The molecular structure of kaolinite–potassium acetate intercalation complexes: A combined experimental and molecular dynamic simulation study

The kaolinite (Kaol) intercalated with potassium acetate (Ac) was prepared and characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and thermogravimetry. Molecular dynamic simulation was performed to investigate the structure of Kaol–Ac intercalation complex and the hydrogen bonds between Kaol and intercalated Ac andwater using INTERFACE forcefield. The acetate anions andwater arranged in a bilayer structure in the interlayer space of Kaol. The potassium cations distributed in the interlayer space and strongly coordinated with acetate anions aswell aswater rather than keyed into the ditrigonal holes of tetrahedral surface of Kaol. Strong hydrogen bonds formed between the hydrogen atoms of hydroxyl on the octahedral surface and oxygen atoms of both acetate anions and water. The acetate anions andwater also weakly bonded hydrogen to the silica tetrahedral surface through their hydrogen atoms with the oxygen atoms of silica tetrahedral surface.

Using competences and competence tools in workforce development

The NHS Knowledge and Skills Framework (KSF) has been a driving force in the move to competence-based workforce development in the NHS. Skills for Health has developed national workforce competences that aim to improve behavioural performance, and in turn increase productivity. This article describes five projects established to test Skills for Health national workforce competences, electronic tools and products in different settings in the NHS. Competences and competence tools were used to redesign services, develop job roles, identify skills gaps and develop learning programmes. Reported benefits of the projects included increased clarity and a structured, consistent and standardized approach to workforce development. Findings from the evaluation of the tools were positive in terms of their overall usefulness and provision of related training/support. Reported constraints of using the competences and tools included issues relating to their availability, content and organization. It is recognized that a highly skilled and flexible workforce is important to the delivery of high-quality health care. These projects suggest that Skills for Health competences can be used as a 'common currency' in workforce development in the UK health sector. This would support the need to adapt rapidly to changing service needs.

Visualization tools for high angular resolution diffusion imaging

There is a major effort in medical imaging to develop algorithms to extract information from DTI and HARDI, which provide detailed information on brain integrity and connectivity. As the images have recently advanced to provide extraordinarily high angular resolution and spatial detail, including an entire manifold of information at each point in the 3D images, there has been no readily available means to view the results. This impedes developments in HARDI research, which need some method to check the plausibility and validity of image processing operations on HARDI data or to appreciate data features or invariants that might serve as a basis for new directions in image segmentation, registration, and statistics. We present a set of tools to provide interactive display of HARDI data, including both a local rendering application and an off-screen renderer that works with a web-based viewer. Visualizations are presented after registration and averaging of HARDI data from 90 human subjects, revealing important details for which there would be no direct way to appreciate using conventional display of scalar images.

The moderating role of task characteristics in determining responses to a stressful work simulation

Two experimental studies were conducted to examine whether the stress-buffering effects of behavioral control on work task responses varied as a function of procedural information. Study 1 manipulated low and high levels of task demands, behavioral control, and procedural information for 128 introductory psychology students completing an in-basket activity. ANOVA procedures revealed a significant three-way interaction among these variables in the prediction of subjective task performance and task satisfaction. It was found that procedural information buffered the negative effects of task demands on ratings of performance and satisfaction only under conditions of low behavioral control. This pattern of results suggests that procedural information may have a compensatory effect when the work environment is characterized by a combination of high task demands and low behavioral control. Study 2 (N=256) utilized simple and complex versions of the in-basket activity to examine the extent to which the interactive relationship among task demands, behavioral control, and procedural information varied as a function of task complexity. There was further support for the stress-buffering role of procedural information on work task responses under conditions of low behavioral control. This effect was, however, only present when the in-basket activity was characterized by high task complexity, suggesting that the interactive relationship among these variables may depend on the type of tasks performed at work.

A comparison of international and Australian rating tools for sustainability elements of residential property

The Australian housing sector contributes about a fifth of national greenhouse gas (GHG) emissions. GHG emissions contribute to climate change which leads to an increase in the occurrence or intensity of natural disasters and damage of houses. To ensure housing performance in the face of climate change, various rating tools for residential property have been introduced in different countries. The aim of this paper is to present a preliminary comparison between international and Australian rating tools in terms of purpose, use and sustainability elements for residential property. The methodologies used are to review, classify, compare and identify similarities and differences between rating tools. Two international tools, Building Research Establishment Environmental Assessment Methodology (BREEAM) (UK) and Leadership in Energy and Environmental Design for Homes (LEED-Homes) (USA), will be compared to two Australian tools, Green Star – Multi Unit Residential v1 and EnviroDevelopment. All four rating tools include management, energy, water and material aspects. The findings reveal thirteen elements that fall under three categories: spatial planning, occupants’ health and comfort, and environmental conditions. The variations in different tools may result from differences in local prevailing climate. Not all sustainability elements covered by international rating tools are included in the Australian rating tools. The voluntary nature of the tools implies they are not broadly applied in their respective market and that there is a policy implementation gap. A comprehensive rating tool could be developed in Australia to promote and lessen the confusion about sustainable housing, which in turn assist in improving the supply and demand of sustainable housing.

Agent-based simulation as a component of mixed methods in entrepreneurship research

As a new research method supplementing the existing qualitative and quantitative approaches, agent-based modelling and simulation (ABMS) may fit well within the entrepreneurship field because the core concepts and basic premises of entrepreneurship coincide with the characteristics of ABMS (McKelvey, 2004; Yang & Chandra, 2013). Agent-based simulation is a simulation method based on agent-based models. The agentbased models are composed of heterogeneous agents and their behavioural rules. By repeatedly carrying out agent-based simulations on a computer, the simulations reproduce each agent’s behaviour, their interactive process, and the emerging macroscopic phenomenon according to the flow of time. Using agent-based simulations, researchers may investigate temporal or dynamic effects of each agent’s behaviours.

Comparison of sustainable community rating tools in Australia

The community is the basic unit of urban development, and appropriate assessment tools are needed for communities to evaluate and facilitate decision making concerning sustainable community development and reduce the detrimental effects of urban community actions on the environment. Existing research into sustainable community rating tools focuses primarily on those that are internationally recognized to describe their advantages and future challenges. However, the differences between rating tools due to different regional conditions, situations and characteristics have yet to be addressed. In doing this, this paper examines three sustainable community rating tools in Australia, namely Green Star-Communities PILOT, EnviroDevelopment and VicUrban Sustainability Charter (Master Planned Community Assessment Tool). In order to identify their similarities, differences and advantages these are compared in terms of sustainability coverage, prerequisites, adaptation to locality, scoring and weighting, participation, presentation of results, and application process. These results provide the stakeholders of sustainable community development projects with a better understanding of the available rating tools in Australia and assist with evaluation and decision making.

A 4D automatic simulation tool for construction resource planning: A case study

Purpose Traditional construction planning relies upon the critical path method (CPM) and bar charts. Both of these methods suffer from visualization and timing issues that could be addressed by 4D technology specifically geared to meet the needs of the construction industry. This paper proposed a new construction planning approach based on simulation by using a game engine. Design/methodology/approach A 4D automatic simulation tool was developed and a case study was carried out. The proposed tool was used to simulate and optimize the plans for the installation of a temporary platform for piling in a civil construction project in Hong Kong. The tool simulated the result of the construction process with three variables: 1) equipment, 2) site layout and 3) schedule. Through this, the construction team was able to repeatedly simulate a range of options. Findings The results indicate that the proposed approach can provide a user-friendly 4D simulation platform for the construction industry. The simulation can also identify the solution being sought by the construction team. The paper also identifies directions for further development of the 4D technology as an aid in construction planning and decision-making. Research limitations/implications The tests on the tool are limited to a single case study and further research is needed to test the use of game engines for construction planning in different construction projects to verify its effectiveness. Future research could also explore the use of alternative game engines and compare their performance and results. Originality/value The authors proposed the use of game engine to simulate the construction process based on resources, working space and construction schedule. The developed tool can be used by end-users without simulation experience.

Technology-mediated tools for shaping experiences in urban commuter trains

This thesis presents the results of a study into ways that technology can be appropriated and designed to support urban rail commuters in their daily journeys. The study evaluated a mobile application prototype deployed along the Brisbane passenger rail network. This prototype was designed to support social interaction between passengers sharing the same trains. This thesis provides a step forward in showing the relevance of increasingly creating solutions that contribute to a more enjoyable and attractive public transport service.

A virtual radiation therapy workflow training simulation

Aim Simulation forms an increasingly vital component of clinical skills development in a wide range of professional disciplines. Simulation of clinical techniques and equipment is designed to better prepare students for placement by providing an opportunity to learn technical skills in a “safe” academic environment. In radiotherapy training over the last decade or so this has predominantly comprised treatment planning software and small ancillary equipment such as mould room apparatus. Recent virtual reality developments have dramatically changed this approach. Innovative new simulation applications and file processing and interrogation software have helped to fill in the gaps to provide a streamlined virtual workflow solution. This paper outlines the innovations that have enabled this, along with an evaluation of the impact on students and educators. Method Virtual reality software and workflow applications have been developed to enable the following steps of radiation therapy to be simulated in an academic environment: CT scanning using a 3D virtual CT scanner simulation; batch CT duplication; treatment planning; 3D plan evaluation using a virtual linear accelerator; quantitative plan assessment, patient setup with lasers; and image guided radiotherapy software. Results Evaluation of the impact of the virtual reality workflow system highlighted substantial time saving for academic staff as well as positive feedback from students relating to preparation for clinical placements. Students valued practice in the “safe” environment and the opportunity to understand the clinical workflow ahead of clinical department experience. Conclusion Simulation of most of the radiation therapy workflow and tasks is feasible using a raft of virtual reality simulation applications and supporting software. Benefits of this approach include time-saving, embedding of a case-study based approach, increased student confidence, and optimal use of the clinical environment. Ongoing work seeks to determine the impact of simulation on clinical skills.

Stochastic linear multistep methods for the simulation of chemical kinetics

In this paper, we introduce the Stochastic Adams-Bashforth (SAB) and Stochastic Adams-Moulton (SAM) methods as an extension of the tau-leaping framework to past information. Using the theta-trapezoidal tau-leap method of weak order two as a starting procedure, we show that the k-step SAB method with k >= 3 is order three in the mean and correlation, while a predictor-corrector implementation of the SAM method is weak order three in the mean but only order one in the correlation. These convergence results have been derived analytically for linear problems and successfully tested numerically for both linear and non-linear systems. A series of additional examples have been implemented in order to demonstrate the efficacy of this approach.

Efficient simulation of stochastic chemical kinetics with the Stochastic Bulirsch-Stoer extrapolation method

Background Biochemical systems with relatively low numbers of components must be simulated stochastically in order to capture their inherent noise. Although there has recently been considerable work on discrete stochastic solvers, there is still a need for numerical methods that are both fast and accurate. The Bulirsch-Stoer method is an established method for solving ordinary differential equations that possesses both of these qualities. Results In this paper, we present the Stochastic Bulirsch-Stoer method, a new numerical method for simulating discrete chemical reaction systems, inspired by its deterministic counterpart. It is able to achieve an excellent efficiency due to the fact that it is based on an approach with high deterministic order, allowing for larger stepsizes and leading to fast simulations. We compare it to the Euler τ-leap, as well as two more recent τ-leap methods, on a number of example problems, and find that as well as being very accurate, our method is the most robust, in terms of efficiency, of all the methods considered in this paper. The problems it is most suited for are those with increased populations that would be too slow to simulate using Gillespie’s stochastic simulation algorithm. For such problems, it is likely to achieve higher weak order in the moments. Conclusions The Stochastic Bulirsch-Stoer method is a novel stochastic solver that can be used for fast and accurate simulations. Crucially, compared to other similar methods, it better retains its high accuracy when the timesteps are increased. Thus the Stochastic Bulirsch-Stoer method is both computationally efficient and robust. These are key properties for any stochastic numerical method, as they must typically run many thousands of simulations.

Microscopic cooperative traffic flow: Calibration and simulation based on a next generation simulation dataset

The deployment of new emerging technologies, such as cooperative systems, allows the traffic community to foresee relevant improvements in terms of traffic safety and efficiency. Autonomous vehicles are able to share information about the local traffic state in real time, which could result in a better reaction to the mechanism of traffic jam formation. An upstream single-hop radio broadcast network can improve the perception of each cooperative driver within a specific radio range and hence the traffic stability. The impact of vehicle to vehicle cooperation on the onset of traffic congestion is investigated analytically and through simulation. A next generation simulation field dataset is used to calibrate the full velocity difference car-following model, and the MOBIL lane-changing model is implemented. The robustness of the calibration as well as the heterogeneity of the drivers is discussed. Assuming that congestion can be triggered either by the heterogeneity of drivers' behaviours or abnormal lane-changing behaviours, the calibrated car-following model is used to assess the impact of a microscopic cooperative law on egoistic lane-changing behaviours. The cooperative law can help reduce and delay traffic congestion and can have a positive effect on safety indicators.

A stochastic exponential Euler scheme for simulation of stiff biochemical reaction systems

In order to simulate stiff biochemical reaction systems, an explicit exponential Euler scheme is derived for multidimensional, non-commutative stochastic differential equations with a semilinear drift term. The scheme is of strong order one half and A-stable in mean square. The combination with this and the projection method shows good performance in numerical experiments dealing with an alternative formulation of the chemical Langevin equation for a human ether a-go-go related gene ion channel mode