [ABSTRACT FROM AUTHOR]

Chemical weathering associated with dissolution/precipitation at interfaces between minerals and flowing fluids is key for the evolution of geologic systems, including groundwater contamination and storage capacity. Relying on Atomic Force Microscopy (AFM) yields reaction rates at nanoscale resolutions. Challenges limiting our ability to quantify heterogeneity associated with these processes include establishing reliable platforms allowing AFM imaging of real‐time and in situ absolute material fluxes across mineral surfaces under continuous flow conditions to complement typically acquired surface topography images. We provide an experimental workflow and heterogeneous absolute rates at the nanoscale across the surface of a calcite crystal under dissolution. These high‐quality experimental observations are then interpreted through a stochastic approach. The latter is geared to embed diverse kinetic modes driving the degree of spatial heterogeneity of the reaction and corresponding to different mechanistic processes documented across the crystal surface. Plain Language Summary: Quantification of basic processes underpinning precipitation/dissolution at mineral/fluid interfaces is key for realistic assessment of chemical weathering rates driving rock morphology, subsurface storage capacity and contamination. We provide direct observation of the complex mechanistic processes acting at nanoscales through an original experimental platform relying on Atomic Force Microscopy imaging to evaluate absolute material fluxes associated with dissolution of a mineral subject to reaction under continuous flow conditions. Dissolution is characterized at very high spatial resolutions (∼10 nm). This enables observing in real‐time and in situ mechanistic processes driving system evolution. The ensuing rich data set of absolute reaction rates displays a marked degree of spatial heterogeneity. The latter is then interpreted within a stochastic framework to yield a detailed mechanistic appraisal of mineral dissolution. Key Points: A platform to evaluate absolute nanoscale topographic measurements of a crystal sample subject to dissolution/precipitation is designedThe associated spatially heterogeneous fields of absolute material fluxes across the surface are evaluatedReaction rates are described through a stochastic framework encapsulating behaviors of surface features driving dissolution processes [ABSTRACT FROM AUTHOR]

[Display omitted] Fine-tuning the surface structure of transition metal oxides at the atomic level is a promising way to improve the catalytic properties of materials. However, the influence of crystal surface structure on electrode reaction kinetics is still limited. In this study, we propose an in-situ synthesis strategy to obtain two-dimensional carbon/cerium oxide core–shell nanosheets by thermal decomposition of Ce-MOF nanosheets grown on the surface of carbon nanostructures, and fine-tuning the surface structure by introducing oxygen vacancies through defect engineering during the oxide nucleation process is conducted to obtain controllable exposed {1 1 1} and {1 1 0} surface CeO 2 @C composites. Both experiments and theoretical calculations show that the {1 1 0} -dominated nanocomplex (CeO 2 @C-350S) has better kinetic behavior and catalytic activity due to its abundant surface defects, which is manifested in higher active surface area, richer carrier concentration, and better promotion of diffusion and adsorption. In addition, CeO 2 @C-350S electrode has an extremely wide linear range and good stability in the electrochemical detection of nitrite. After 1000 times of the accelerated cycle experiments, CeO 2 @C-350S electrode still maintains 79.3 % of its initial current response, and recovers to 87.3 % after 10 min of stopping the test. The electrode stability is excellent, which is attributed to the clever carbon shell structure of the material. This synthesis strategy can be extended to other carbon-based oxide composite catalysts to improve the electrocatalytic performance and overall stability by adjusting the surface structure. [ABSTRACT FROM AUTHOR]

Vapor sensors with both high sensitivity and broad detection range are technically challenging yet highly desirable for widespread chemical sensing applications in diverse environments. Generally, an increased surface‐to‐volume ratio can effectively enhance the sensitivity to low concentrations, but often with the trade‐off of a constrained sensing range. Here, an approach is demonstrated for NH3 sensor arrays with an unprecedentedly broad sensing range by introducing controllable steps on the surface of an n‐type single crystal. Step edges, serving as adsorption sites with electron‐deficient properties, are well‐defined, discrete, and electronically active. NH3 molecules selectively adsorb at the step edges and nearly eliminate known trap‐like character, which is demonstrated by surface potential imaging. Consequently, the strategy can significantly boost the sensitivity of two‐terminal NH3 resistance sensors on thin crystals with a few steps while simultaneously enhancing the tolerance on thick crystals with dense steps. Incorporation of these crystals into parallel sensor arrays results in ppb–to–% level detection range and a convenient linear relation between sheet conductance and semi‐log NH3 concentration, allowing for the precise localization of vapor leakage. In general, the results suggest new opportunities for defect engineering of organic semiconductor crystal surfaces for purposeful vapor or chemical sensing. [ABSTRACT FROM AUTHOR]

In this paper, porous single-crystal diamond with boron doping were synthesized by adding TiB 2 to the Fe–Ni–C system at a pressure of 5.6 GPa and a temperature of 1360 °C. The boron and nitrogen impurities were investigated in depth along with the surface defects of the diamonds. The results indicate that when the TiB 2 content was within the range of 0–10 wt%, an increase in the doping concentration of TiB 2 can lead to a decrease in the nitrogen content and an increase in the boron content in the diamond, causing the crystal color to transition from yellow to pale yellow, pale yellow-blue, and black. When the TiB 2 content was within the range of 20–40 wt%, several triangular concave porous structures appeared on the crystal surface. With an increase in the TiB 2 addition, the side length of these triangular pits decreased from 2.85 μm to 1.09 μm, while their depth decreased from 590 nm to 50 nm. The roughness of the crystal surface measured by Rq demonstrated values up to 145.302 nm. The results indicate that the size, depth, and density of the triangular defects can be adjusted by the amount of additive TiB 2. Our findings provide insights into the surface regulation and functionalization of boron-doped diamond single crystals. [ABSTRACT FROM AUTHOR]

The formation of the ferroelectric domain structure as a result of irradiation by focused ion beam of [100]-cut 0.61Pb(Mg 1 ∕ 3 Nb 2 ∕ 3) O3–0.39PbTiO3 (PMN–PT) single crystals covered by surface artificial dielectric layer and with free surface was investigated. The dot irradiation resulted in formation of the wedge-like domains grown along [00 1 ̄ ] direction. For irradiation of the free surface, the domains are mainly located under the surface, while at the irradiated surface with an artificial dielectric layer the domains are located at the surface. It was shown that the subsurface wedge-shaped part of the domain is unstable and completely disappears after a month due to spontaneous backswitching under the action of the residual depolarization field. The revealed nonlinear dose dependence of the domain sizes was attributed to the distribution of the electric field using the point charge model. The domain interaction for the distance between irradiated dots below 30 μ m has been revealed in all samples. It was shown that the decrease of the distance between irradiated dots in the created domain row leads to an increase in the length of the central domains, which is explained by the contribution of all injected charges to the switching field. [ABSTRACT FROM AUTHOR]

The mixed aerosols formed by fly ash and ammonium sulfate have a vital impact on the scattering characteristics of the atmosphere. This paper proposes to investigate the scattering characteristics of an individual optically levitated mixed aerosol of fly ash and ammonium sulfate using a coupled laser levitation and scattering measuring apparatus. The mixed aerosols were first prepared and characterized by multiple techniques. The results demonstrated that mixed aerosol particles completely encapsulated ammonium sulfate crystals on the rough porous surface of fly ash, resembling the "core-shell" structure. Moreover, the surface formed columnar ammonium sulfate crystals that exhibit the highest regularity when the solid mass concentration of fly ash was 1000 mg/L. The scattering intensity of mixed aerosols was measured, and the comparisons among fly ash aerosol and mixed aerosols were made to evaluate the effect of fly ash concentration on scattering. The measurements demonstrated that the mixed aerosols exhibited a lower overall scattering intensity compared to fly ash alone. The higher regularity of ammonium sulfate crystals formed on the surface of mixed aerosols at different solid mass concentrations of fly ash corresponds to higher scattering intensity. These findings will be helpful for recognizing the scattering characteristics of real atmospheric aerosols in depth. [ABSTRACT FROM AUTHOR]

Rapid surface charge mapping of a solid surface remains a challenge. In this study, we present a novel microchip based on liquid crystals for assessing the surface charge distribution of a planar or soft surface. This chip enables rapid measurements of the local surface charge distribution of a charged surface. The chip consists of a micropillar array fabricated on a transparent indium tin oxide substrate, while the liquid crystal is used to fill in the gaps between the micropillar structures. When an object is placed on top of the chip, the local surface charge (or zeta potential) influences the orientation of the liquid crystal molecules, resulting in changes in the magnitude of transmitted light. By measuring the intensity of the transmitted light, the distribution of the surface charge can be accurately quantified. We calibrated the chip in a three-electrode configuration and demonstrated the validity of the chip for rapid surface charge mapping using a borosilicate glass slide. This chip offers noninvasive, rapid mapping of surface charges on charged surfaces, with no need for physical or chemical modifications, and has broad potential applications in biomedical research and advanced material design. [ABSTRACT FROM AUTHOR]

The title molecule, [Fe2(C5H5)2(C23H17ClN2)]⋅C3H7NO, is twisted end to end and the central N/C/N unit is disordered. In the crystal, several C--H…π(ring) interactions lead to the formation of layers, which are connected by further C--H…π(ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H…H (60.2%) and H… C/C…H (27.0%) interactions. Hydrogen bonding, C--H…π(ring) interactions and van der Waals interactions dominate the crystal packing. [ABSTRACT FROM AUTHOR]

Ag2MoO4 crystals were prepared by a precipitation method by mixing parent solutions of silver nitrate and sodium molybdate. The effects of experimental parameters such as temperature, concentration, and pH were studied. The samples were found to be crystalline, pure, and monophasic in all cases, except in the case of very low pH. The precipitation leads to the formation of the cubic phase β and no secondary phase is present within the limits of detection of XRD and Raman spectroscopy. However, in some cases, at high temperature and high pH, silver oxide nanoparticles form on the surfaces of the crystals, which create a fluorescence background in the Raman spectra, which is otherwise absent. Analyses with the electron microscope have highlighted that the most common crystalline shape is octahedral, which is the most prevalent at low temperatures and pH around 7, but others are also possible, in particular at high temperatures. No growth occurs after precipitation, so crystals with different appearances form at the same time. [ABSTRACT FROM AUTHOR]

It has become clear that superior material functions are derived from precisely controlled nanostructures. This has been greatly accelerated by the development of nanotechnology. The next step is to assemble materials with knowledge of their nano-level structures. This task is assigned to the post-nanotechnology concept of nanoarchitectonics. However, nanoarchitectonics, which creates intricate three-dimensional functional structures, is not always easy. Two-dimensional nanoarchitectonics based on reactions and arrangements at the surface may be an easier target to tackle. A better methodology would be to define a two-dimensional structure and then develop it into a three-dimensional structure and function. According to these backgrounds, this review paper is organized as follows. The introduction is followed by a summary of the three issues; (i) 2D to 3D dynamic structure control: liquid crystal commanded by the surface, (ii) 2D to 3D rational construction: a metal–organic framework (MOF) and a covalent organic framework (COF); (iii) 2D to 3D functional amplification: cells regulated by the surface. In addition, this review summarizes the important aspects of the ultimate three-dimensional nanoarchitectonics as a perspective. The goal of this paper is to establish an integrated concept of functional material creation by reconsidering various reported cases from the viewpoint of nanoarchitectonics, where nanoarchitectonics can be regarded as a method for everything in materials science. [ABSTRACT FROM AUTHOR]

Highlights: The reaction mechanisms of hydrogen evolution reaction (HER) on various crystal surfaces of zinc anode have been systematically investigated by first-principle calculations. Both the thermodynamic and kinetic aspects of HER have been studied to reveal the relative HER activity of several crystal surface of zinc anode. The generalized coordination number of surface Zn atoms are proposed as a key descriptor of HER activity of Zn anode. Hydrogen evolution reaction (HER) has become a key factor affecting the cycling stability of aqueous Zn-ion batteries, while the corresponding fundamental issues involving HER are still unclear. Herein, the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory. It is found that the Volmer step is the rate-limiting step of HER on the Zn (002) and (100) surfaces, while, the reaction rates of HER on the Zn (101), (102) and (103) surfaces are determined by the Tafel step. Moreover, the correlation between HER activity and the generalized coordination number ( CN ¯ ) of Zn at the surfaces has been revealed. The relatively weaker HER activity on Zn (002) surface can be attributed to the higher CN ¯ of surface Zn atom. The atomically uneven Zn (002) surface shows significantly higher HER activity than the flat Zn (002) surface as the CN ¯ of the surface Zn atom is lowered. The CN ¯ of surface Zn atom is proposed as a key descriptor of HER activity. Tuning the CN ¯ of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies. Furthermore, this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface. [ABSTRACT FROM AUTHOR]

Atom probe tomography (APT) of 238U and 206Pb has been applied to baddeleyite crystals from the Hart Dolerite (1791 ± 1 Ma) and the Great Dyke of Mauritania (2732 ± 2 Ma) in an effort to map U and Pb concentration at the nanometre scale. The purpose was to constrain the average nuclear recoil distance of 238U-series daughter nuclei in order to correct U-Pb ages determined on small baddeleyite crystals for alpha-recoil loss of Pb. Both crystals were thought to expose natural crystal surfaces providing a boundary where maximum effects of recoil loss could be observed. The Hart Dolerite sample showed no variations in Pb concentrations near the edge. The Great Dyke sample shows U zoning and the associated 206Pb zoning is affected by alpha recoil, apparently adjacent to a natural grain surface. The sample also shows 10 nm-scale apparently primary clusters of U atoms that contain about 40 % of the U. These are too small to constrain alpha recoil distance beyond a few nm but are apparently primary and their formation mechanism poses a dilemma. To constrain alpha recoil distance, a forward modelling approach is presented where 206Pb redistribution functions were determined for a range of possible distances and synthetic 206Pb/238U profiles were determined from the convolution of the observed U profile with the redistribution functions that were compared to the observed 206Pb/238U profile. A complication is the fact that the 40 by 400 nm size of the sample is lower than the range of possible alpha recoil redistribution effects so it was necessary to extrapolate the observed U zoning. An oscillatory pattern gives the best fit to the observed profile but any reasonable extrapolation constrains the average alpha recoil distance to be close to 80–90 nm, which is much larger than previous estimates using other methods. Either recoil distances can be highly anisotropic within small crystal samples or surface roughness was a factor that modified the recoiled Pb distribution. APT is a potentially useful approach to determining average alpha recoil distance but requires sampling of primary, smooth crystal faces. [ABSTRACT FROM AUTHOR]

The in­do­line portion of the title mol­ecule, C16H13NO2, is planar. In the crystal, a layer structure is generated by C--H...O hydrogen bonds and C--H...π(ring), π-stacking and C=O...π(ring) inter­actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (43.0%), H...C/C...H (25.0%) and H...O/O...H (22.8%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 120.52ų and 9.64%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311G(d, p) level is compared with the experimentally determined mol­ecular structure in the solid state. [ABSTRACT FROM AUTHOR]

This study investigates the catalytic oxidation of acetone by different crystal phases of MnO2 prepared via different methods. Compared with β-MnO2 and γ-MnO2, α-MnO2 exhibited superior catalytic activity. Moreover, as replacements for traditional hydrothermal methods and air calcination, the use of microwave hydrothermal methods and N2 calcination significantly enhanced the catalytic performance of the MnO2 catalyst. The optimal catalyst, MnO2-WN (α-MnO2 synthesized via microwave hydrothermal method and N2 calcination), converted 100% of 100 ppm acetone below 150 °C, with the CO2 yields reaching 100%. Further, the stability of the catalyst and its potential for other volatile organic compounds (VOCs) were also determined. The experimental data demonstrated that its outstanding activity primarily stemmed from the improved preparation method, enhancing the specific surface area of the catalyst, optimizing the pore structure, improving the redox performance, and generating more acidic sites and active oxygen species, thereby creating a synergistic effect. Finally, the reaction pathway of acetone oxidation on the catalyst surface has been explored. This work provides a new perspective for developing economically efficient MnOx catalysts for removing VOCs. [ABSTRACT FROM AUTHOR]

Liquid crystal elastomers (LCEs) are becoming increasingly popular as a shape memory material for soft robot actuators that operate in a contractile or flexural mode. There have been previously studies on the use of LCEs for reversible changes in surface topography. However, surface protrusions have typically been limited to the order of 1 μm or depend on light, heat, or electrical stimulation that are difficult to locally control or require relatively high voltage. This article presents a novel operation mode of LCE actuators based on the wrinkling behavior of an LCE‐elastomer bilayer architecture. Embedding a liquid‐metal‐based conductive ink within the LCE enables electrical control of surface wrinkling through Joule heating. The actuator cells can generate wrinkles with amplitudes ranging from 17 to 45 μm within 30 s under an input power of 2 W and a voltage on the order of 1 V. As the bilayer is composed entirely of soft materials, it is highly deformable, flexible, and can be integrated into a multi‐cell array capable of bending on curved surfaces. [ABSTRACT FROM AUTHOR]

The two‐phase reaction of Na3V2(PO4)3 – Na1V2(PO4)3 in Na3V2(PO4)3 (NVP) is hindered by low electronic and ionic conductivity. To address this problem, a surface‐N‐doped NVP encapsulating by N‐doped carbon nanocage (N‐NVP/N‐CN) is rationally constructed, wherein the nitrogen is doped in both the surface crystal structure of NVP and carbon layer. The surface crystal modification decreases the energy barrier of Na+ diffusion from bulk to electrolyte, enhances intrinsic electronic conductivity, and releases lattice stress. Meanwhile, the porous architecture provides more active sites for redox reactions and shortens the diffusion path of ion. Furthermore, the new interphase of Na2V2(PO4)3 is detected by in situ XRD and clarified by density functional theory (DFT) calculation with a lower energy barrier during the fast reversible electrochemical three‐phase reaction of Na3V2(PO4)3 – Na2V2(PO4)3 – Na1V2(PO4)3. Therefore, as cathode of sodium‐ion battery, the N‐NVP/N‐CN exhibited specific capacities of 119.7 and 75.3 mAh g−1 at 1 C and even 200 C. Amazingly, high capacities of 89.0, 86.2, and 84.6 mAh g−1 are achieved after overlong 10000 cycles at 20, 40, and 50 C, respectively. This approach provides a new idea for surface crystal modification to cast intermediate Na2V2(PO4)3 phase for achieving excellent cycling stability and rate capability. [ABSTRACT FROM AUTHOR]

In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH2Cl2) solvent system and dichloromethane-n-hexane (CH2Cl2-C6H14) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH2Cl2 diffusion coefficient before and after the addition of C6H14 was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C6H14 could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process. [ABSTRACT FROM AUTHOR]