Band Shape Research Articles

Effect of chemical consolidation on physico-mechanical properties of porous coral reef limestone

Porous coral reef limestone (CRL) is characterized by the low strength and developed pore structure, so improving its physico-mechanical properties is important for marine engineering construction work. Chemically consolidated porous CRL was prepared by taking a non-granular chemical grout (sodium silicate) as the main consolidation material. Then, the chemical consolidation effect was evaluated from two aspects (both the physical and mechanical properties) by conducting computed tomography (CT) scanning and quasi-static uniaxial compression tests. The results indicate that the consolidation material can fill the pores in the CRL, which reduces the porosity of specimens by more than 50%. In addition, the peak strength under quasi-static compression is increased by about 20%. The fragments decrease at failure, and fracture plane slip and crack opening are inhibited. Finally, influences of the special banded shape of consolidation material retained in the specimens on the failure process and failure mode of specimens were investigated. The chemical consolidation mechanism of porous CRL was revealed by combining with the scanning electron microscope (SEM) images. Research results indicate that the non-granular chemical material (sodium silicate) improves the physico-mechanical properties of porous CRL. The research provides reference for the foundation treatment in coral reefs and the design of consolidation schemes for surrounding rocks of underground spaces in marine engineering operations.

The Dynamic Impact of Synthetic Dyes on the Physicochemical Parameters of Cationic and Anionic Surfactants

Introduction: The interaction of dyes (crystal violet, malachite green, and congo red) with cationic (cetrimide) and anionic surfactants (sodium dodecyl sulfate) in the aqueous medium were studied via conductometric and UV-visible spectroscopy. Method: The critical micelle concentration (CMC) of both cetrimide and SDS upsurges in all the selected dyes on increasing the temperature. Thermodynamic parameters like change in Gibb’s free energy of micellization (Δ G°m ), change in enthalpy of micellization (Δ H°m ) as well as change in entropy of micellization (Δ S°m ) were calculated by employing mass action model. Result: The Δ S°m values obtained are positive with Δ G°m and Δ H°m values being negative signified that the phenomenon of micellization is spontaneous as well as exothermic in nature. Moreover, the more negative Δ H°m in water as well as in the presence of dyes signify the presence of electrostatic forces of attraction between the oppositively charged dyes and surfactant moieties. UV-spectroscopy reveals that spectral changes occur because of the interaction of surfactants with dye molecules. Conclusion: By analyzing shifts in absorption peaks, changes in intensity, and alterations in band shape, insights into the nature of surfactant-dye complexes and their potential applications in various industries can be assessed. This understanding can help in the design and optimization of products and processes involving surfactants and dyes.

Calibration of MAJIS (Moons and Jupiter Imaging Spectrometer): V. Validation with mineral samples and reference materials.

MAJIS (Moons and Jupiter Imaging Spectrometer) is the imaging spectrometer onboard ESA's JUICE (JUpiter and ICy Moons Explorer) spacecraft that operates in the visible and near/mid-infrared between 0.5 and 5.54μm. Before the launch of JUICE in April 2023, MAJIS underwent a comprehensive on-ground calibration campaign in between August and September 2021 in the IAS (Institut d'Astrophysique Spatiale, Université Paris-Saclay) calibration facilities. Among all the operations, calibration sequences using a set of natural mineral samples and synthetic reference materials were acquired in order to characterize MAJIS performances under conditions assumed to be close to certain future observation configurations. Here, we analyze these calibration measurements using comparison with laboratory reference spectra to quantify MAJIS spectral and spatial performances while observing these solid surfaces. We first assess the MAJIS absolute spectral calibration of the visible and near-infrared channel covering half of the wavelength range. We then quantify spectral performances in terms of global spectral slopes, band detection, band shape, and depth retrievals, over most of the spectral range using six mineral samples. We conclude that for most configurations, the MAJIS instrument demonstrates excellent spectral performances compliant with the requirements. MAJIS can, however, be affected by stray light contributions, notably for wavelengths lower than about 1.2μm, and some performances of the instrument may then be significantly impacted depending on viewing conditions. In particular, we have identified cases of spectral contrast reduction up to 40%, absolute spectral shifts up to 2-3nm, and spectral smile variability by +/1nm. Finally, we used the MAJIS internal scanning mirror to test its ability to construct hyperspectral images of a few samples: we present the first band depth maps derived with MAJIS while observing a serpentine/carbonate sample, as well as an evaluation of MAJIS spatial point spread function. Overall, the analysis of MAJIS behavior while observing samples confirms most MAJIS expected performance requirements, while revealing subtle spectral perturbations that may be related to stray light and viewing conditions. These differences will be further investigated in-flight during the cruise, with a solar reflected target such as the Moon, as well as Jupiter before the JUICE orbital insertion.

A new technique of percutaneous minimally invasive surgery assisted by magnetic resonance neurography.

In order to release the contracture band completely without damaging normal tissues (such as the sciatic nerve) in the surgical treatment of gluteal muscle contracture (GMC), we tried to display the relationship between normal tissue and contracture bands by magnetic resonance neurography (MRN) images, and to predesign a minimally invasive surgery based on the MRN images in advance. A total of 30 patients (60 hips) were included in this study. MRN scans of the pelvis were performed before surgery. The contracture band shape and external rotation angle (ERA) of the proximal femur were also analyzed. Then, the minimally invasive GMC releasing surgery was performed based on the images and measurements, and during the operation, incision lengths, surgery duration, intraoperative bleeding, and complications were recorded; the time of the first postoperative off-bed activity was also recorded. Furthermore, the patients' clinical functions were evaluated by means of Hip Outcome Score (HOS) and Ye et al's objective assessments, respectively. The contracture bands exhibited three typical types of shape - feather-like, striped, and mixed shapes - in MR images. Guided by MRN images, we designed minimally invasive approaches directed to each hip. These approaches resulted in a shortened incision length in each hip (0.3 cm (SD 0.1)), shorter surgery duration (25.3 minutes (SD 5.8)), less intraoperative bleeding (8.0 ml (SD 3.6)), and shorter time between the end of the operation and the patient's first off-bed activity (17.2 hours (SD 2.0)) in each patient. Meanwhile, no serious postoperative complications occurred in all patients. The mean HOS-Sports subscale of patients increased from 71.0 (SD 5.3) to 94.83 (SD 4.24) at six months postoperatively (p < 0.001). The follow-up outcomes from all patients were "good" and "excellent", based on objective assessments. Preoperative MRN analysis can be used to facilitate the determination of the relationship between contracture band and normal tissues. The minimally invasive surgical design via MRN can avoid nerve damage and improve the release effect.

Retracted] Slug contributes to cancer progression by direct regulation of ERα signaling pathway.

Following the publication of the above paper, it was drawn to the Editor's attention by concerned readers that β‑actin bands shown in Figs. 1, 2 and 4 were strikingly similar, where the experimental conditions reported in Fig. 4 differed from those in Figs. 1 and 2; moreover, the Slug protein bands featured in Figs. 4a and 5a were remarkably similar in spite of the different experimental conditions that were reported in the respective figure legends, and the shape of the vimentin protein bands in Fig. 5e bore a strong similarity to the Slug protein bands that were featured in Fig. 2c, in spite of the bands being of slightly different sizes and arranged in a different orientation. Although the possibility of publishing a corrigendum was considered, software analysis of the highlighted bands performed independently by the Editorial Office demonstrated that the bands in question were likely to have been matching bands. Therefore, given the number of potential concerns that were identified with the assembly of various of the figures in this paper, the Editor of International Journal of Oncology has decided not to proceed with a corrigendum, and has determined that the paper should instead be retracted from the Journal on account of an overall lack of confidence in the originally presented data. The authors were asked for an explanation to account for these concerns, but the Editorial Office did not receive a satisfactory reply. The Editor apologizes to the readership for any inconvenience caused. [International Journal of Oncology 46: 1461‑1472, 2015; DOI: 10.3892/ijo.2015.2878].

GaAs quantum transport: Scrutinizing the effects of pressure, temperature and Rashba-Dresselhaus spin-orbit interactions for next-generation spintronic devices

This research investigates the spin-dependent transmission attributes and associated Giant Magnetoresistance (GMR) effect emerging from spin-polarized electron tunneling in a GaAs quantum well superlattice (QWS). The influence of Rashba and Dresselhaus spin-orbit interactions (SOIs) on transport properties is analyzed under the framework of the scattering matrix method. Our quantitative findings revealed that these spin-orbit couplings (SOCs) introduce inherent spin-filtering mechanisms, significantly influencing transmission probabilities. Furthermore, numerical estimations proved that external perturbations including pressure, temperature and structural modifications considerably impact the quantum transport characteristics of the scrutinized system. Additionally, major outcomes suggest that precise manipulation of spin-dependent transport in GaAs QWS holds promise for advancing spintronics technology. It is found that with well-tuned parameter values, the SOCs behave as a spin-dependent barrier modifying the band shape and its anisotropy. This study offers novel insights into the fundamental physics governing spin-dependent transport within quantum superlattices with promising implications for the development of advanced spintronic devices.

Collision-induced absorptions by pure CO2 in the infrared: New measurements in the 1150–4500 cm−1 spectral range and empirical modeling for applications

Knowledge of collision-induced absorptions (CIA) by pure CO2 for wide temperature ranges is necessary for atmospheric and climate studies of planets and exoplanets with CO2-rich atmospheres. In this work, using spectra measured with a Fourier transform spectrometer for temperatures between 230 K and 295 K at pressures up to 40 bar, several CIA bands in the 1150–4500 cm−1 spectral range have been determined, in some cases for the first time. The results are compared with values reported in the literature, showing good agreements. From data obtained in this work and those in the literature, we propose simple analytical models for the temperature dependent band shape and integrated band intensity (IBI) which enable the calculation of all investigated CIA transitions in a wide temperature range.

Raman spectra of oxidized sulfur species in hydrothermal fluids

Raman spectroscopic determination of sulfur species molalities in hydrothermal fluids requires correct assignment and knowledge of the scattering efficiencies of Raman bands. Therefore, we studied the Raman spectra of NaHSO4 and H2SO4 solutions experimentally to 700 °C, and of Na2SO4, NaHSO4, H2SO4, and H2SO3 solutions by ab initio molecular dynamics simulation at 727 °C. The results indicate that the scattering efficiencies of the νs(SO3), νas(SO3), and ν(S–OH) Raman bands of HSO4−(aq) depend on the H+ activity. The asymmetric shape of the νs(SO3) Raman band of HSO4−(aq) becomes more symmetric with increasing temperature, which correlates with decreasing hydrogen bonding in the molecular environment. Proton activity and ion pairing do not have a large effect on the change in the band asymmetry with temperature, and a resonance effect on the band shape is not observed. Therefore, we attribute the asymmetric shape of the νs(SO3) Raman band of HSO4−(aq) mostly to hydrogen bonding of the proton in the H–OSO3− molecule with water in its environment. The AIMD simulations clarify assignments of Raman bands of H2SO40, specifically to νs(SO2) and νas(SO2) at ∼1140 cm−1 and ∼1370 cm−1, to νs(SO4) and νas(SO4) at ∼970 cm−1 and ∼1220 cm−1, and to νs(S–(OH)2) and νas(S–(OH)2) at ∼750 cm−1 and ∼840 cm−1. In addition, the experiments showed that diamond is not inert to H2SO4 at high temperatures as reduction of S(VI) to S(IV) produces SO20 and oxidation of diamond generates CO20.

Reflectance Spectroscopy of 27 Fine-particulate Mineral Samples from Far-ultraviolet through Mid-infrared (0.12–20 μm)

This paper presents far-ultraviolet through mid-infrared (0.12–20 μm) reflectance spectra of 27 fine-particulate (<10 μm) terrestrial mineral samples, providing continuous spectra that cover an unusually broad spectral range and are of unusually fine particle size relative to most existing spectral libraries. These spectra of common geologic materials are useful for future applications that study the dust on various planetary bodies. Reflectance spectra were acquired of the samples at multiple laboratories at multiple wavelengths. All of the spectra were compared to one another to observe the general, common spectral characteristics (e.g., slope, band shape, and band depth), and the best segments of the spectra representing the mineral reflectance were scaled and spliced together to form a “Frankenspectrum” for each mineral that best represents the full wavelength range of far-ultraviolet, visible, near-infrared, and middle-infrared wavelengths. These scaled and spliced Frankenspectra, as well as the entire set of individual “original” reflectance spectra from each laboratory, are available in the Planetary Data System Geosciences Node.

Facile one-step synthesis and characterization of MnO nanoneedles and their application in solar photocatalysis

Manganese oxide (MnO) colloidal nanoneedles have been successfully synthesized by a facile one-step method based on the alkaline reaction of the precursor manganese acetate salt and excess sodium hydroxide. X-ray diffraction and FT-IR spectroscopy confirmed the synthesized MnO nanoneedles phase and structure. The optical properties of synthesized MnO nanoneedles were studied by UV–Vis absorption spectroscopy. Optical particle size and band gap of synthesized MnO colloidal nanoneedles were calculated. HR-TEM/SEM images and EDX allow us to determined particle shape and size. The photocatalytic activity of the MnO nanoneedles was evaluated using the Congo red azo dye in an aqueous solution under solar light irradiation. The results showed that nanoneedles, compared with commercial ZnO nanoparticles, exhibited high photocatalytic activity. The photocatalytic studies also showed that various parameters such as band gap, size, shape, and rate constant velocity remarkably affected the remotion rate of Congo red azo dye.

Simulation and interpretation of zinc and nitrogen dopants induced defect emissions in monoclinic gallium oxide

Zinc (Zn) and nitrogen (N) are potential acceptor dopants for inducing visible emissions and p-type conductivity in monoclinic gallium oxide (β-Ga2O3), however, the poor understanding of these dopants and their recombination process severely limited the optoelectronic applications. Here, we investigate the zinc (Zn) and nitrogen (N) dopants-induced intraband states and the broadening of defect emission bands due to vibronic coupling of highly transparent β-Ga2O3 films through chemical and optical analyses, as well as density function theory. Incorporating Zn and N in β-Ga2O3 shifts the valence band edge towards the Fermi level and introduces band tail states above the valence band maximum. The emission band from pure β-Ga2O3 becomes significantly broad with the incorporation of Zn and N resulting in two additional emission bands: green luminescence (GL) and red luminescence (RL) along with the characteristic ultraviolet luminescence (UVL) and blue luminescence (BL) of pristine β-Ga2O3. Furthermore, the defect states responsible for these UVL, BL, GL, and RL emissions and their phonon coupling strengths are estimated by simulating the spectral line shape of these emission bands using the configuration coordinate model. The simulation results indicate that the Zn and N dopants-induced intraband states are responsible for the GL, and RL bands. These intraband states are acceptors, which provide p-type conductivity in β-Ga2O3 film.

Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz-Taube Ion.

A long-standing question in electron transfer research concerns the number and identity of collective nuclear motions that drive electron transfer or localisation. It is well established that these nuclear motions are commonly gathered into a so-called electron transfer coordinate. In this theoretical study, we demonstrate that both anti-symmetric and symmetric vibrational motions are intrinsic to bridged systems, and that both are required to explain the characteristic shape of their intervalence charge transfer bands. Using the properties of a two-state Marcus-Hush model, we identify and quantify these two coordinates as linear combinations of normal modes from ab initio calculations. This quantification gives access to the potential coupling, reorganization energy and curvature of the potential energy surfaces involved in electron transfer, independent of any prior assumptions about the system of interest. We showcase these claims with the Creutz-Taube ion, a prototypical Class III mixed valence complex. We find that the symmetric dimension is responsible for the asymmetric band shape, and trace this back to the offset of the ground and excited state potentials in this dimension. The significance of the symmetric dimension originates from geometry dependent coupling, which in turn is a natural consequence of the well-established superexchange mechanism. The conceptual connection between the symmetric and anti-symmetric motions and the superexchange mechanism appears as a general result for bridged systems.

Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion

AbstractA long‐standing question in electron transfer research concerns the number and identity of collective nuclear motions that drive electron transfer or localisation. It is well established that these nuclear motions are commonly gathered into a so‐called electron transfer coordinate. In this theoretical study, we demonstrate that both anti‐symmetric and symmetric vibrational motions are intrinsic to bridged systems, and that both are required to explain the characteristic shape of their intervalence charge transfer bands. Using the properties of a two‐state Marcus–Hush model, we identify and quantify these two coordinates as linear combinations of normal modes from ab initio calculations. This quantification gives access to the potential coupling, reorganization energy and curvature of the potential energy surfaces involved in electron transfer, independent of any prior assumptions about the system of interest. We showcase these claims with the Creutz–Taube ion, a prototypical Class III mixed valence complex. We find that the symmetric dimension is responsible for the asymmetric band shape, and trace this back to the offset of the ground and excited state potentials in this dimension. The significance of the symmetric dimension originates from geometry dependent coupling, which in turn is a natural consequence of the well‐established superexchange mechanism. The conceptual connection between the symmetric and anti‐symmetric motions and the superexchange mechanism appears as a general result for bridged systems.

A previously unknown variant of the calcaneofibular ligament.

The lateral ankle joint is composed of three ligaments: the anterior talofibular ligament (ATFL), posterior talofibular ligament (PTFL) and calcaneofibular ligament (CFL). The ATFL and CFL demonstrate morphological variation, especially regarding their shape and number of bands. During standard anatomical dissection, an unusual type of triple CFL was observed: the CFL was composed of two bands originating on the lateral malleolus, and the presence of a lateral talocalcaneal ligament (LTC) originating on the talus bone. The insertion point of each band was located on the calcaneal bone. An understanding of these anatomical patterns provides a clearer view of ankle joint biomechanics, and improved the planning and performance of surgical treatment.

Assigning the CH stretch overtone spectrum of benzene and naphthalene with extension to anthracene and tetracene using 2- and 3-quanta anharmonic quantum chemical computations.

The CH stretch overtone region (5750-6300 cm-1) of benzene and naphthalene is assigned herein using anharmonic quantum chemical computations, and the trend of how this extends to larger polycyclic aromatic hydrocarbons (PAHs) is established. The assignment of all experimental bands to specific vibrational states is performed for the first time. Resonance polyads and the inclusion of 3-quanta vibrational states are both needed to compute accurate vibrational frequencies with the proper density-of-states to match the experimental band shape. Hundreds of 3-quanta states produce the observed band structure in naphthalene, anthracene, and tetracene, and this number is expected to increase drastically for larger PAHs. The width and shape of the main peak are consistent from naphthalene to anthracene, necessitating further exploration of this trend to confirm whether it is representative of all PAHs in the CH stretch overtone region. Understanding observations of PAH sources in the 1-3 μm region from the NIRSpec instrument aboard JWST requires new computational data, and this study provides a benchmark and foundation for their computation.

Biomarker evidence of early vision and rod energy-linked pathophysiology benefits from very low dose DMSO in 5xFAD mice

Here, we test whether early visual and OCT rod energy-linked biomarkers indicating pathophysiology in nicotinamide nucleotide transhydrogenase (Nnt)-null 5xFAD mice also occur in Nnt-intact 5xFAD mice and whether these biomarkers can be pharmacologically treated. Four-month-old wild-type or 5xFAD C57BL/6 substrains with either a null (B6J) Nnt or intact Nnt gene (B6NTac) and 5xFAD B6J mice treated for one month with either R-carvedilol + vehicle or only vehicle (0.01% DMSO) were studied. The contrast sensitivity (CS), external limiting membrane-retinal pigment epithelium (ELM-RPE) thickness (a proxy for low pH-triggered water removal), profile shape of the hyperreflective band just posterior to the ELM (i.e., the mitochondrial configuration within photoreceptors per aspect ratio [MCP/AR]), and retinal laminar thickness were measured. Both wild-type substrains showed similar visual performance indices and dark-evoked ELM-RPE contraction. The lack of a light–dark change in B6NTac MCP/AR, unlike in B6J mice, is consistent with relatively greater mitochondrial efficiency. 5xFAD B6J mice, but not 5xFAD B6NTac mice, showed lower-than-WT CS. Light-adapted 5xFAD substrains both showed abnormal ELM-RPE contraction and greater-than-WT MCP/AR contraction. The inner retina and superior outer retina were thinner. Treating 5xFAD B6J mice with R-carvedilol + DMSO or DMSO alone corrected CS and ELM-RPE contraction but not supernormal MCP/AR contraction or laminar thinning. These results provide biomarker evidence for prodromal photoreceptor mitochondrial dysfunction/oxidative stress/oxidative damage, which is unrelated to visual performance, as well as the presence of the Nnt gene. This pathophysiology is druggable in 5xFAD mice.

Strong-Field Bloch Electron Interferometry for Band-Structure Retrieval.

When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing formed by two bands, it may be split by undergoing a Landau-Zener transition. We here employ subsequent Landau-Zener transitions to realize strong-field Bloch electron interferometry, allowing us to reveal band structure information. In particular, we measure the Fermi velocity (band slope) of graphene in the vicinity of the K points as (1.07±0.04) nm fs^{-1}. We expect strong-field Bloch electron interferometry for band structure retrieval to apply to a wide range of material systems and experimental conditions, making it suitable for studying transient changes in band structure with femtosecond temporal resolution at ambient conditions.

Modulating electronic structure by interlayer spacing and twist on bilayer bismuthene.

Modulation of the electronic structure has played a crucial role in advancing the field of two-dimensional materials, but there are still many unexplored directions, such as the twist angle for a novel degree of freedom, for modulating the properties of heterostructures. We observed a distinct pattern in the energy bands of bilayer bismuthene, demonstrating that modulating the twist angle and interlayer spacing significantly influences interlayer interactions. Our study of various interlayer spacings and twist angles revealed a close relationship between bandgap size and interlayer spacing, while the twist angle notably affects the shape of the energy bands. Furthermore, we observed a synergistic effect between these two factors. As the twist angle decreases, the energy bands become flat, and flat bands can be generated without requiring a specific angle on bilayer bismuthene. Our results suggest a promising way to tailor the energy band structure of bilayer 2D materials by varying the interlayer spacing and twist angle.

Enhancing thermoelectric performance of AB2Sb2-type Zintl phase through band shaping and lattice distortion

AB2Sb2-type Zintl phases, especially Mg3Sb2, have garnered widespread attention in virtue of their nontoxic constituent elements and outstanding thermoelectric performance in n-type materials. However, the p-type counterpart of AB2Sb2 still struggles with a low figure of merit zT, primarily because of the limited valence band degeneracy, large band effective mass, and relatively high thermal conductivity. Here we simultaneously optimize the electrical and thermal transports of p-type AB2Sb2-based materials through shaping the band edge and distorting the crystal lattice. By alloying Zn at Mg2 site and Ca at Mg1 site, we successfully decorate the crystal lattice of Mg3Sb2 in real space and thereby modify the band structure in reciprocal space. Zn alloying promotes the band degeneracy while Ca alloying reduce the single band effective mass, which largely promotes the transport of charge carriers. Moreover, the distorted crystal lattice effectively blocks the heat-carry phonons to reduce the lattice thermal conductivity κL. A high zT of 0.81 is finally realized at 750 K in our Zn/Ca co-alloyed samples, which is three times larger than that of Mg3Sb2 matrix. Our work opens new possibilities for the synthetic optimization of both electrical and thermal transports in Zintl phase and other thermoelectric systems.

Shear band mediated microstructure in an accumulative roll bonded α-brass alloy during strain path changes and annealing

Strain path changes of the accumulative roll bonded 90Cu–10Zn brass and its influence on the shear band structure is the aim of the present study. The effect of post-annealing was also studied in terms of shear bands and texture development. By changing the strain path, the shape of the shear bands has been changed and the material showed two different configurations of shear bands following deformation. Moreover, the XRD-based textural investigations elucidated similarities for the strain paths with similar shear bands. After annealing, a complete restoration occurred for all paths also entailed identical mechanical properties. The development of dual grain size after annealing can also be correlated to the shear band evolution. However, the textural variations for the annealed brass confirmed a textural complexity in shear-banded brass.