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1.
J Hazard Mater ; 470: 134104, 2024 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-38569336

RESUMEN

Understanding radioactive Cs contamination has been a central issue at Fukushima Daiichi and other nuclear legacy sites; however, atomic-scale characterization of radioactive Cs in environmental samples has never been achieved. Here we report, for the first time, the direct imaging of radioactive Cs atoms using high-resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). In Cs-rich microparticles collected from Japan, we document inclusions that contain 27 - 36 wt% of Cs (reported as Cs2O) in a zeolite: pollucite. The compositions of three pollucite inclusions are (Cs1.86K0.11Rb0.19Ba0.22)2.4(Fe0.85Zn0.84X0.31)2.0Si4.1O12, (Cs1.19K0.05Rb0.19Ba0.22)1.7(Fe0.66Zn0.32X0.41)1.4Si4.6O12, and (Cs1.27K0.21Rb0.29Ba0.15)1.9(Fe0.60Zn0.32X0.69)1.6Si4.4O12 (X includes other cations). HAADF-STEM imaging of pollucite, viewed along the [111] zone axis, revealed an array of Cs atoms, which is consistent with a simulated image using the multi-slice method. The occurrence of pollucite indicates that locally enriched Cs reacted with siliceous substances during the Fukushima meltdowns, presumably through volatilization and condensation. Beta radiation doses from the incorporated Cs are estimated to reach 106 - 107 Gy, which is more than three orders of magnitude less than typical amorphization dose of zeolite. The atomic-resolution imaging of radioactive Cs is an important advance for better understanding the fate of radioactive Cs inside and outside of nuclear reactors damaged by meltdown events.

2.
Spine Surg Relat Res ; 8(1): 51-57, 2024 Jan 27.
Artículo en Inglés | MEDLINE | ID: mdl-38343413

RESUMEN

Introduction: Posterior lumbar interbody fusion (PLIF) is a common treatment for nerve root disease associated with lumbar foraminal stenosis or lumbar spondylolisthesis. At our institution, PLIF is usually performed with high-angle cages and posterior column osteotomy (PLIF with HAP). However, not all patients achieve sufficient segmental lumbar lordosis (SLL). This study determined whether the location of PLIF cages affect local lumbar lordosis formation. Methods: A total of 59 patients who underwent L4/5 PLIF with HAP at our hospital, using the same titanium control cage model, were enrolled in this cohort study. The mean ratio of the distance from the posterior edge of the cage to the posterior wall of the vertebral body/vertebral length (RDCV) immediately after surgery was 16.5%. The patients were divided into two groups according to RDCV <16.5% (group P) and ≥16.5% (group G). The preoperative and 6-month postoperative slip rate (%slip), SLL, local disk angle (LDA), ratio of disk height/vertebral height (RDV), 6-month postoperative RDCV, ratio of cage length/vertebral length (RCVL), and ratio of posterior disk height/anterior disk height at the fixed level (RPA) were evaluated via simple lumbar spine X-ray. The preoperative and 6-month postoperative Japanese Orthopedic Association (JOA) and low back pain visual analog scale (VAS) scores were also evaluated. Results: Groups G and P included 31 and 28 patients, respectively. The preoperative %slip, SLL, LDA, RDV, JOA score, and low back pain VAS score were not significantly different between the groups. In groups G and P, 6-month postoperative %slip, SLL, LDA, RDV, RDCV, RCVL, and RPA were 3.3% and 7.9%, 18.6° and 15.4°, 9.7° and 8.0°, 36.6% and 40.3%, 21.1% and 10.1%, 71.4% and 77.0%, and 56.1% and 67.7%, respectively. The 6-month postoperative SLL, LDA, RDV, RDCV, RCVL, and RPA significantly differed (p=0.03, 0.02, 0.02, <0.001, <0.001, and <0.001, respectively). Conclusions: Anterior PLIF cage placement relative to the vertebral body is necessary for good SLL in PLIF.

3.
Materials (Basel) ; 17(2)2024 Jan 21.
Artículo en Inglés | MEDLINE | ID: mdl-38276453

RESUMEN

The low-temperature impact toughness of nodular cast iron can be significantly enhanced by heat treatment, and thus meet the severe service requirements in the fields of high-speed rail and power generation, etc. In order to explore the enhancement mechanism, microstructure, hardness, composition and other characteristics of as-cast and heat-treated nodular cast iron is systematically tested and compared by optical microscopy, microhardness tester, EBSD, SEM, electron probe, and impact toughness testing machine in this study. The results show that heat treatment has little effect on the morphology and size of graphite in nodular cast iron, ignores the effect on the grain size, morphology, and distribution of ferritic matrix, and has little effect on the hardness and exchange of elements, while it is meaningful to find that heat treatment brings about significant decrease in high-angle grain boundaries (HAGB) between 59° and 60°, decreasing from 10% to 3%. Therefore, the significant enhancement of low-temperature impact toughness of nodular cast iron by heat treatment may result from the obvious decrease in HAGB between 59° and 60°, instead of other reasons. From this perspective, the study can provide novel ideas for optimizing the heat treatment process of nodular cast iron.

4.
Int J Surg Case Rep ; 114: 109088, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38056166

RESUMEN

INTRODUCTION AND IMPORTANCE: A high-angle thoracolumbar kyphotic deformity (TLKD) may complicate surgical rectification of AS patients since one-stage two-level pedicle subtraction osteotomy (PSO), which provides high-angular correction, leads to excessive blood loss, neurological deficits and fixation failures. This case series presents the long-term results of one-stage single level PSO with Ponte osteotomy (PO) in the treatment of AS patients with high-angle TLKD. CASE PRESENTATION: This case series presents two AS patients with high kyphotic angles (KAs) of 86.1o. We collected data retrospectively from our institution's database between 2019 and 2023. A sagittal axis imbalance was the only complaint initially, no neurological deficits or other problems. A PSO augmented by PO was performed with a decompression laminectomy. Intraoperative monitoring (IOM) during reduction was used to observe neurological deficits. Blood loss at the highest rate was 1000 cc. It corrected 57.8o of KA postoperatively without neurological deficits. We found consistent results over 36 months. CLINICAL DISCUSSION: A thorough analytical approach may help diagnose AS. One-stage single-level PSO may correct high-angle TLKD in AS patients effectively. To achieve greater angular correction, PO, a less risky osteotomy, must be added. Decompression laminectomy is vital before osteotomy and IOM is crucial during reduction to prevent nerve injury. Even with two osteotomies, there was less blood loss than previously reported. These impressive long-term results call for further research. CONCLUSION: Combined PSO and PO with IOM efficiently magnifies the angular correction without postoperative neurological deficits or excessive blood loss in AS patients with high-angle TLKD.

5.
BMC Oral Health ; 23(1): 605, 2023 08 29.
Artículo en Inglés | MEDLINE | ID: mdl-37644470

RESUMEN

INTRODUCTION: This retrospective cohort study aimed to compare the change in upper airway and craniocervical posture after orthodontic treatment between adolescent and adult patients with Class II high-angle malocclusion. METHODS: A total of 12 adolescent (mean ± standard deviation age = 13.0 ± 2.0 years) and 12 adult patients with Class II high-angle malocclusion (mean ± standard deviation age = 23.7 ± 6.4 years) were selected in this study. The lateral cephalograms and cone beam computed tomography images of adolescent and adult patients were taken before and after treatment, which can be employed to evaluate the variables of craniofacial morphology, upper airway, and craniocervical posture through paired t tests, respectively. An independent sample t test was performed to observe the differences between two groups after orthodontic intervention. For adults and adolescents, the correlation between craniofacial morphology, upper airway, and craniocervical posture was determined through Pearson correlation analysis. RESULTS: In all subjects, the improvements in vertical and sagittal facial morphology after treatment were observed. Anterior and inferior movements of the hyoid bone, an increase of upper airway dimension, posterior tipping of the head and a reduction of cervical inclination in the lower and middle segments post-treatment were identified in adolescence (P < 0.05). Adults displayed anterior movements of the hyoid bone, whereas no significant difference was observed in upper airway dimension and craniocervical posture (P < 0.05). Notable differences were identified in the change of hyoid position and airway volume between two groups (P > 0.05). Mandibular plane inclination, growth pattern, occlusal plane inclination, and chin position were all significantly correlated with craniocervical posture in adolescent patients. Besides, the mandibular growth pattern and chin position in adult patients were significantly correlated with craniocervical posture (P < 0.05). CONCLUSIONS: Orthodontic treatment is capable of enhancing the facial profile of patients with skeletal class II high-angle while improving their upper airway morphology and craniocervical posture, where adolescents and adults differ substantially in that the former exhibit a more favorable alteration in the airway-craniocervical functional environment.


Asunto(s)
Maloclusión Clase II de Angle , Nariz , Humanos , Adolescente , Adulto , Niño , Adulto Joven , Proyectos Piloto , Estudios Retrospectivos , Atención Odontológica , Maloclusión Clase II de Angle/diagnóstico por imagen , Maloclusión Clase II de Angle/terapia
6.
Int Orthod ; 21(3): 100776, 2023 09.
Artículo en Inglés | MEDLINE | ID: mdl-37257395

RESUMEN

This case report describes a complex full-step class II high angle case in an adult patient treated with lingual straight-wire appliance, premolar extractions and orthognathic surgery. With the twofold aim of obtaining ideal occlusal relationship and aesthetic improvement, surgical treatment with appropriate biomechanical strategies, including extraction choice and torque control during space closure, are needed to achieve the planned results. This case report demonstrates the possibility of solving successfully severe sagittal, transverse and vertical discrepancies in an adult patient with surgical treatment by means of an invisible technique. This report also underlines the need for precise biomechanical control, including set-up overcorrections and an auxiliary spring to manage teeth inclination, in lingual orthodontics extraction cases.


Asunto(s)
Maloclusión Clase II de Angle , Cirugía Ortognática , Humanos , Adulto , Diente Premolar/cirugía , Torque , Maloclusión Clase II de Angle/cirugía , Estética Dental , Cefalometría/métodos
7.
Int Orthod ; 21(1): 100717, 2023 03.
Artículo en Inglés | MEDLINE | ID: mdl-36521308

RESUMEN

This case report describes the treatment of an adolescent patient with an Angle Class II malocclusion, severe open bite and overjet, proclined incisors, skeletal Class II anteroposterior dysplasia, high mandibular plane angle and convex profile. The importance of stopping of a prolonged thumb sucking habit, which was a major causative factor of the open bite is discussed. A combination of a high-pull headgear and a modified transpalatal arch with a loop embedded with resin, at a distance from the palate, were used along with an Edgewise appliance. Treatment timing, favourable growth and good patient response led to an optimal outcome with excellent stability of the treatment results five years and five months post-treatment.


Asunto(s)
Maloclusión Clase II de Angle , Mordida Abierta , Sobremordida , Adolescente , Humanos , Cefalometría/métodos , Mordida Abierta/diagnóstico por imagen , Mordida Abierta/terapia , Resultado del Tratamiento , Maloclusión Clase II de Angle/diagnóstico por imagen , Maloclusión Clase II de Angle/terapia , Aparatos de Tracción Extraoral
8.
Materials (Basel) ; 15(17)2022 Aug 25.
Artículo en Inglés | MEDLINE | ID: mdl-36079244

RESUMEN

AS41 magnesium alloy possesses outstanding performance features such as light weight, high strength to toughness ratio and excellent heat resistance due to the addition of Si element, while traditional casting methods are prone to inducing large grain size and coarse Mg2Si phase. In this study, we first reported utilizing the selective laser melting (SLM) technique, fabricating AS41 samples and exploring the effect of laser energy densities on the metallurgical quality by characterizing and investigating the microstructure and mechanical properties. Results showed that the optimal laser energy density range was 60 to 100 J/mm3. Average grain size of only 2.9 µm was obtained with weak texture strength of 1.65 in {0001} orientation. Meanwhile, many dispersed secondary ß-Mg17Al12 and Mg2Si phases were distributed inside the α-Mg matrix. It was confirmed that the SLM process introduced more grain recrystallization, inducing giant high-angle grain boundaries (HAGBs) and hindering the movement of dislocations, therefore forming dislocation strengthening while achieving grain refinement strengthening. Finally, three times the ultimate tensile strength of 313.7 MPa and higher microhardness of 96.4 HV than those of the as-cast state were obtained, verifying that the combined effect of grain refinement, solid solution strengthening and precipitation strengthening was responsible for the increased strength. This work provides new insight and a new approach to preparing AS41 magnesium alloy.

9.
J Oral Sci ; 64(4): 315-318, 2022 Oct 01.
Artículo en Inglés | MEDLINE | ID: mdl-36002268

RESUMEN

This report discusses a case of a 20 year and 7-month-old female patient with a skeletal maxillary protrusion with gummy smile, crowding, and high angle due to horizontal protrusion of the maxillary anterior teeth. The gummy smile in this case was improved by an upward movement of the occlusal plane associated with maxillary molar intrusion and sufficient lingual movement while performing maxillary anterior teeth intrusion. Following treatment, it was stable even after 8 years of retention. Thus, it is important to ascertain the cause of gummy smile, and establish whether it is due to the vertical maxillary excess in the maxillary anterior teeth, or the horizontal protrusion of the maxillary anterior teeth.


Asunto(s)
Maloclusión Clase II de Angle , Maloclusión , Métodos de Anclaje en Ortodoncia , Tornillos Óseos , Cefalometría , Estética Dental , Femenino , Encía , Humanos , Lactante , Maloclusión Clase II de Angle/terapia , Sonrisa
10.
Ultramicroscopy ; 239: 113562, 2022 09.
Artículo en Inglés | MEDLINE | ID: mdl-35675735

RESUMEN

Preservation of analyte integrity during focused ion beam (FIB) sample preparation is a significant challenge in the scanning transmission electron microscopy (STEM) characterization of plan-view samples with sensitive surface chemistries. This can preclude the characterization of atomic arrangements, nanoscale surface coverages, and distributions and morphologies of functional molecular materials composed of surface-immobilized metal nanoparticles, clusters or coordination complexes. This work demonstrates effective protection of Pt nanoparticle (NP) morphology through a plan-view FIB lift-out and thinning procedure by encapsulating the sample surface in an Al2O3 overlayer grown by atomic layer deposition (ALD). High-angle annular dark field (HAADF)-STEM analysis was used in concert with energy dispersive X-ray spectroscopy (EDS) to identify and image sub-10 nm features attributed to Pt and to evaluate the distribution of implanted Ga+ (derived from the FIB milling beam). ALD is a mild chemical vapor deposition (CVD) technique that has the capability to generate dense, pinhole-free films with tunable compositions and properties, making this ALD-FIB procedure applicable to many sample architectures for plan-view lamella preparation and STEM analysis.


Asunto(s)
Nanopartículas del Metal , Microscopía Electrónica de Transmisión de Rastreo , Espectrometría por Rayos X
11.
ACS Appl Mater Interfaces ; 14(16): 18825-18834, 2022 Apr 27.
Artículo en Inglés | MEDLINE | ID: mdl-35427107

RESUMEN

The broadband antireflective (AR) effect for wide incident angles has a significant effect on the photoconversion efficiency of photovoltaics and visibility of large-format display panels. The fabrication of surface nanostructures has continued to attract research interest as an effective way to provide such optical performance. However, the effects of different nanostructure geometries are not fully understood, especially for wide-angle AR effects. In this work, we conduct a systematic analysis of the effect of periodic nanostructures such as nanocones (NCs) and inverted nanocones (INCs) on anti-reflectivity at high angles of incidence (AOIs) in terms of light scattering, guided-mode resonance (GMR), and internal reflections. NCs provide good coupling of light scattering and GMR because of their protruding geometry; hence, reduced reflectance can be obtained in the short wavelength region. Further, NCs exhibit relatively weaker GMR intensities and internal reflections, resulting in low reflectance in the long wavelength region. Therefore, NCs offer a superior broadband AR effect for high AOIs compared with INCs. Based on this analysis, we demonstrate an extremely low average reflectance (5.4%) compared to that of the bare substrate (34.7%) for the entire visible range at an AOI of 75° by fabricating NCs on both sides of the substrate.

12.
Int Orthod ; 20(1): 100605, 2022 03.
Artículo en Inglés | MEDLINE | ID: mdl-35042658

RESUMEN

This case report describes the complex situation of a young adult Class II hyperdivergent patient treated by premolar extraction with a straight wire lingual appliance. Despite the patient's refusal to undergo surgical treatment, the dual goals of ideal occlusal relationship and profile improvement were achieved through a well thought-out biomechanical strategy with appropriate extraction choice and anchorage control during space closure. This case report demonstrates the possibility of successfully resolving severe sagittal and vertical discrepancies in an adult patient without surgical treatment using a completely invisible technique. This report also highlights the need for careful planning during the diagnostic and treatment phases.


Asunto(s)
Maloclusión Clase II de Angle , Métodos de Anclaje en Ortodoncia , Adulto , Diente Premolar/cirugía , Cefalometría/métodos , Humanos , Maloclusión Clase II de Angle/diagnóstico por imagen , Maloclusión Clase II de Angle/terapia , Métodos de Anclaje en Ortodoncia/métodos , Diseño de Aparato Ortodóncico , Técnicas de Movimiento Dental , Adulto Joven
13.
Microsc Microanal ; : 1-11, 2021 Jun 30.
Artículo en Inglés | MEDLINE | ID: mdl-34190039

RESUMEN

The precise structural solution of crystals on a mesostructural scale is challenging due to the difficulties in obtaining electron diffraction and the complicated relationship between the crystal structure factors (CSFs) and the conventional underfocus phase-contrast transmission electron microscopy (TEM) images due to the large unit cell and the complex structures. Here, we present the structural investigation of mesostructured crystals via the combination of electron crystallographic Fourier synthesis and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that only relies on the mass-thickness contrast. The three-dimensional electrostatic potential is reconstructed from the amplitudes and phases extracted from the Fourier transforms of the corresponding HAADF-STEM images and merged into a set of CSFs. This method is verified on silica scaffolds following a shifted double-diamond surface network with space group I41/amd. The results indicate that electron crystallography reconstruction by HAADF-STEM images is more suitable and accurate in determining the structure in comparison with conventional TEM electron crystallography reconstruction. This approach transfers the contrast of mesostructured crystals to images more accurately and the relationship between the Fourier transforms of HAADF-STEM images and the CSFs is more intuitive. It shows great advantages for the structural solution of crystals on the mesostructural scale.

14.
ACS Appl Mater Interfaces ; 13(20): 24304-24313, 2021 May 26.
Artículo en Inglés | MEDLINE | ID: mdl-33983698

RESUMEN

Over the years, numerous studies have attempted to develop two-dimensional (2D) materials for improving both the applicability and performance of thermoelectric devices. Among the 2D materials, graphene is one of the promising candidates for thermoelectric materials owing to its extraordinary electrical properties, flexibility, and nontoxicity. However, graphene synthesized through traditional methods suffers from a low Seebeck coefficient and high thermal conductivity, resulting in an extremely low thermoelectric figure of merit (ZT). Here, we present an atomic-scale defect engineering strategy to improve the thermoelectric properties of graphene using embedded high-angle tilt boundary (HATB) domains in graphene films. These HATB domains serve as both energy filtering sites to filter out lower-energy charge carriers and scattering sites for phonons. Compared to the conventionally grown chemical vapor deposited graphene, the graphene with HATB domains shows an improved Seebeck coefficient (50.1 vs 21.1 µV K-1) and reduced thermal conductivity (382 vs 952 W m-1K-1), resulting in a ZT value that is ∼7 times greater at 350 K. This defect engineering strategy is promising not only for graphene-based materials but also for 2D materials, in general, where further research and optimization could overcome the limitations of conventional bulk thermoelectric materials in energy-harvesting systems.

15.
Arch Oral Biol ; 127: 105157, 2021 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-34015688

RESUMEN

OBJECTIVE: To use cone beam computed tomography (CBCT) scans to analyze mandibular symmetry, the occlusal plane and their correlations in patients with high-angle skeletal class III malocclusion and jaw deformity. DESIGN: Reconstructed images simulated of CBCT data of 20 adult patients with high-angle skeletal class III malocclusion and jaw asymmetry (Experimental group) and 20 adult patients of skeletal class I with normal faces (Control group) were measured with a three-dimensional (3D) geometric morphological measurement system. Related landmarks, lines and planes were marked and relevant distances and angles of 3D craniofacial structures were measured. The Student t-test was performed to assess symmetry. With the help of the Pearson correlation and Linear regression, we explored the correlations and other relationships among them. RESULTS: Compared with control group, the symmetrical differences in experimental group were concentrated in condyle, coracoid process, mandibular angle, mandibular first molar area and the chin (P < 0.05). A strong positive correlation was found between the degree of mandibular deviation and the inclination of the occlusal plane in the coronal position (r = 0.860, P < 0.001) and a linear relationship between them was found: Y = 1.300 + 0.419X (the inclination of occlusal plane was Y, and the mandibular deviation was X). CONCLUSIONS: Certain characteristics of mandibular symmetry and the occlusal plane were found in patients with high-angle skeletal class III malocclusion and jaw asymmetry. These findings provide references for doctors to pay attention to the degree and location of mandibular asymmetry and to determine the occlusal plane.


Asunto(s)
Oclusión Dental , Maloclusión , Adulto , Cefalometría , Tomografía Computarizada de Haz Cónico , Humanos , Imagenología Tridimensional , Mandíbula/diagnóstico por imagen
16.
Microsc Microanal ; 27(1): 90-98, 2021 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-33222719

RESUMEN

Achieving sub-picometer precision measurements of atomic column positions in high-resolution scanning transmission electron microscope images using nonrigid registration (NRR) and averaging of image series requires careful optimization of experimental conditions and the parameters of the registration algorithm. On experimental data from SrTiO3 [100], sub-pm precision requires alignment of the sample to the zone axis to within 1 mrad tilt and sample drift of less than 1 nm/min. At fixed total electron dose for the series, precision in the fast scan direction improves with shorter pixel dwell time to the limit of our microscope hardware, but the best precision along the slow scan direction occurs at 6 µs/px dwell time. Within the NRR algorithm, the "smoothness factor" that penalizes large estimated shifts is the most important parameter for sub-pm precision, but in general, the precision of NRR images is robust over a wide range of parameters.

17.
Bull Tokyo Dent Coll ; 61(4): 243-253, 2020 Dec 16.
Artículo en Inglés | MEDLINE | ID: mdl-33177274

RESUMEN

This report describes a patient with severe high angle class II malocclusion and mandibular retrusion in whom surgical orthodontic treatment to prevent an increase in ramus height resulted in a significant improvement in esthetics and long-term stability. The patient was a woman aged 30 years 5 months who presented with the chief complaint of maxillary protrusion. She had a convex facial type, a chin button on lip sealing, and a gummy smile. Cephalometric analysis revealed a normal maxilla anterior-posterior position, but significant mandibular retrusion with pronounced clockwise rotation. The anterior maxillary tooth axis was standard, but labially inclined in the mandible. Based on these findings, the diagnosis was skeletal class II high angle malocclusion and mandibular retrusion. The proposed treatment plan comprised 2-jaw surgery with premolar extraction. Le Fort I osteotomy, in particular, was planned in the maxilla to move the ANS upward by 3.0 mm and the PNS downward by 3.0 mm. Sagittal split ramus osteotomy (SSRO) was planned to adjust the mandible and move the mandible forward by 10.0 mm. To prevent postoperative relapse, the short lingual split method was used in performing the SSRO. The mandible was split to minimize stretching of the median pterygoid muscle. Postoperatively, the ANS, PNS, and pogonion showed movement of 2.0 mm upward, 3.0 mm downward, and 8.0 mm forward, respectively. Additionally, lip closure was now natural, and the gummy smile had markedly improved. At 6 years postoperatively, there has been no change skeletally or dentally. Follow-up is being continued to monitor further progress.


Asunto(s)
Maloclusión de Angle Clase III , Maloclusión Clase II de Angle , Retrognatismo , Adulto , Cefalometría , Estética Dental , Femenino , Humanos , Maloclusión Clase II de Angle/cirugía , Mandíbula/cirugía , Maxilar/cirugía , Osteotomía Le Fort
18.
ChemistryOpen ; 9(9): 921-928, 2020 09.
Artículo en Inglés | MEDLINE | ID: mdl-32913699

RESUMEN

The refrigerant trans-1,3,3,3-tetrafluoropropene (HFO-1234ze) is used as a replacement for former cooling agents that have been phased-out due to their global warming potential or ozone depleting potential. Although it is used on a large scale, only a few vibrational data and no structural data of HFO-1234ze are known. We report structure determinations based on low-temperature single-crystal X-ray diffraction data as well as gas-phase diffraction data of HFO-1234ze and HFO-1234yf (2,3,3,3-tetrafluoropropene). Furthermore, vibrational spectra of HFO-1234ze in all phases are described. The results are discussed together with quantum-chemical calculations on the PBE0/cc-pVTZ level of theory. Combustion experiments of HFO-1234ze show carbonyl difluoride, carbon dioxide and hydrogen fluoride to be the main combustion products.

19.
ACS Appl Mater Interfaces ; 12(40): 45558-45563, 2020 Oct 07.
Artículo en Inglés | MEDLINE | ID: mdl-32915546

RESUMEN

Understanding the chemistry at twin boundaries (TB) is a well-recognized challenge, which could enable the capabilities to manipulate the functional properties in complex oxides. The study of this atomic imperfection becomes even more important, as the presence of twin boundaries has been widely observed in materials, regardless of the dimensionalities, due to the complexities in growth methods. In the present study, we provide atomic-scale insights into a ∑3(111̅) ⟨11̅0⟩ twin boundary present in pyrochlore-structured Gd2Ti2O7 using atomic-resolution electron microscopy and atomistic modeling. The formation of the observed TB occurs along (111̅) with a 71° angle between two symmetrically arranged crystals. We observe distortions (∼3 to 5% strain) in the atomic structure at the TB with an increase in Gd-Gd (0.66 ± 0.03 nm) and Ti-Ti (0.65 ± 0.02 nm) bond lengths in the (11̅0) plane, as compared to 0.63 nm in the ordered structure. Using atomistic modeling, we further calculate the oxygen migration barrier for vacancy hopping at 48f-48f sites in the pyrochlore structure, which is the primary diffusion pathway for fast oxygen transport. The mean migration barrier is lowered by ∼25% to 0.9 eV at the TB as compared to 1.23 eV in the bulk, suggesting the ease in oxygen transport through the ∑3 twin boundaries. Overall, these results offer a critical understanding of the atomic arrangement at the twin boundaries in pyrochlores, leading to control of the interplay between defects and properties.

20.
Microscopy (Oxf) ; 69(1): 26-30, 2020 Mar 09.
Artículo en Inglés | MEDLINE | ID: mdl-31977045

RESUMEN

The properties of core-shell nanoparticles, which are used for many catalytic processes as an alternative to platinum, depend on the size of both the particle and the shell. It is thus necessary to develop a quantitative method to determine the shell thickness. Pd-Pt core-shell particles were analyzed using scanning transmission electron microscopy (STEM) and energy-dispersive X-ray spectroscopy (EDX). Quantitative EDX line profiles acquired from the core-shell particle were compared to four core-shell models. The results indicate that the thickness of the Pt shell corresponds to two atomic layers. Meanwhile, high-angle annular dark-field STEM images from the same particle were analyzed and compared to simulated images. Again, this experiment demonstrates that the shell thickness was of two atomic layers. Our results indicate that, in small particles, it is possible to use EDX for a precise atomic-scale quantitative analysis.

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