Miracle-dz/UniFAR-FTUs huggingface dataset:
Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.
Analysing mobility from austenite grain growth data

To obtain information on mobility of grain boundaries in austenite grain growth data has been collected from the open literature, to fit a physics-based grain growth model, which relates the mean grain size to the annealing time. The suitability of this model for predicting the grain size as a function of time is discussed and some preliminary results on the reduced mobility are presented. For the compositions in the database it has been found that the activation energy ranges from 100 to 600 kJ/mol. Such high activation energies cannot be explained well with many solute drag models.
From Expulsion to Success: Perceptions of Expelled Students About Their Expulsion Process and Resumption of Education

This mixed-methods study examined expelled students in a Northwest public school district of 3,400 students. The purpose was to analyze perceptions of expelled students from 2003-2010 (N-68) regarding their expulsion process and experiences relating to the resumption of educational pursuits. Data was collected from a questionnaire designed by the researcher and distributed to 44 students and from transcribed and coded testimony from four students. The research centers on the whys and wherefores of student expulsions, asking questions that could help schools and school districts penetrate more deeply into the expulsion process, questions that focus on how students perceive their own expulsion and how, after expulsion, they do or do not resume their education. Results from findings using descriptive statistics and qualitative interviewing and coding procedures show five significant areas. Expelled students (1) express deep feeling of isolation after expulsion, (2) feel their expulsions were unfair, but support zero tolerance policies for weapons and drug abuses even though the majority reason for expulsion is drug offenses, (3) express a need for their district to help them, not exclude them, (4) resume educational pursuits at a ratio of 75% graduation at various schools to 25% who dropped out, and (5) parents, especially mothers, are the main influential mentors in the resumption of education.
Digital constitutionalism: a new systematic theorisation

ABSTRACT ‘Digital constitutionalism’ is an appealing concept to explain the recent emergence of constitutional counteractions against the challenges produced by digital technology. However, the existing scholarship does not offer a unitary picture of this notion. This paper carries out a literature review of the topic and suggests a new systematisation of the theoretical framework surrounding the concept of digital constitutionalism. It is argued that digital constitutionalism is the ideology that adapts the values of contemporary constitutionalism to the digital society. It does not identify the normative responses to the challenges of digital technology, but rather embodies the set of principles and values that informs and guides them. Conversely, the emerging normative responses can be regarded as the components of a process of constitutionalisation of the digital environment. In light of the adopted definitions, the paper ultimately illustrates a new way of mapping the constitutional responses that have emerged to address the challenges of digital technology. They not only include the constitutional tools that we could define as ‘classic’ in the context of constitutional theory, such as the binding legal texts produced in the state-centric dimension, but, significantly, also new instruments, which are developed in the transnational dimension of private actors.
Spectroscopy and control of ultrafast energy dynamics in natural light-harvesting complexes

Coherent control and transient absorption spectroscopy techniques have been used widely in biophysics to manipulate and study ultrafast molecular dynamics such as excitation energy transfer, internal conversion and photoprotection mechanisms. In this thesis, we investigate how excitation energy transfer pathways originating from the S2 state of carotenoids in the light-harvesting complex of plants and green algae can be manipulated through coherent control; moreover, we investigate energy dissipation mechanisms in the nonameric fucoxanthinchlorophyll-a,c-binding protein of the centric diatom Cyclotella meneghiniana, using the transient absorption spectroscopy technique. By manipulating the temporal amplitude and phase of the excitation pulse (through the use of blind phase functions on a spatial light modulator) we were able to optimize the energy transfer channel over the internal conversion channel by a factor of 24% compared to the initial pulse. The optimized pulse exhibited a shape that consists of 7 sub-pulses with a separation time of 178 fs between every two consecutive sub-pulses, and a FWHM of 92 fs for each sub-pulse. We propose that the main mechanism responsible for the optimization is the enhancement of specific vibrational modes via impulsive stimulated Raman scattering in order to facilitate energy transfer. In order to investigate the energy dissipation mechanisms in the nonameric fucoxanthinchlorophyll-a,c-binding protein FCPb of the centric diatom Cyclotella meneghiniana, we performed transient absorption (pump-probe) spectroscopy on this complex. FCPb complexes in their unquenched state were compared with those in two types of quenching environments, namely aggregation induced quenching by detergent removal, and clustering via incorporation into liposomes. Through the application of global and target analysis, in combination with a fluorescence lifetime study and annihilation calculations, we were able to resolve two quenching channels for FCPb in both quenching environments. Both quenching channels involve chlorophyll-a pigments. The faster quenching channel operates on a timescale of tens of picoseconds and exhibits similar spectral signatures as the unquenched state. The slower quenching channel operates on a timescale of tens to hundreds of picoseconds, depending on the degree of quenching, and is characterized by enhanced population of low-energy states between 680
Microstructure and Properties of CrAlSiN Coatings Deposited by HiPIMS and Direct-Current Magnetron Sputtering

Four CrAlSiN coatings with different Al contents were prepared by varying Al sputtering power using a combined method of high power impulse magnetron sputtering (HiPIMS) and direct current magnetron sputtering (DCMS). Microstructure, chemical compositions and mechanical properties of the four coatings were characterized by XRD, XPS, SEM, TEM, nano-indentation etc. Results showed that the four coatings possessed face-centered cubic (fcc) CrN phase with Al and part of Si dissolved in it. Another part of Si existed as amorphous phase in the coatings. All the four coatings had columnar structure and formed in epitaxy growth by template effect. With increasing Al sputtering power, the Al content increased from 11.4 to 17.6 at. % gradually, while the Cr content decreased a little. The hardness of the CrAlSiN coatings increased initially probably due to the refinement of the coating grain size, while it decreased afterwards mainly caused by the aggregation of small particles leading to rougher surface and defects formed in the coatings. The elastic modulus and adhesive strength possessed the same variation tendency as the hardness versus Al sputtering power. The CrAlSiN coating with Al sputtering power of about 0.8 kW had the highest hardness of about 26.7 GPa and adhesive strength of about 27.2 N.
Characterizing the Interaction of Organic Compounds with Indoor Surfaces and QM/MM Simulation of Proton Transport in the Hv1 Protein

Author(s): riahi samani, saleh | Advisor(s): Tobias, Douglas J | Abstract: Atomic level understanding of the interactions between the prevalent organic compounds and indoor surfaces is essential to study the potential impacts of these compounds on public health. Computer simulation methods provide an accurate means to explore physiochemiccal processes with atomistic detail. In this study molecular simulation methods are applied to elucidate the type and strength of interactions occurring between the indoor surfaces and organic compounds. Moreover, the energetics and structural information provided by the molecular simulations exhibited in this work are used to justify the experimental observations. Furthermore, hybrid quantum mechanics/molecular mechanics simulation protocol is used to explore the proton transport in the Hv1 protein. Specifically, the role of polar side chains located at the pore region of Hv1 channel in the proton translocation is explored.
FLEXURAL STRENGTH TEST OF PRECAST INDUSTRIALISED BUILDING SYSTEM BEAM-CORBEL CONNECTION

Industrialised Building Systems (IBS) involves offsite fabrication in a systematic and controlled environment. The aim of this research is to determine the structural performance of newly enhanced column corbel support for IBS industry application. However, there is no solid data to support the industry in producing safe and reliable IBS structure with newly enhanced prototype. Hence, the objectives of this research paper are to identify failure behaviour, flexural strength, maximum deflection and ductility of the IBS beam to column corbel connection. Scaled 1:5 IBS beams with column supports were prepared according to Buckingham and Similitude Theorem. Result contribution of five specimens were obtained from the flexural strength test. The scaled beam has maximum flexural resistance of 2.2 kNm and deflection of 7 mm. The projected flexural resistance for full scale beam is 1265.6 kNm with ultimate load deflection of 35 mm. Failure behaviours such as shear cracking, flexural cracking and concrete crushing have been identified. The average ductility of the specimen was 3.23 which is higher than 3.0 from PCI design handbook. The newly improved specimen has the load bearing improvement of 32%. Thus, this research has positive outcome that could improve the confident level of the industry user toward this product.
Physical Properties of Anthra [2,3-b;6,7-b'] Dithiophene Organic Material

Anthradithiophene (ADT) is a front-runner in the world of small molecule semiconductors for photo electronics and organic electronics (OE), especially in OPV is abbreviated organic photovoltaics and OFET is abbreviated organic field effect transistors. In this study, ADT was optimized using the Hartree-Fock (HF) and the density functional theory (DFT). The highest occupied molecular orbital (HOMO), “conduction band” and lowest occupied molecular orbital (LUMO), “valance band” were computed and from here band gap energy was obtained. In addition, electrostatic potential map for the ADT molecular levels were indicated and explained in detail. Results of using two methods such as DFT and HF theory, confirmation of DFT is much better than the HF theory.
Influence of Heat Treatments on Heat Affected Zone Cracking of Gas Tungsten Arc Welded Additive Manufactured Alloy 718

The weldability of additive manufactured Alloy 718 was investigated in various heat-treated conditions. The microstructure of the base metal was examined in detail in order to understand the effect of different pre-weld heat treatments; i.e., solution, solution and aging, and hot isostatic pressing. After welding, the variation in total crack lengths, maximum crack length and the total number of cracks in the heat affected zone (HAZ) were used as criteria for the cracking susceptibility of each material condition where wrought Alloy 718 was used as the reference material. Selective laser melting (SLM) manufactured Alloy 718 was susceptible to HAZ cracking in all material conditions. Total crack lengths in HAZ were highest in the SLM as-built condition and lowest in the SLM hot isostatic pressed condition. The cracks that were found in the HAZ of the welded materials consisted of liquation cracks, with eutectic product surrounding the cracks, as well as cracks from which liquation products were absent.
Mechanical and durability behaviour of roller-compacted concrete containing white cement by pass dust and polypropylene fibre

Abstract This research investigates the potential use of waste white cement by pass dust (WCBPD) in producing roller-compacted concrete (RCC). Fifteen RCC mixes were casted in which cement was partially replaced by WCBPD at (10, 20, 30 and 40%) with addition of polypropylene fibre in two percents (0.25 and 0.5%). The mechanical properties of RCC mixes were evaluated using compressive and splitting tensile strength, modulus of elasticity and ultrasonic pulse velocity. The durability behaviour was evaluated through water absorption, dynamic modulus of elasticity and freeze–thaw resistant. Test results have shown that Increasing WCBPD to 20, 30 and 40% repalcement of cement has degraded the mechanical properties of RCC mixes. Even though, all RCC mixes reached a compressive strength greater than 27.6 MPa except mix with 40% WCBPD replacement level. All RCC mixes have shown a satisfactory durability. The addition of PPF has improved the mechanical and durability properties of RCC mixes with WCBPD. It is recommended to use waste WCBPD in producing RCC for up to 30% as a main base layer. Using WCBPD (as a replacement of cement) in producing RCC will effectively reduce the production cost and reduce environmental pollution by decreasing the disposal of this waste material in landfills.
Stationary ELM-free H-mode in ASDEX Upgrade

A stationary H-mode without edge localized modes (ELMs) has been recently achieved in the ASDEX Upgrade tokamak by applying central electron cyclotron resonance heating above the L-H power threshold with adequate fueling. It is naturally obtained in favorable ∇B configuration and has several features which are desirable for future reactors, such as dominant electron heating, low input torque, possibility of access at low input power, good energy confinement ( H98y2=0.9−1.3), high density ( fGW=0.8−0.9), and no impurity accumulation despite the absence of ELMs. This regime is similar to the EDA H-mode and always features an edge electromagnetic quasi-coherent mode which seems to be responsible for enhanced transport losses, as its appearance and disappearance are correlated with changes in edge and divertor parameters.
Evaluation of the New South Wales Youth Drug Court Pilot Program: Final Report for the NSW Attorney-General’s Department

This paper discusses a series of methodological issues that arise when assessing regional differences in the propensity of households to be relatively poor, focusing specifically on whether it is better to base such comparisons on measures of income that are defined before or after deducting housing costs. It is argued on conceptual grounds relating to the factors that give rise to regional differences in housing costs, that an after housing costs measure of income is preferable for some, but not all, regional analyses. It is also demonstrated that differences in housing costs are not always offset by differences in transport costs and, in fact, transport costs are higher on average in major cities than in the balance of Australia. Regional income comparisons of income both before and after housing costs are presented derived from unit record data from the latest (1998-99) Household Expenditure Survey and from the 2001 Census. Despite differences in data coverage and definition, the patterns are not sensitive to the data source used, both sources indicating that while the percentage of people in low-income (bottom quintile) households is lower in major urban locations than in the rest of Australia, these differences are much smaller when account is taken of housing costs. These results contradict other studies that show a large gap in regional living standards in Australia.
Mechanism of dissipation of excess flow pressures in unsaturated granular soils subjected to seismic excitations

This paper focuses on the response of unsaturated granular soils under cyclic loading and the subsequent dissipation mechanism of excess air and water pressure which can result in the accumulation of water in the upper layer and increase of saturation degree in these zones. A problem that can be the source of structural instability and leading to problems such as capsizing the ships carrying unsaturated iron cargo and landslide failure. The employed numerical model is based on previous developments by the authors of a finite element (FE) approach that considers the hydraulic hysteresis of Soil Water Characteristic Curves (SWCCs) with a mechanical model based on two-surface plasticity to capture the cyclic mechanical response. We demonstrate that the accumulation of water in unsaturated soils subjected to cyclic motions happens during the consolidation stage and our chosen numerical framework can successfully capture this process. It is also shown that the problem can be explained by considering the difference between the dissipation speed of the water and the air phase and the settlement of the unsaturated soil during the consolidation stage.
Hybrid materials – a review on co-dispersion, processing, patterning, and properties

Inorganic and organic hybrids are a class of new materials that are purposely designed and arranged at individual species levels (often at nanoscale) to provide new morphological attributes and properties. This review is intended to offer a systematic discussion and understanding of nanoparticle–polymer hybrid materials. First, integration of nanoparticles and organic matrices is explained from two aspects: mixing of nanoparticles and organic matrix materials and in-situ formation of hybrids; the latter includes both in-situ nanoparticle formation and in-situ polymerisation. Traditional processing techniques for hybrids, such as spin coating and casting, are briefly reviewed followed by more detailed discussion on patterning through self-organisation, laser-induced patterning, and nanoimprint lithographic moulding. The extraordinary potentials of hybrids in existing property improvement and new property creation, including mechanical property, electronic property, optical property, catalytic property, magnetic property, and sensing property are presented. Lastly, opportunities and challenges for future hybrid material development are provided.
A stochastically homogenized peridynamic model for intraply fracture in fiber-reinforced composites

The quasi-static transverse fracture behavior in unidirectional fiber-reinforced composites (FRCs) is investigated using a new intermediately-homogenized peridynamic (IH-PD) model and a fully homogenized peridynamic (FH-PD) model. The novelty in the IH-PD model here is accounting for the topology of the fiber-phase in the transverse sample loading via a calibration to the Halpin-Tsai model. Both models can capture well the measured load-displacement behavior observed experimentally for intraply fracture, without the need for an explicit representation of microstructure geometry of the FRC. The IH-PD model, however, is more accurate and produces crack path tortuosity as well as a non-monotonic load-crack-opening softening curve, similar to what is observed experimentally. These benefits come from the preservation of some micro-scale heterogeneity, stochastically generated in the IH-PD model to match the composite’s fiber volume fraction, while its computational cost is equivalent to that of an FH-PD model. We also present a three-point bending transverse loading case in which the two models lead to dramatically different failure modes: the FH-PD model shows that failure always starts from the off-center pre-notch, while the IH-PD model, when the pre-notch is sufficiently off-center, finds that the composite fails from the center of the sample, not from the pre-notch. Experiments that can confirm these findings are sought.
Identification of Transversely Isotropic Material Properties from Cardiac Magnetic Resonance Elastography

Myocardial stiffness is an important determinant of cardiac function, and significant increases in global stiffness are thought to be associated with some forms of diastolic heart failure. Although magnetic resonance elastography (MRE) has been used to estimate isotropic stiffness in the heart, myocardium has anisotropic material properties with greatest stiffness along the fibre direction. This thesis investigated two methods for determining global transversely isotropic material properties from MRE displacement fields using the finite element model update (FEMU) method and the optimised virtual fields method (VFM). A geometrically accurate finite element model of a canine left ventricle (LV) was developed and fibre directions measured from histology were interpolated at element locations. The model was used to simulate harmonic steady-state motion in Abaqus (Chapter 3). The simulated displacements for the LV model were used to validate the boundary value FEMU method for a transversely isotropic material model (Chapter 4). Identifiability of transversely isotropic material properties was assessed in both the LV model and MRE displacement fields measured from an isotropic phantom. While the FEMU method was able to identify all parameters, this iterative method was computationally expensive and required selection of noisy pixel data as boundary conditions. A second method, the optimised VFM (Chapters 5 and 6), was implemented, which does not require the application of boundary conditions. The VFM was tested with a cantilever beam model, the canine LV model and isotropic phantom MRE data. Two transversely isotropic material model formulations were implemented with the VFM to estimate three and five material properties, respectively. The VFM approach was found to achieve good results but was largely dependent on the loading conditions. Young’s moduli and Poisson’s ratio were less accurately estimated than when applying the FEMU method. In conclusion, this thesis utilised two inversion methods, the FEMU method and optimised VFM, to estimate transversely isotropic material properties from simulated and experimental MRE displacements. The thesis illustrates the challenges of identifying anisotropic material properties from MRE, including the dependence on the loading conditions. Future work should include MRE experiments with an anisotropic phantom to further validate the optimised VFM as an inversion method.