Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model.

To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies.

Analytical model to locate the fluidisation interface in a solid-gas vacuum fluidised bed

Vacuum fluidised beds have a distinct advantage of being operated with reduced mass consumption of the fluidising media. However, a low quality of fluidisation reduces the opportunity to utilise the bubbling regime in vacuum fluidised beds. Fluidisation maps are often used to depict the interface between the quiescent, bubbling and slugging regimes inside a fluidised bed. Such maps have been obtained by visual observations of the fluidisation interface in transparent fluidised beds. For beds which are visually inaccessible fluidisation maps are difficult to obtain. The present work therefore attempts to model the interface travel in a vacuum fluidised bed. The pressure gradient due to the bed weight has been determined to be a main contributor for fluidisation/defluidisation under vacuum. A simple analytical model based on the pressure gradient (PG model) is developed to predict the interface location in a vacuum fluidised bed. For a segregated bed, the Gibilaro-Rowe (GR) model is modified and used to predict the jetsam layer growth along with the fluidisation interface. The predictions are compared with the experimental data for minimally and highly segregated particles and it is seen that for non-segregated powders the predictions are quite accurate. Lack of sufficient knowledge of bubble characteristics, however, impeded accurate prediction of the jetsam growth especially at high flow rates. However, an approximate complete fluidisation interface is successfully predicted using the GR-PG model. © 2014 Elsevier B.V.

A model of pilgrimage tourism: process, interface, people and sequence

Purpose – This paper aims to examine the elements of the main process of pilgrimage tourism (PT), occurring between pilgrims, hikers and tourists along a trail towards a holy site. PT is defined as a process consisting of three sub-processes over time and across contexts: pre-process, main process and post-process. Design/methodology/approach – Explores the core reasons for PT through active participation and observation. Findings – This study reveals different layers, levels, views, approaches and perspectives involved in people-based processes. The study attempts to conceptualize the elements involved between people committed and dedicated to PT. Research limitations/implications – The introduced model of PT stresses the processes and interfaces involved over time and across contexts between people, with the same or different sequences. There is, to the best of the authors’ knowledge, no previous research that explores and describes the processes and interaction between pilgrims, hikers and tourists. Practical implications – The ultimate experience at an individual level differs, depending upon the outcome of the PT-elements of the model of PT (i.e. processes, interfaces, people and sequences). Social implications – From a social science perspective, the research examines the motives of different traveller types and looks at their different perspectives of being involved with the same physical activity of travel. The study emphasises that we can be involved in the same physical activity, but embrace it with different levels of personal and emotional engagement. Originality/value – A conceptualized model of PT containing four elements (process, interface, people and sequence) – all of which offer a foundation for structuring and assessing empirical research, and provide additional insights and knowledge into the dynamics and complexity involved specifically in a people-based process consisting of interfaces and sequences when travelling.

A web-DB model on multicast and anycast

Most of the current web-based database systems suffer from poor performance, complicated heterogeneity, and synchronization issues. In this paper, we propose a novel mechanism for web-based database system on multicast and anycast protocols to deal with these issues. In the model, we put a castway, a network interface for database server, between database server and Web server. Castway deals with the multicast and anycast requests and responses. We propose a requirement-based server selection algorithm and an atomic multicast update algorithm for data queries and synchronizations. The model is independent from the Internet environment, it can synchronise the databases efficiently and automatically. Furthermore, the model can reduce the possibility of transaction deadlocks.

The interface of acute and aged care: the role of the nurse in provincial area

Objective: This study was to investigate issues that arose from pre-admission to post-discharge, for people in Toowoomba, Queensland over the age of 65 admitted to an acute facility. This paper concentrates on a significant concern that emerged from the latge amount of data collected during this project, that is, the role of the nurse in the continuum of health care involving elderly people.

Method: The study involved a multi-site, multi-agency and multi-method (qualitative and quantitative) approach. Data was collected from regional service providers, the Department of Health and Aged Care (DHAC), the Australian Bureau of Statistics (ABS), Home and Community Care (HACC), the Aged Care Assessment Team (ACAT), elderly people who had been discharged from regional hospitals and their carers, residents of regional aged care facilities, area health professionals and elderly regional hospital inpatients.

Results: The data indicated that nurses in this provincial area currently play a limited role in preadmission planning, being mostly concerned with elective surgery, especially joint replacements. While nurses deliver the majority of care during hospitalisation, they do not appear to be cognizant of the needs of the elderly regarding post-acute discharge.

Conclusion: The recent introduction of the model of nurse case management in the acute sector appears to be a positive development that will streamline and optimise the health care of the elderly across the continuum in the Toowoomba area. The paper recommends some strategies, such as discharge liaison nurses based in Emergency Departments and the expansion of the nurse case management role, which would optimise care for the elderly person at the interface of care.

The dual technique model within case study approaches to cross-cultural management research in China

This paper advocates the effectiveness of a dual technique model of interviewing, which combines narrative and depth interview techniques, within the case study method in a cross-cultural management research setting, an Australian MNC operating in China. The case study is acknowledged to be a highly appropriate method for gaining insight into the complicated area of cross-cultural management enquiry in order to generate new theories. In this context, we propose a model which combines the narrative and the depth interview techniques in the interview process, and have illustrated its usefulness with material drawn from the China-Australia cross-cultural research interface.

After establishing the rationale for the model, the discussion focuses on the practicalities of applying it in interviews, in relation to the preparation, warm-up and trust building phases, and in the exercise of personal interviewing skills in cross-cultural research, in this case, the advantage of the interviewer being bilingual.

Towards the development of a conceptual design management model for remote sites

Remote and environmentally sensitive sites present unique challenges for participants involved in the design and construction process. Worldwide advances in information technology coupled with improved site accessibility and manageability has enabled the construction industry to undertake such projects with greater ease. Furthermore, research on information technology in construction has begun to focus our attentions on our increased ability to work virtually in distributed teams. These remote sites have a range of development potential as clients have varied interests including; tourism, scientific investigation and resource exploration and processing which impact upon the management of the design process. These sites pose unique challenges to the project teams and in particular for the management of project design. The conceptual design phase is often marked by an iterative and creative process, which tends to be a sociologically oriented world where designers respond to a range of functional, aesthetic, environmental and even spiritual concerns. Strategic decisions made during the briefing and conceptual design stage may impact upon construction logistics and sustainability. Detailed design for construction tends to be a production oriented world. There is a significant body of literature that addresses the application of lean thinking to improving the interface between detailed design and construction production. There is little literature that takes a holistic view of design management for remote sites. The lean design management field of research has much to contribute to the design management of these projects. The review of the literature indicated that much of the lean thinking has been primarily concerned with sequential production. However, lean thinking is based upon principles of flow and value, which is also conducive to the complex process involved in design management for remote sites. A conceptual model is developed that considers both the production and sociological approaches to design management, in response to the peculiar demands of the site and their project teams.

Pulse-lavage brushing followed by hydrogen peroxide-gauze packing for bone-bed preparation in cemented total hip arthroplasty : a bovine model

To compare the effectiveness of pulse-lavage brushing followed by hydrogen peroxide-gauze packing with either technique alone or normal-saline irrigation in bone-bed preparation for cemented total hip arthroplasty. 44 fresh-frozen ox femoral canals were prepared for cemented total hip arthroplasty using 4 techniques: normal-saline irrigation, pulse-lavage brushing, hydrogen peroxide-soaked gauze packing, and a combination of the latter 2 techniques. The maximum tensile pull-out force required to separate the prosthesis from the femoral canal was measured as an indicator of the strength of the cement-bone interface. The mean pull-out force to separate the prosthesis from the femoral canal was significantly higher in specimens prepared with pulse-lavage brushing followed by hydrogen peroxide-soaked gauze packing or pulse-lavage brushing alone than those prepared with normal-saline irrigation or hydrogen peroxide-soaked gauze packing alone 300(p<0.001). Pulse-lavage brushing is more effective at cleansing the femoral canal and increasing mechanical strength at the cement-bone interface than preparation with normal-saline irrigation or hydrogen peroxide-soaked gauze packing.

Good lives model applied to a forensic population

According to the good lives model (GLM) all human beings seek primary goods (i.e., activities or experiences that benefit them) and offending reflects attempts to pursue these goods in ways that are unacceptable to society and damaging to the individual and others. The aim of this article was to explore how the GLM can be developed for use with a forensic population, a heterogeneous group of individuals whose common feature is the interface of the criminal justice and mental health systems. The conceptual, clinical and philosophical implications of using the good lives model of forensic mental health (GLM-FM) are explored. Three case studies are used to illustrate the ways in which the enriched model can provide a holistic approach to conceptualizing offending that occurs in the context of mental illness and in guiding treatment planning. It is suggested that the augmented model provides a clinically flexible and ethically sound framework for formulating treatment issues for forensic patients.

Double layer structure of ionic liquids at the Au(111) electrode interface : an atomic force microscopy investigation

The double layer structure of two ionic liquids (ILs), 1-butyl-1- methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate ([Py ₁,₄]FAP) and 1-ethyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate ([EMIm]FAP) at the polarized Au(111) electrode interface is probed using Atomic Force Microscopy force measurements. The force-separation profiles suggest a multilayered morphology is present at the electrified Au(111)-IL interface, with more near surface layers detected at higher potentials. At the (slightly negative) open circuit potential, multiple ion layers are present, and the innermost layer, in contact with the Au(111) surface, is enriched in the cation due to electrostatic adsorption. Upon applying negative electrode potentials (-1.0 V, -2.0 V), stronger IL near surface structure is detected: both the number of ion layers and the force required to rupture these layers increases. Positive electrode potentials (+1.0 V, +2.0 V) also enhance IL near surface structure, but not as much as negative potentials, because surface-adsorbed anions are less effective at templating structure in subsequent layers than cations. This interfacial structure is not consistent with a double layer in the Stern-Gouy-Chapman sense, as there is no diffuse layer. The structure is consistent with a capicitative double-layer model, with a very small separation distance between the planes of charge.

Recruitment of class I hydrophobins to the air : water interface initiates a multi-step process of functional amyloid formation

Class I fungal hydrophobins form amphipathic monolayers composed of amyloid rodlets. This is a remarkable case of functional amyloid formation in that a hydrophobic:hydrophilic interface is required to trigger the self-assembly of the proteins. The mechanism of rodlet formation and the role of the interface in this process have not been well understood. Here, we have studied the effect of a range of additives, including ionic liquids, alcohols, and detergents, on rodlet formation by two class I hydrophobins, EAS and DewA. Although the conformation of the hydrophobins in these different solutions is not altered, we observe that the rate of rodlet formation is slowed as the surface tension of the solution is decreased, regardless of the nature of the additive. These results suggest that interface properties are of critical importance for the recruitment, alignment, and structural rearrangement of the amphipathic hydrophobin monomers. This work gives insight into the forces that drive macromolecular assembly of this unique family of proteins and allows us to propose a three-stage model for the interface-driven formation of rodlets.

Spectral element model updating for damage identification using clonal selection algorithm

A spectral element model updating procedure is presented to identify damage in a structure using Guided wave propagation results. Two damage spectral elements (DSE1 and DSE2) are developed to model the local (cracks in reinforcement bar) and global (debonding between reinforcement bar and concrete) damage in one-dimensional homogeneous and composite waveguide, respectively. Transfer matrix method is adopted to assemble the stiffness matrix of multiple spectral elements. In order to solve the inverse problem, clonal selection algorithm is used for the optimization calculations. Two displacement-based functions and two frequency-based functions are used as objective functions in this study. Numerical simulations of wave propagation in a bare steel bar and in a reinforcement bar without and with various assumed damage scenarios are carried out. Numerically simulated data are then used to identify local and global damage of the steel rebar and the concrete-steel interface using the proposed method. Results show that local damage is easy to be identified by using any considered objective function with the proposed method while only using the wavelet energy-based objective function gives reliable identification of global damage. The method is then extended to identify multiple damages in a structure. To further verify the proposed method, experiments of wave propagation in a rectangular steel bar before and after damage are conducted. The proposed method is used to update the structural model for damage identification. The results demonstrate the capability of the proposed method in identifying cracks in steel bars based on measured wave propagation data.

Apical localization of zinc transporter ZnT4 in human airway epithelial cells and its loss in a murine model of allergic airway inflammation

The apical cytoplasm of airway epithelium (AE) contains abundant labile zinc (Zn) ions that are involved in the protection of AE from oxidants and inhaled noxious substances. A major question is how dietary Zn traffics to this compartment. In rat airways, in vivo selenite autometallographic (Se-AMG)-electron microscopy revealed labile Zn-selenium nanocrystals in structures resembling secretory vesicles in the apical cytoplasm. This observation was consistent with the starry-sky Zinquin fluorescence staining of labile Zn ions confined to the same region. The vesicular Zn transporter ZnT4 was likewise prominent in both the apical and basal parts of the epithelium both in rodent and human AE, although the apical pools were more obvious. Expression of ZnT4 mRNA was unaffected by changes in the extracellular Zn concentration. However, levels increased 3-fold during growth of cells in air liquid interface cultures and decreased sharply in the presence of retinoic acid. When comparing nasal versus bronchial human AE cells, there were significant positive correlations between levels of ZnT4 from the same subject, suggesting that nasal brushings may allow monitoring of airway Zn transporter expression. Finally, there were marked losses of both basally-located ZnT4 protein and labile Zn in the bronchial epithelium of mice with allergic airway inflammation. This study is the first to describe co-localization of zinc vesicles with the specific zinc transporter ZnT4 in airway epithelium and loss of ZnT4 protein in inflamed airways. Direct evidence that ZnT4 regulates Zn levels in the epithelium still needs to be provided. We speculate that ZnT4 is an important regulator of zinc ion accumulation in secretory apical vesicles and that the loss of labile Zn and ZnT4 in airway inflammation contributes to AE vulnerability in diseases such as asthma.

Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?

Atomistic simulations of molecular adsorption onto inorganic substrates under aqueous conditions can be used to guide the rational design of new materials, fabricated using biomimetic methods. The success of such work depends critically on the model used. Here, we investigate the impact of using a rigid structural model of the (0 1 1) ?-quartz surface, over a fully flexible model, on the calculated free energy change in the adsorption of a single molecule of benzene (a simple analogue of the amino acid phenylalanine) from liquid water. Subtle differences in the mobility of the adsorbate close to the surface result in the free energy of adsorption being overestimated by the rigid model, relative to the fully flexible case. Moreover, we find that the distribution of bound configurations of the adsorbate at their respective free energy minima is different between the two models.