Spin polarization, orbital occupation and band gap opening in vanadium dioxide: the effect of screened Hartree–Fock exchange

The metal–insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (a) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12:5% 6 a 6 20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that a ¼ 10% is the best possible choice for spin-polarized VO2 calculations.

Self-assembly of a Model Peptide incorporating a Hexa-Histidine sequence attached to an Oligo-Alanine sequence, and binding to Gold NTA/Nickel nanoparticles

Amyloid fibrils are formed by a model surfactant-like peptide (Ala)10-(His)6 containing a hexahistidine tag. This peptide undergoes a remarkable two-step self-assembly process with two distinct critical aggregation concentrations (cac’s), probed by fluorescence techniques. A micromolar range cac is ascribed to the formation of prefibrillar structures, whereas a millimolar range cac is associated with the formation of well-defined but more compact fibrils. We examine the labeling of these model tagged amyloid fibrils using Ni-NTA functionalized gold nanoparticles (Nanogold). Successful labeling is demonstrated via electron microscopy imaging. The specificity of tagging does not disrupt the β-sheet structure of the peptide fibrils. Binding of fibrils and Nanogold is found to influence the circular dichroism associated with the gold nanoparticle plasmon absorption band. These results highlight a new approach to the fabrication of functionalized amyloid fibrils and the creation of peptide/nanoparticle hybrid materials.

The viability of sustained growth by India’s MNEs: India’s dual economy and constraints from location assets

This paper considers the longer-term viability of the internationalization and success of Indian multinational enterprises (MNEs). We apply the ‘dual economy’ concept (Lewis, Manch Sch 22(2):139–191, 1954) to reconcile the contradictions of the typical emerging economy, where a ‘modern’ knowledge-intensive economy exists alongside a ‘traditional’ resource-intensive economy. Each type of economy generates firms with different types of ownership advantages, and hence different types of MNEs and internationalisation patterns. We also highlight the vulnerabilities of a growth-by-acquisitions approach. The potential for Indian MNEs to grow requires an understanding of India’s dual economy and the constraints from the home country’s location advantages, particularly those in its knowledge infrastructure.

Coupling between gamma-band power and cerebral blood volume during recurrent acute neocortical seizures

Characterization of neural and hemodynamic biomarkers of epileptic activity that can be measured using noninvasive techniques is fundamental to the accurate identification of the epileptogenic zone (EZ) in the clinical setting. Recently, oscillations at gamma-band frequencies and above (N30 Hz) have been suggested to provide valuable localizing information of the EZ and track cortical activation associated with epileptogenic processes. Although a tight coupling between gamma-band activity and hemodynamic-based signals has been consistently demonstrated in non-pathological conditions, very little is known about whether such a relationship is maintained in epilepsy and the laminar etiology of these signals. Confirmation of this relationship may elucidate the underpinnings of perfusion-based signals in epilepsy and the potential value of localizing the EZ using hemodynamic correlates of pathological rhythms. Here, we use concurrent multi-depth electrophysiology and 2- dimensional optical imaging spectroscopy to examine the coupling between multi-band neural activity and cerebral blood volume (CBV) during recurrent acute focal neocortical seizures in the urethane-anesthetized rat. We show a powerful correlation between gamma-band power (25–90 Hz) and CBV across cortical laminae, in particular layer 5, and a close association between gamma measures and multi-unit activity (MUA). Our findings provide insights into the laminar electrophysiological basis of perfusion-based imaging signals in the epileptic state and may have implications for further research using non-invasive multi-modal techniques to localize epileptogenic tissue

Application of two-dimensional wavelet transform in near-shore X-band radar images

Among existing remote sensing applications, land-based X-band radar is an effective technique to monitor the wave fields, and spatial wave information could be obtained from the radar images. Two-dimensional Fourier Transform (2-D FT) is the common algorithm to derive the spectra of radar images. However, the wave field in the nearshore area is highly non-homogeneous due to wave refraction, shoaling, and other coastal mechanisms. When applied in nearshore radar images, 2-D FT would lead to ambiguity of wave characteristics in wave number domain. In this article, we introduce two-dimensional Wavelet Transform (2-D WT) to capture the non-homogeneity of wave fields from nearshore radar images. The results show that wave number spectra by 2-D WT at six parallel space locations in the given image clearly present the shoaling of nearshore waves. Wave number of the peak wave energy is increasing along the inshore direction, and dominant direction of the spectra changes from South South West (SSW) to West South West (WSW). To verify the results of 2-D WT, wave shoaling in radar images is calculated based on dispersion relation. The theoretical calculation results agree with the results of 2-D WT on the whole. The encouraging performance of 2-D WT indicates its strong capability of revealing the non-homogeneity of wave fields in nearshore X-band radar images.

Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys of graphene and boron nitride (BN), we consider here engineering the electronic structure and bandgap of C2xB1−xN1−x alloys via both compositional and configurational modification. We start from the BN end-member, which already has a large bandgap, and then show that (a) the bandgap can in principle be reduced to about 2 eV with moderate substitution of C (x < 0.25); and (b) the electronic structure of C2xB1−xN1−x can be further tuned not only with composition x, but also with the configuration adopted by C substituents in the BN matrix. Our analysis, based on accurate screened hybrid functional calculations, provides a clear understanding of the correlation found between the bandgap and the level of aggregation of C atoms: the bandgap decreases most when the C atoms are maximally isolated, and increases with aggregation of C atoms due to the formation of bonding and anti-bonding bands associated with hybridization of occupied and empty defect states. We determine the location of valence and conduction band edges relative to vacuum and discuss the implications on the potential use of 2D C2xB1−xN1−x alloys in photocatalytic applications. Finally, we assess the thermodynamic limitations on the formation of these alloys using a cluster expansion model derived from first-principles.

Self-assembly of a dual functional bioactive peptide amphiphile incorporating both matrix metalloprotease substrate and cell adhesion motifs

We describe a bioactive lipopeptide that combines the capacity to promote the adhesion and subsequent self-detachment of live cells, using template-cell-environment feedback interactions. This self-assembling peptide amphiphile comprises a diene-containing hexadecyl lipid chain (C16e) linked to a matrix metalloprotease-cleavable sequence, Thr-Pro-Gly-Pro-Gln-Gly-Ile-Ala-Gly-Gln, and contiguous with a cell-attachment and signalling motif, Arg-Gly-Asp-Ser. Biophysical characterisation revealed that the PA self-assembles into 3 nm diameter spherical micelles above a critical aggregation concentration (cac). In addition, when used in solution at 5–150 nM (well below the cac), the PA is capable of forming film coatings that provide a stable surface for human corneal fibroblasts to attach and grow. Furthermore, these coatings were demonstrated to be sensitive to metalloproteases expressed endogenously by the attached cells, and consequently to elicit the controlled detachment of cells without compromising their viability. As such, this material constitutes a novel class of multi-functional coating for both fundamental and clinical applications in tissue engineering.

A compact low-cost electronic hardware design for actuating soft robots

A low cost, compact embedded design approach for actuating soft robots is presented. The complete fabrication procedure and mode of operation was demonstrated, and the performance of the complete system was also demonstrated by building a microcontroller based hardware system which was used to actuate a soft robot for bending motion. The actuation system including the electronic circuit board and actuation components was embedded in a 3D-printed casing to ensure a compact approach for actuating soft robots. Results show the viability of the system in actuating and controlling siliconebased soft robots to achieve bending motions. Qualitative measurements of uniaxial tensile test, bending distance and pressure were obtained. This electronic design is easy to reproduce and integrate into any specified soft robotic device requiring pneumatic actuation.

Root elongation rate is correlated with the length of the bare root apex of maize and lupin roots despite contrasting responses of root growth to compact and dry soils

Background We investigated interacting effects of matric potential and soil strength on root elongation of maize and lupin, and relations between root elongation rates and the length of bare (hairless) root apex. Methods Root elongation rates and the length of bare root apexwere determined formaize and lupin seedlings in sandy loam soil of various matric potentials (−0.01 to −1.6 MPa) and bulk densities (0.9 to 1.5 Mg m−3). Results Root elongation rates slowed with both decreasing matric potential and increasing penetrometer resistance. Root elongation of maize slowed to 10 % of the unimpeded rate when penetrometer resistance increased to 2 MPa, whereas lupin elongated at about 40 % of the unimpeded rate. Maize root elongation rate was more sensitive to changes in matric potential in loosely packed soil (penetrometer resistances <1 MPa) than lupin. Despite these differing responses, root elongation rate of both species was linearly correlated with length of the bare root apex (r2 0.69 to 0.97). Conclusion Maize root elongation was more sensitive to changes in matric potential and mechanical impedance than lupin. Robust linear relationships between elongation rate and length of bare apex suggest good potential for estimating root elongation rates for excavated roots.

Rayleigh scattering by hexagonal ice crystals and the interpretation of dual-polarisation radar measurements

Dual-polarisation radar measurements provide valuable information about the shapes and orientations of atmospheric ice particles. For quantitative interpretation of these data in the Rayleigh regime, common practice is to approximate the true ice crystal shape with that of a spheroid. Calculations using the discrete dipole approximation for a wide range of crystal aspect ratios demonstrate that approximating hexagonal plates as spheroids leads to significant errors in the predicted differential reflectivity, by as much as 1.5 dB. An empirical modification of the shape factors in Gans's spheroid theory was made using the numerical data. The resulting simple expressions, like Gans's theory, can be applied to crystals in any desired orientation, illuminated by an arbitrarily polarised wave, but are much more accurate for hexagonal particles. Calculations of the scattering from more complex branched and dendritic crystals indicate that these may be accurately modelled using the new expression, but with a reduced permittivity dependent on the volume of ice relative to an enclosing hexagonal prism.

HR attributions and the dual commitment of outsourced IT workers

Purpose – Outsourced information technology (IT) workers establish two different employment relationships: one with the outsourcing company that hires them and another with the client organization where they work daily. The attitudes that an employee has towards both organisations may be influenced by the interpretations or attributions that employees make about the reasons behind the human resource (HR) management practices implemented by the outsourcing company. This paper aims to propose that commitment‐focused HR attributions are positively and control‐focused HR attributions are negatively related to the affective commitment to the client organization, through the affective commitment to the outsourcing company. Design/methodology/approach – These hypotheses were tested with a sample of 158 highly skilled outsourced employees from the IT sector. Data were analyzed with structural equation modeling (SEM). Findings – The paper's hypotheses were supported. It can conclude that, if an employee interprets the HR practices as part of a commitment‐focused strategy of the outsourcing company, it has clear attitudinal benefits. The study found that the relationship between HR attributions and the commitment to the client organization is mediated by the commitment to the outsourcing company. Practical implications – These findings hint at the critical role of outsourcing companies in managing the careers of these highly marketable employees. Originality/value – This paper is the first to apply the concept of HR attributions to contingent employment literature in general and to outsourced IT workers in particular.

Dual drive series actuator

Industrial robotic manipulators can be found in most factories today. Their tasks are accomplished through actively moving, placing and assembling parts. This movement is facilitated by actuators that apply a torque in response to a command signal. The presence of friction and possibly backlash have instigated the development of sophisticated compensation and control methods in order to achieve the desired performance may that be accurate motion tracking, fast movement or in fact contact with the environment. This thesis presents a dual drive actuator design that is capable of physically linearising friction and hence eliminating the need for complex compensation algorithms. A number of mathematical models are derived that allow for the simulation of the actuator dynamics. The actuator may be constructed using geared dc motors, in which case the benefits of torque magnification is retained whilst the increased non-linear friction effects are also linearised. An additional benefit of the actuator is the high quality, low latency output position signal provided by the differencing of the two drive positions. Due to this and the linearised nature of friction, the actuator is well suited for low velocity, stop-start applications, micro-manipulation and even in hard-contact tasks. There are, however, disadvantages to its design. When idle, the device uses power whilst many other, single drive actuators do not. Also the complexity of the models mean that parameterisation is difficult. Management of start-up conditions still pose a challenge.

Dual semiosis analysis model managing customer-focused service innovation

Customers will not continue to pay for a service if it is perceived to be of poor quality, and/or of no value. With a paradigm shift towards business dependence on service orientated IS solutions [1], it is critical that alignment exists between service definition, delivery, and customer expectation, businesses are to ensure customer satisfaction. Services, and micro-service development, offer businesses a flexible structure for solution innovation, however, constant changes in technology, business and societal expectations means an iterative analysis solution is required to i) determine whether provider services adequately meet customer segment needs and expectations, and ii) to help guide business service innovation and development. In this paper, by incorporating multiple models, we propose a series of steps to help identify and prioritise service gaps. Moreover, the authors propose the Dual Semiosis Analysis Model, i.e. a tool that highlights where within the symbiotic customer / provider semiosis process, requirements misinterpretation, and/or service provision deficiencies occur. This paper offers the reader a powerful customer-centric tool, designed to help business managers highlight both what services are critical to customer quality perception, and where future innovation

Dual mycorrhizal associations of jarrah (Eucalyptus marginata) in a nurse-pot system

Jarrah (Eucalyptus marginata Donn ex Sm.) plants, like many other eucalypts, can form symbiotic associations with both arbuscular mycorrhizal (AM) and ectomycorrhizal (ECM) fungi. To study this tripartite relationship we developed a novel nurse-pot system to allow us to investigate the extent and temporal colonisation dynamics of jarrah by two AM species (Rhizophagus irregularis (Błaszk., Wubet, Renker & Buscot) C. Walker & A. Schüßler comb. nov. and Scutellospora calospora Nicol. & Gerd.) and two putative ECM species (Austroboletus occidentalis Watling & N.M. Greg. and Scleroderma sp.) and their potential effects on jarrah growth and nutrition. Our nurse-pot system, using jarrah as both the nurse plant and test plant, was developed to establish extraradical hyphal networks of both AM and ECM fungi that act as single or dual inoculum for test plants. Mycorrhizal colonisation was described and quantified, and growth and nutritional effects measured and analysed. Mycorrhizal colonisation increased with time for the test seedlings exposed to hyphae networks from S. calospora and Scleroderma sp. The nurse-pot system was effective at initiating colonisation of functioning AM or (putative) ECM systems separately but the ECM symbiosis was inhibited where a dual AM + ECM inoculum (R. irregularis and Scleroderma sp.) was present. The presence of S. calospora, A. occidentalis and Scleroderma sp. individually significantly increased the shoot biomass of seedlings compared with non-mycorrhizal controls. The two AM isolates had different physiological effects on jarrah plants. S. calospora improved growth and micronutrient uptake of jarrah seedlings whereas no positive response was observed with R. irregularis. In addition, as an interesting observation, the non-responsive AM fungus R. irregularis suppressed the ECM symbiosis in dually inoculated plants where ECM structures, positive growth response and nutritional effects were absent. When inoculated individually, ECM isolates dominated the growth response and uptake of P and other nutrients in this dual symbiotic plant. Despite the positive growth response in the A. occidentalis treatment, ECM structures were not observed in either nurse or test seedlings. From the effects of A. occidentalis on jarrah we hypothesise that this fungus forms a functional mycorrhizal-type partnership even without forming archetypal structures in and on the root