Structural and electronic properties of layered arsenic and antimony arsenide

Layered materials exhibit intriguing electronic characteristics and the search for new types of two-dimensional (2D) structures is of importance for future device fabrication. Using state-of-art first principle calculations, we identify and characterize the structural and electronic properties of two 2D layered arsenic materials, namely, arsenic and its alloy AsSb. The stable 2D structural configuration of arsenic is confirmed to be the low-buckled two-dimensional hexagonal structure by phonon and binding energy calculations. The monolayer exhibits indirect semiconducting properties with gap around 1.5 eV (corrected to 2.2 eV by hybrid function), which can be modulated into a direct semiconductor within a small amount of tensile strain. These semiconducting properties are preserved when cutting into 1D nanoribbons, but the band gap is edge dependent. It is interesting to find that an indirect to direct gap transition can be achieved under strain modulation of the armchair ribbon. Essentially the same phenomena can be found in layered AsSb, except a weak Rashba induced band splitting is present in AsSb due to the nonsymmetric structure and spin orbit coupling. When an additional layer is added on the top, a semiconductor–metal transition will occur. The findings here broaden the family of 2D materials beyond graphene and transition metal dichalcogenides and provide useful information for experimental fabrication of new layered materials with possible application in optoelectronics.

Genetic characterisation and structural analysis of the O-specific polysaccharide of Yersinia pseudotuberculosis serotype O:1c

Many, but not all, of the current 21 serotypes of Yersinia pseudotuberculosis have been investigated with regard to the chemical structures of their O-specific polysaccharide (OPS) and the genetic basis of their biosynthesis. Completion of the genetics and structures of the remaining serotypes will enhance our understanding of the emerging relationship between genetics and structures within this species. Here, we present a structural and genetic analysis of the Y. pseudotuberculosis serotype O:1c OPS. Our results showed that this OPS has the same backbone as Y. pseudotuberculosis O:2b, but with a 3,6-dideoxy-D-ribo-hexofuranose (paratofuranose, Parf) side-branch instead of a 3,6-dideoxy-D-xylo-hexopyranose (abequopyranose, Abep). The 3'-end of the gene cluster is the same as for O:2b and has the genes for synthesis of the backbone and for processing the completed repeat unit. The 5'-end of the cluster consists of the same genes as O:1b for synthesis of Parf and a related gene for its transfer to the repeating unit backbone.

Variation in the OC locus of Acinetobacter baumannii genomes predicts extensive structural diversity in the Lipooligosaccharide

Lipooligosaccharide (LOS) is a complex surface structure that is linked to many pathogenic properties of Acinetobacter baumannii. In A. baumannii, the genes responsible for the synthesis of the outer core (OC) component of the LOS are located between ilvE and aspS. The content of the OC locus is usually variable within a species, and examination of 6 complete and 227 draft A. baumannii genome sequences available in GenBank non-redundant and Whole Genome Shotgun databases revealed nine distinct new types, OCL4-OCL12, in addition to the three known ones. The twelve gene clusters fell into two distinct groups, designated Group A and Group B, based on similarities in the genes present. OCL6 (Group B) was unique in that it included genes for the synthesis of L-Rhamnosep. Genetic exchange of the different configurations between strains has occurred as some OC forms were found in several different sequence types (STs). OCL1 (Group A) was the most widely distributed being present in 18 STs, and OCL6 was found in 16 STs. Variation within clones was also observed, with more than one OC locus type found in the two globally disseminated clones, GC1 and GC2, that include the majority of multiply antibiotic resistant isolates. OCL1 was the most abundant gene cluster in both GC1 and GC2 genomes but GC1 isolates also carried OCL2, OCL3 or OCL5, and OCL3 was also present in GC2. As replacement of the OC locus in the major global clones indicates the presence of sub-lineages, a PCR typing scheme was developed to rapidly distinguish Group A and Group B types, and to distinguish the specific forms found in GC1 and GC2 isolates.

Influence of the structural characteristic of pyrolysis products on thermal stability of styrene-butadiene rubber composites reinforced by different particle sized kaolinites

A series of rubber composites were prepared by blending styrene-butadiene rubber (SBR) latex and the different particle sized kaolinites. The thermal stabilities of the rubber composites were characterized using thermogravimetry, digital photography, scanning electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and Raman spectroscopy. Kaolinite SBR composites showed much greater thermal stability when compared with that of the pure SBR. With the increase of kaolinite particle size, the pyrolysis products became much looser; the char layer and crystalline carbon content gradually decreased in the pyrolysis residues. The pyrolysis residues of the SBR composites filled with the different particle sized kaolinites showed some remarkable changes in structural characteristics. The increase of kaolinite particle size was not beneficial to form the compact and stable crystalline carbon in the pyrolysis process, and resulted in a negative influence in improving the thermal stability of kaolinite/SBR composites.

Structural characterization of hydrogen peroxide‐oxidized anthracites by X-ray diffraction, Fourier transform infrared spectroscopy, and Raman spectra

The structural characteristics of raw coal and hydrogen peroxide (H2O2)-oxidized coals were investigated using scanning electron microscopy, X-ray diffraction (XRD), Raman spectra, and Fourier transform infrared (FT-IR) spectroscopy. The results indicate that the derivative coals oxidized by H2O2 are improved noticeably in aromaticity and show an increase first and then a decrease up to the highest aromaticity at 24 h. The stacking layer number of crystalline carbon decreases and the aspect ratio (width versus stacking height) increases with an increase in oxidation time. The content of crystalline carbon shows the same change tendency as the aromaticity measured by XRD. The hydroxyl bands of oxidized coals become much stronger due to an increase in soluble fatty acids and alcohols as a result of the oxidation of the aromatic and aliphatic C‐H bonds. In addition, the derivative coals display a decrease first and then an increase in the intensity of aliphatic C‐H bond and present a diametrically opposite tendency in the aromatic C‐H bonds with an increase in oxidation time. There is good agreement with the changes of aromaticity and crystalline carbon content as measured by XRD and Raman spectra. The particle size of oxidized coals (<200 nm in width) shows a significant decrease compared with that of raw coal (1 μm). This study reveals that the optimal oxidation time is ∼24 h for improving the aromaticity and crystalline carbon content of H2O2-oxidized coals. This process can help us obtain superfine crystalline carbon materials similar to graphite in structure.

Development of a cost-effective and flexible vibration DAQ system for long-term continuous structural health monitoring

In the structural health monitoring (SHM) field, long-term continuous vibration-based monitoring is becoming increasingly popular as this could keep track of the health status of structures during their service lives. However, implementing such a system is not always feasible due to on-going conflicts between budget constraints and the need of sophisticated systems to monitor real-world structures under their demanding in-service conditions. To address this problem, this paper presents a comprehensive development of a cost-effective and flexible vibration DAQ system for long-term continuous SHM of a newly constructed institutional complex with a special focus on the main building. First, selections of sensor type and sensor positions are scrutinized to overcome adversities such as low-frequency and low-level vibration measurements. In order to economically tackle the sparse measurement problem, a cost-optimized Ethernet-based peripheral DAQ model is first adopted to form the system skeleton. A combination of a high-resolution timing coordination method based on the TCP/IP command communication medium and a periodic system resynchronization strategy is then proposed to synchronize data from multiple distributed DAQ units. The results of both experimental evaluations and experimental–numerical verifications show that the proposed DAQ system in general and the data synchronization solution in particular work well and they can provide a promising cost-effective and flexible alternative for use in real-world SHM projects. Finally, the paper demonstrates simple but effective ways to make use of the developed monitoring system for long-term continuous structural health evaluation as well as to use the instrumented building herein as a multi-purpose benchmark structure for studying not only practical SHM problems but also synchronization related issues.

Structural characterization of the borate mineral inyoite – CaB3O3(OH)5⋅4(H2O)

We have studied the mineral Ca(H4B3O7)(OH)⋅4(H2O) or CaB3O3(OH)5⋅4(H2O) using electron microscopy and vibrational spectroscopy. The mineral has been characterized by a range of techniques including X-ray diffraction, thermal analysis, electron microscopy with EDX and vibrational spectroscopy. Electron microscopy shows a pure phase and the chemical analysis shows the presence of calcium only. The nominal resolution of the Raman spectrometer is of the order of 2 cm−1 and as such is sufficient enough to identify separate bands for the stretching bands of the two boron isotopes. Raman and infrared bands are assigned to the stretching and bending modes of trigonal and tetrahedral boron and the stretching modes of the hydroxyl and water units. By using a combination of techniques we have characterized the borate mineral inyoite.

Structural complexity in structural health monitoring: Design of laboratory model and test plan

Many researchers in the field of civil structural health monitoring (SHM) have developed and tested their methods on simple to moderately complex laboratory structures such as beams, plates, frames, and trusses. Fieldwork has also been conducted by many researchers and practitioners on more complex operating bridges. Most laboratory structures do not adequately replicate the complexity of truss bridges. Informed by a brief review of the literature, this paper documents the design and proposed test plan of a structurally complex laboratory bridge model that has been specifically designed for the purpose of SHM research. Preliminary results have been presented in the companion paper.

Structural complexity in structural health monitoring: Preliminary experimental modal testing and analysis

Many researchers in the field of civil structural health monitoring have developed and tested their methods on simple to moderately complex laboratory structures such as beams, plates, frames, and trusses. Field work has also been conducted by many researchers and practitioners on more complex operating bridges. Most laboratory structures do not adequately replicate the complexity of truss bridges. This paper presents some preliminary results of experimental modal testing and analysis of the bridge model presented in the companion paper, using the peak picking method, and compares these results with those of a simple numerical model of the structure. Three dominant modes of vibration were experimentally identified under 15 Hz. The mode shapes and order of the modes matched those of the numerical model; however, the frequencies did not match.

Geography and international assessment: Opportunity or distraction

Assessments of students in primary and secondary education are debated among practitioners, policy-makers, and parents. In some countries, assessment scores serve a criterion for passage between levels of education, for example, from secondary school to post-secondary education. Those practices are often traditions and while they come under criticism, they are a long-accepted part of the educational practices within a country. In those countries, the students’ assessment and examination scores are posted in public places or published in local news media. In other countries, assessments are used for the periodic checks on individual student progress. The results of assessments may be used for rating schools, and in some cases, they are used for evaluating the performance of teachers. Assessments are used less often to analyze student performance and make judgments regarding the performance of the curriculum. Even less often, assessments serve to critically establish strategies for the improvement of student learning and educational practices. The ends on the continuum of the assessment debate often focus on the opportunities that assessments present to improve education on one end. The other end is that assessments serve as a major distraction from the important work of teachers by removing classroom room time from instruction. The debate on those issues continues.

Non-destructive structural integrity assessment of a decommissioned rail wagon system

This paper presents a multi-criteria based approach for nondestructive diagnostic structural integrity assessment of a decommissioned flatbed rail wagon (FBRW) used for road bridge superstructure rehabilitation and replacement applications. First, full-scale vibration and static test data sets are employed in a FE model of the FBRW to obtain the best ‘initial’ estimate of the model parameters. Second, the ‘final’ model parameters are predicted using sensitivity-based perturbation analysis without significant difficulties encountered. Consequently, the updated FBRW model is validated using the independent sets of full-scale laboratory static test data. Finally, the updated and validated FE model of the FBRW is used for structural integrity assessment of a single lane FBRW bridge subjected to the Australian bridge design traffic load.

Structural quality indicators to support quality of care for older people with cognitive impairment in emergency departments

Objectives The purpose of this study was to identify the structural quality of care domains and to establish a set of structural quality indicators (SQIs) for the assessment of care of older people with cognitive impairment in emergency departments (EDs). Methods A structured approach to SQI development was undertaken including: 1) a comprehensive search of peer-reviewed and gray literature focusing on identification of evidence-based interventions targeting structure of care of older patients with cognitive impairment and existing SQIs; 2) a consultative process engaging experts in the care of older people and epidemiologic methods (i.e., advisory panel) leading to development of a draft set of SQIs; 3) field testing of drafted SQIs in eight EDs, leading to refinement of the SQI set, and; 4) an independent voting process among the panelists for SQI inclusion in a final set, using preestablished inclusion and exclusion criteria. Results At the conclusion of the process, five SQIs targeting the management of older ED patients with cognitive impairment were developed: 1) the ED has a policy outlining the management of older people with cognitive impairment during the ED episode of care; 2) the ED has a policy outlining issues relevant to carers of older people with cognitive impairment, encompassing the need to include the (family) carer in the ED episode of care; 3) the ED has a policy outlining the assessment and management of behavioral symptoms, with specific reference to older people with cognitive impairment; 4) the ED has a policy outlining delirium prevention strategies, including the assessment of patients' delirium risk factors, and; 5) the ED has a policy outlining pain assessment and management for older people with cognitive impairment. Conclusions This article presents a set of SQIs for the evaluation of performance in caring for older people with cognitive impairment in EDs.

Investigation of structural requirements of anticancer activity at the paclitaxel/tubulin binding site using CoMFA and CoMSIA

CoMFA and CoMSIA analysis were utilized in this investigation to define the important interacting regions in paclitaxel/tubulin binding site and to develop selective paclitaxel-like active compounds. The starting geometry of paclitaxel analogs was taken from the crystal structure of docetaxel. A total of 28 derivatives of paclitaxel were divided into two groups—a training set comprising of 19 compounds and a test set comprising of nine compounds. They were constructed and geometrically optimized using SYBYL v6.6. CoMFA studies provided a good predictability (q2 = 0.699, r2 = 0.991, PC = 6, S.E.E. = 0.343 and F = 185.910). They showed the steric and electrostatic properties as the major interacting forces whilst the lipophilic property contribution was a minor factor for recognition forces of the binding site. These results were in agreement with the experimental data of the binding activities of these compounds. Five fields in CoMSIA analysis (steric, electrostatic, hydrophobic, hydrogen-bond acceptor and donor properties) were considered contributors in the ligand–receptor interactions. The results obtained from the CoMSIA studies were: q2 = 0.535, r2 = 0.983, PC = 5, S.E.E. = 0.452 and F = 127.884. The data obtained from both CoMFA and CoMSIA studies were interpreted with respect to the paclitaxel/tubulin binding site. This intuitively suggested where the most significant anchoring points for binding affinity are located. This information could be used for the development of new compounds having paclitaxel-like activity with new chemical entities to overcome the existing pharmaceutical barriers and the economical problem associated with the synthesis of the paclitaxel analogs. These will boost the wide use of this useful class of compounds, i.e. in brain tumors as the most of the present active compounds have poor blood–brain barrier crossing ratios and also, various tubulin isotypes has shown resistance to taxanes and other antimitotic agents.

Investigating the impact of project definition clarity on project performance: Structural equation modeling study

Having a clear project definition is crucial for successful construction projects. It affects design quality, project communication between stakeholders and final project performance in terms of cost, schedule and quality. This study examines the relationship between project definition and final project performance through a structural equation model comprising 4 latent constructs and 6 path hypotheses using data from a questionnaire survey of 120 general contractors in the Malaysian construction industry. The results show that in the study population, all three items impact the project performance, but the link between design quality and project performance is indirect. Instead, the clarity of project definition affects project performance indirectly through design quality and project communication and design quality affects project performance indirectly through project communication. The primary contribution is to provide quantitative confirmation of the more general statements made in the literature from around the world and therefore adds to and consolidates existing knowledge. Practical implications derived from the finding are also proposed for various project stakeholders. Furthermore, as lack of the clarity of project definition is a very common occurrence in construction projects globally, these findings have important ramifications for all construction projects in expanding and clarifying existing knowledge on what is needed for the successful delivery of construction projects.

The structural basis of DNA binding by the single-stranded DNA-binding protein from Sulfolobus solfataricus

Canonical single-stranded DNA-binding proteins (SSBs) from the oligosaccharide/oligonucleotide-binding (OB) domain family are present in all known organisms and are critical for DNA replication, recombination and repair. The SSB from the hyperthermophilic crenarchaeote Sulfolobus solfataricus (SsoSSB) has a ‘simple’ domain organization consisting of a single DNA-binding OB fold coupled to a flexible C-terminal tail, in contrast with other SSBs in this family that incorporate up to four OB domains. Despite the large differences in the domain organization within the SSB family, the structure of the OB domain is remarkably similar all cellular life forms. However, there are significant differences in the molecular mechanism of ssDNA binding. We have determined the structure of the SsoSSB OB domain bound to ssDNA by NMR spectroscopy. We reveal that ssDNA recognition is modulated by base-stacking of three key aromatic residues, in contrast with the OB domains of human RPA and the recently discovered human homologue of SsoSSB, hSSB1. We also demonstrate that SsoSSB binds ssDNA with a footprint of five bases and with a defined binding polarity. These data elucidate the structural basis of DNA binding and shed light on the molecular mechanism by which these ‘simple’ SSBs interact with ssDNA.