First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride

Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional theory that the most recently experimentally realized graphitic carbon nitride (g-C4N3) displays a ferromagnetic ground state. Furthermore, this novel material is predicted to possess an intrinsic half-metallicity never reported to date. Our results highlight a new promising material toward realistic metal-free spintronics application.

Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons

Graphene nanoribbon (GNR) with free edges demonstrates unique pre-existing edge energy and edge stress, leading to non-flat morphologies. Using molecular dynamics (MD) methods, we evaluated edge energies as well as edge stresses for four different edge types, including regular edges (armchair and zigzag), armchair edge terminated with hydrogen and reconstructed armchair. The results showed that compressive stress exists in the regular and hydrogen-terminated edges along the edge direction. In contrast, the reconstructed armchair edge is generally subject to tension. Furthermore, we also investigated shape transition between flat and rippled configurations of GNRs with different free edges. It was found that the pre-existing stress at free edges can greatly influence the initial energy state and the shape transition.

The effect of project information on the accuracy of building price forecasts

A fundamental proposition is that the accuracy of the designer's tender price forecasts is positively correlated with the amount of information available for that project. The paper describes an empirical study of the effects of the quantity of information available on practicing Quantity Surveyors' forecasting accuracy. The methodology involved the surveyors repeatedly revising tender price forecasts on receipt of chunks of project information. Each of twelve surveyors undertook two projects and selected information chunks from a total of sixteen information types. The analysis indicated marked differences in accuracy between different project types and experts/non-experts. The expert surveyors' forecasts were not found to be significantly improved by information other than that of basic building type and size, even after eliminating project type effects. The expert surveyors' forecasts based on the knowledge of building type and size alone were, however, found to be of similar accuracy to that of average practitioners pricing full bills of quantities.

Fabrication and characterisation of graphene oxide-epoxy nanocomposite

Adequate amount of graphene oxide (GO) was firstly prepared by oxidation of graphite and GO/epoxy nanocomposites were subsequently prepared by typical solution mixing technique. X-ray diffraction (XRD) pattern, X-ray photoelectron (XPS), Raman and Fourier transform infrared (FTIR) spectroscopy indicated the successful preparation of GO. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) images of the graphite oxide showed that they consist of a large amount of graphene oxide platelets with a curled morphology containing of a thin wrinkled sheet like structure. AFM image of the exfoliated GO signified that the average thickness of GO sheets is ~1.0 nm which is very similar to GO monolayer. Mechanical properties of as prepared GO/epoxy nanocomposites were investigated. Significant improvements in both Young’s modulus and tensile strength were observed for the nanocomposites at very low level of GO loading. The Young’s modulus of the nanocomposites containing 0.5 wt% GO was 1.72 GPa, which was 35 % higher than that of the pure epoxy resin (1.28 GPa). The effective reinforcement of the GO based epoxy nanocomposites can be attributed to the good dispersion and the strong interfacial interactions between the GO sheets and the epoxy resin matrices.

Deformation and failure of graphene sheet and graphene-polymer interface

With a monolayer honeycomb-lattice of sp2-hybridized carbon atoms, graphene has demonstrated exceptional electrical, mechanical and thermal properties. One of its promising applications is to create graphene-polymer nanocomposites with tailored mechanical and physical properties. In general, the mechanical properties of graphene nanofiller as well as graphene-polymer interface govern the overall mechanical performance of graphene-polymer nanocomposites. However, the strengthening and toughening mechanisms in these novel nanocomposites have not been well understood. In this work, the deformation and failure of graphene sheet and graphene-polymer interface were investigated using molecular dynamics (MD) simulations. The effect of structural defects on the mechanical properties of graphene and graphene-polymer interface was investigated as well. The results showed that structural defects in graphene (e.g. Stone-Wales defect and multi-vacancy defect) can significantly deteriorate the fracture strength of graphene but may still make full utilization of corresponding strength of graphene and keep the interfacial strength and the overall mechanical performance of graphene-polymer nanocomposites.

Molecular dynamics simulation of fracture strength and morphology of defective graphene

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possible morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of graphene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.

Unsteady buoyancy driven flows and heat transfer through coupled thermal boundary layers in a partitioned triangular enclosure

A numerical investigation has been carried out for the coupled thermal boundary layers on both sides of a partition placed in an isosceles triangular enclosure along its middle symmetric line. The working fluid is considered as air which is initially quiescent. A sudden temperature difference between two zones of the enclosure has been imposed to trigger the natural convection. It is anticipated from the numerical simulations that the coupled thermal boundary layers development adjacent to the partition undergoes three distinct stages; namely an initial stage, a transitional stage and a steady state stage. Time dependent features of the coupled thermal boundary layers as well as the overall natural convection flow in the partitioned enclosure have been discussed and compared with the non-partitioned enclosure. Moreover, heat transfer as a form of local and overall average Nusselt number through the coupled thermal boundary layers and the inclined walls is also examined.

Transient air flow and heat transfer in a triangular enclosure with a conducting partition

Numerical investigation is carried out for natural convection heat transfer in an isosceles triangular enclosure partitioned in the centre by a vertical wall with infinite conductivity. A sudden temperature difference between two zones of the enclosure has been imposed to trigger the natural convection. As a result, heat is transferred between both sides of the enclosure through the conducting vertical wall with natural convection boundary layers forming adjacent to the middle partition and two inclined surfaces. The Finite Volume based software, Ansys 14.5 (Fluent) is used for the numerical simulations. The numerical results are obtained for different values of aspect ratio, A (0.2, 0.5 and 1.0) and Rayleigh number, Ra (10^5 <= Ra <= 10^8) for a fixed Prandtl number, Pr = 0.72 of air. It is anticipated from the numerical simulations that the coupled thermal boundary layers development adjacent to the partition undergoes several distinct stages including an initial stage, a transitional stage and a steady stage. Time dependent features of the coupled thermal boundary layers as well as the overall natural convection flow in the partitioned enclosure have been discussed in this study.

Experimental and numerical study of water-filled road safety barriers

Portable water-filled road barriers (PWFB) are roadside structures placed on temporary construction zones to separate work site from moving traffic. Recent changes in governing standards require PWFB to adhere to strict compliance in terms of lateral displacement of the road barriers and vehicle redirectionality. Actual road safety barrier test can be very costly, thus researchers resort to Finite Element Analysis (FEA) in the initial designs phase prior to real vehicle test. There has been many research conducted on concrete barriers and flexible steel barriers using FEA, however not many is done pertaining to PWFB. This research probes a new method to model joint mechanism in PWFB. Two methods to model the joining mechanism are presented and discussed in relation to its practicality and accuracy to real work applications. Moreover, the study of the physical gap and mass of the barrier was investigated. Outcome from this research will benefit PWFB research and allow road barrier designers better knowledge in developing the next generation of road safety structures.

How to increase the accuracy of analysis and reduce the computational time in ANSYS in the case of deformation study of orthopedic bone plates

Currently, finite element analyses are usually done by means of commercial software tools. Accuracy of analysis and computational time are two important factors in efficiency of these tools. This paper studies the effective parameters in computational time and accuracy of finite element analyses performed by ANSYS and provides the guidelines for the users of this software whenever they us this software for study on deformation of orthopedic bone plates or study on similar cases. It is not a fundamental scientific study and only shares the findings of the authors about structural analysis by means of ANSYS workbench. It gives an idea to the readers about improving the performance of the software and avoiding the traps. The solutions provided in this paper are not the only possible solutions of the problems and in similar cases there are other solutions which are not given in this paper. The parameters of solution method, material model, geometric model, mesh configuration, number of the analysis steps, program controlled parameters and computer settings are discussed through thoroughly in this paper.

"You’ve modelled and now what?" : Exploring determinants of process model re-use

Business process modelling as a practice and research field has received great attention over recent years. Organizations invest significantly into process modelling in terms of training, tools, capabilities and resources. The return on this investment is a function of process model re-use, which we define as the recurring use of process models to support organizational work tasks. While prior research has examined re-use as a design principle, we explore re-use as a behaviour, because evidence suggest that analysts’ re-use of process models is indeed limited. In this paper we develop a two-stage conceptualization of the key object-, behaviour- and socioorganization-centric factors explaining process model re-use behaviour. We propose a theoretical model and detail implications for its operationalization and measurement. Our study can provide significant benefits to our understanding of process modelling and process model use as key practices in analysis and design.

A Bayesian network approach to modelling temporal behaviour of Lyngbya majuscula bloom initiation

Lyngbya majuscula is a cyanobacterium (blue-green algae) occurring naturally in tropical and subtropical coastal areas worldwide. Deception Bay, in Northern Moreton Bay, Queensland, has a history of Lyngbya blooms, and forms a case study for this investigation. The South East Queensland (SEQ) Healthy Waterways Partnership, collaboration between government, industry, research and the community, was formed to address issues affecting the health of the river catchments and waterways of South East Queensland. The Partnership coordinated the Lyngbya Research and Management Program (2005-2007) which culminated in a Coastal Algal Blooms (CAB) Action Plan for harmful and nuisance algal blooms, such as Lyngbya majuscula. This first phase of the project was predominantly of a scientific nature and also facilitated the collection of additional data to better understand Lyngbya blooms. The second phase of this project, SEQ Healthy Waterways Strategy 2007-2012, is now underway to implement the CAB Action Plan and as such is more management focussed. As part of the first phase of the project, a Science model for the initiation of a Lyngbya bloom was built using Bayesian Networks (BN). The structure of the Science Bayesian Network was built by the Lyngbya Science Working Group (LSWG) which was drawn from diverse disciplines. The BN was then quantified with annual data and expert knowledge. Scenario testing confirmed the expected temporal nature of bloom initiation and it was recommended that the next version of the BN be extended to take this into account. Elicitation for this BN thus occurred at three levels: design, quantification and verification. The first level involved construction of the conceptual model itself, definition of the nodes within the model and identification of sources of information to quantify the nodes. The second level included elicitation of expert opinion and representation of this information in a form suitable for inclusion in the BN. The third and final level concerned the specification of scenarios used to verify the model. The second phase of the project provides the opportunity to update the network with the newly collected detailed data obtained during the previous phase of the project. Specifically the temporal nature of Lyngbya blooms is of interest. Management efforts need to be directed to the most vulnerable periods to bloom initiation in the Bay. To model the temporal aspects of Lyngbya we are using Object Oriented Bayesian networks (OOBN) to create ‘time slices’ for each of the periods of interest during the summer. OOBNs provide a framework to simplify knowledge representation and facilitate reuse of nodes and network fragments. An OOBN is more hierarchical than a traditional BN with any sub-network able to contain other sub-networks. Connectivity between OOBNs is an important feature and allows information flow between the time slices. This study demonstrates more sophisticated use of expert information within Bayesian networks, which combine expert knowledge with data (categorized using expert-defined thresholds) within an expert-defined model structure. Based on the results from the verification process the experts are able to target areas requiring greater precision and those exhibiting temporal behaviour. The time slices incorporate the data for that time period for each of the temporal nodes (instead of using the annual data from the previous static Science BN) and include lag effects to allow the effect from one time slice to flow to the next time slice. We demonstrate a concurrent steady increase in the probability of initiation of a Lyngbya bloom and conclude that the inclusion of temporal aspects in the BN model is consistent with the perceptions of Lyngbya behaviour held by the stakeholders. This extended model provides a more accurate representation of the increased risk of algal blooms in the summer months and show that the opinions elicited to inform a static BN can be readily extended to a dynamic OOBN, providing more comprehensive information for decision makers.

Dynamic contrast-enhanced magnetic resonance imaging as a biomarker for the pharmacological response of PTK787/ZK 222584, an inhibitor of the vascular endothelial growth factor receptor tyrosine kinases, in patients with advanced colorectal cancer and liver metastases: Results from two phase I studies

Purpose: PTK787/ZK 222584 (PTK/ZK), an orally active inhibitor of vascular endothelial growth factor (VEGF) receptor tyrosine kinases, inhibits VEGF-mediated angiogenesis. The pharmacodynamic effects of PTK/ZK were evaluated by assessing changes in contrast-enhancement parameters of metastatic liver lesions using dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) in patients with advanced colorectal cancer treated in two ongoing, dose-escalating phase I studies. Patients and Methods: Twenty-six patients had DCE-MRI performed at baseline, day 2, and at the end of each 28-day cycle. Doses of oral PTK/ZK ranged from 50 to 2000 mg once daily. Tumor permeability and vascularity were assessed by calculating the bidirectional transfer constant (Ki). The percentage of baseline Ki (% of baseline Ki) at each time point was compared with pharmacokinetic and clinical end points. Results: A significant negative correlation exists between the % of baseline Ki and increase in PTK/ZK oral dose and plasma levels (P = .01 for oral dose; P = .0001 for area under the plasma concentration curve at day 2). Patients with a best response of stable disease had a significantly greater reduction in Ki at both day 2 and at the end of cycle 1 compared with progressors (mean difference in % of baseline Ki, 47%, P = .004%; and 51%, P = .006; respectively). The difference in % of baseline Ki remained statistically significant after adjusting for baseline WHO performance status. Conclusion: These findings should help to define a biologically active dose of PTK/ZK. These results suggest that DCE-MRI may be a useful biomarker for defining the pharmacological response and dose of angiogenesis inhibitiors, such as PTK/ZK, for further clinical development. © 2003 by American Society of Clinical Oncology.

Temperature redistribution modelling during intermittent microwave convective heating

Microwave power is used for heating and drying processes because of its faster and volumetric heating capability. Non-uniform temperature distribution during microwave application is a major drawback of these processes. Intermittent application of microwave potentially reduces the impact of non-uniformity and improves energy efficiency by redistributing the temperature. However, temperature re-distribution during intermittent microwave heating has not been investigated adequately. Consequently, in this study, a coupled electromagnetic with heat and mass transfer model was developed using the finite element method embedded in COMSOL-Multyphysics software. Particularly, the temperature redistribution due to intermittent heating was investigated. A series of experiments were performed to validate the simulation. The test specimen was an apple and the temperature distribution was closely monitored by a TIC (Thermal Imaging Camera). The simulated temperature profile matched closely with thermal images obtained from experiments.

Hyperelastic constitutive relationship for the strain-rate dependent behavior of shoulder and other joint cartilages

Non-linear finite deformations of articular cartilages under physiological loading conditions can be attributed to hyperelastic behavior. This paper contains experimental results of indentation tests in finite deformation and proposes an empirical based new generalized hyperelastic constitutive model to account for strain-rate dependency for humeral head cartilage tissues. The generalized model is based on existing hyperelastic constitutive relationships that are extensively used to represent biological tissues in biomechanical literature. The experimental results were obtained for three loading velocities, corresponding to low (1x10-3 s-1), moderate and high strain-rates (1x10-1 s-1), which represent physiological loading rates that are experienced in daily activities such as lifting, holding objects and sporting activities. Hyperelastic material parameters were identified by non linear curve fitting procedure. Analysis demonstrated that the material behavior of cartilage can be effectively decoupled into strain-rate independent(elastic) and dependent parts. Further, experiments conducted using different indenters indicated that the parameters obtained are significantly affected by the indenter size, potentially due to structural inhomogeneity of the tissue. The hyperelastic constitutive model developed in this paper opens a new avenue for the exploration of material properties of cartilage tissues.