Energy window effect in chemisorption of C36 on diamond (001)-(/2×1) surface

In this paper, the collision of a C36, with D6h symmetry, on diamond (001)-(/2×1) surface was investigated using molecular dynamics (MD) simulation based on the semi-empirical Brenner potential. The incident kinetic energy of the C36 ranges from 20 to 150 eV per cluster. The collision dynamics was investigated as a function of impact energy Ein. The C36 cluster was first impacted towards the center of two dimers with a fixed orientation. It was found that when Ein was lower than 30 eV, C36 bounces off the surface without breaking up. Increasing Ein to 30-45 eV, bonds were formed between C36 and surface dimer atoms, and the adsorbed C36 retained its original free-cluster structure. Around 50-60 eV, the C36 rebounded from the surface with cage defects. Above 70 eV, fragmentation both in the cluster and on the surface was observed. Our simulation supported the experimental findings that during low-energy cluster beam deposition small fullerenes could keep their original structure after adsorption (i.e. the memory effect), if Ein is within a certain range. Furthermore, we found that the energy threshold for chemisorption is sensitive to the orientation of the incident C36 and its impact position on the asymmetric surface.

The role of perceived usefulness and attitude on electronic health record acceptance : an empirical investigation using response surface analysis

Information and communications technologies are a significant component of the healthcare domain and electronic health records play a major role within it. As a result, it is important that they are accepted en masse by healthcare professionals. How healthcare professionals perceive the usefulness of electronic health records and their attitudes towards them have been shown to have significant effects on their overall acceptance. This paper investigates the role of perceived usefulness and attitude on the intention to use electronic health records by future healthcare professionals using polynomial regression with response surface analysis. Results show that the relationship is more complex than predicted in prior research. The paper concludes that the predicting properties of the above determinants must be further investigated to clearly understand their role in predicting the intention to use electronic health records and in designing systems that are better adopted by healthcare professionals of the future.

The effect of hydroxyl groups and surface area of hematite derived from annealing goethite for phosphate removal

Synthetic goethite and thermally treated goethite at different temperatures were used to remove phosphate from sewage. The effect of annealing temperature on phosphate removal over time was investigated. X-ray diffraction(XRD), transmission electron microscopy (TEM), N2 adsorption and desorption (BET), and infrared emission spectrum (FT-IES) were utilized to characterize the phase, morphology, specific surface area, pore distribution, and the surface groups of samples. The results show that annealed products of goethite at temperatures over 250 °C are hematite with the similar morphology as the original goethite with different hydroxyl groups and surface area. Increasing temperature causes the decrease in hydroxyl groups, consequential increase in surface area at first and then experiences a decrease (14.8–110.4–12.6 m2/g) and the subsequent formation of nanoscale pores. The variation rate of hydroxyl groups and surface area based on FT-IES and BET, respectively, are used to evaluate the effect of annealing temperature on phosphate removal. By using all of the characterization techniques, it is concluded that the changes of phosphate removal basically result from the total variation rate between hydroxyl groups and surface area.

Investigation of ultra trace detection in functionalised-surface enhanced Raman spectroscopy (SERS)

We have developed an explanation for ultra trace detection found when using Au/Ag SERS nanoparticles linked to biochemical affinity tags, e.g. antibodies. The nanoparticle structure is not as usually assumed and the aggregated nanoparticles constitute hot spots that are indispensable for these very low levels of analyte detection, even more so when using a direct detection method.

Feature-domain super-resolution for iris recognition

Uncooperative iris identification systems at a distance suffer from poor resolution of the acquired iris images, which significantly degrades iris recognition performance. Super-resolution techniques have been employed to enhance the resolution of iris images and improve the recognition performance. However, most existing super-resolution approaches proposed for the iris biometric super-resolve pixel intensity values, rather than the actual features used for recognition. This paper thoroughly investigates transferring super-resolution of iris images from the intensity domain to the feature domain. By directly super-resolving only the features essential for recognition, and by incorporating domain specific information from iris models, improved recognition performance compared to pixel domain super-resolution can be achieved. A framework for applying super-resolution to nonlinear features in the feature-domain is proposed. Based on this framework, a novel feature-domain super-resolution approach for the iris biometric employing 2D Gabor phase-quadrant features is proposed. The approach is shown to outperform its pixel domain counterpart, as well as other feature domain super-resolution approaches and fusion techniques.

Comprehensive study of surface chemistry of MCM-41 using 29Si CP/MAS NMR, FTIR, pyridine-TPD, and TGA

A comprehensive study was conducted on mesoporous MCM-41. Spectroscopic examinations demonstrated that three types of silanol groups, i.e., single, (SiO)3Si-OH, hydrogen-bonded, (SiO)3Si-OH-OH-Si(SiO)3, and geminal, (SiO)2Si(OH)2, can be observed. The number of silanol groups/nm2, ?OH, as determined by NMR, varies between 2.5 and 3.0 depending on the template-removal methods. All these silanol groups were found to be the active sites for adsorption of pyridine with desorption energies of 91.4 and 52.2 kJ mol-1, respectively. However, only free silanol groups (involving single and geminal silanols) are highly accessible to the silylating agent, chlorotrimethylsilane. Silylation can modify both the physical and chemical properties of MCM-41.

Quantitative morphometric examination of the human pubic symphyseal surface of Australian individuals with age using computed tomography

Current forensic practice in age estimation relies on the application of morphological standards as a means to characterize complex threedimensional skeletal surfaces. Research in our laboratory has demonstrated that the application of the morphologically based Suchey-Brooks method to a contemporary Queensland, Australian population demonstrated significant inaccuracy in age-estimation. Consequently, this study presents preliminary results to quantify age-related skeletal changes of the pubic symphysis in Queensland individuals using novel geometric and micro-architectural protocols that have the potential of improving age estimation in the forensic context. Computed tomography scans of the right and left pubis were obtained from Caucasian individuals aged 15–70 years (n=195) from the Queensland Health Forensic and Scientific Services. Morphometric variables including surface area, circumference, maximum height and width of the symphyseal surface, and micro-architectural assessment of cortical and trabecular bone structure were conducted in Rapidform XOS and Osteomeasure, respectively. Morphometric analysis demonstrated increases in maximum height and width of the surface with age independent of gender, with most significant (P<0.05) changes between the 25–34 and 55–64 year subsets. Sexual dimorphism and bilateral asymmetry were prominent features in the Queensland population. Micro-architectural analysis demonstrated degradation of cortical composition with age, with differential bone resorption between the medial, ventral and dorsal aspects of the symphysis. The ability to quantitatively model age-related changes to the pubic symphysis provides potential for future methodological refinement, where rigor and robust geometric assessment of the surface may remove the subjectivity associated with aging the pubic symphysis.

Evaluation of the Suchey-Brooks method for aging Australian Caucasian Populations using multislice Computed Tomography reconstructions of the Pubic Symphyseal Surface

Establishing age-at-death for skeletal remains is a vital component of forensic anthropology. The Suchey-Brooks (S-B) method of age estimation has been widely utilised since 1986 and relies on a visual assessment of the pubic symphyseal surface in comparison to a series of casts. Inter-population studies (Kimmerle et al., 2005; Djuric et al., 2007; Sakaue, 2006) demonstrate limitations of the S-B method, however, no assessment of this technique specific to Australian populations has been published. Aim: This investigation assessed the accuracy and applicability of the S-B method to an adult Australian Caucasian population by highlighting error rates associated with this technique. Methods: Computed tomography (CT) and contact scans of the S-B casts were performed; each geometrically modelled surface was extracted and quantified for reference purposes. A Queensland skeletal database for Caucasian remains aged 15 – 70 years was initiated at the Queensland Health Forensic and Scientific Services – Forensic Pathology Mortuary (n=350). Three-dimensional reconstruction of the bone surface using innovative volume visualisation protocols in Amira® and Rapidform® platforms was performed. Samples were allocated into 11 sub-sets of 5-year age intervals and changes associated with the surface geometry were quantified in relation to age, gender and asymmetry. Results: Preliminary results indicate that computational analysis was successfully applied to model morphological surface changes. Significant differences in observed versus actual ages were noted. Furthermore, initial morphological assessment demonstrates significant bilateral asymmetry of the pubic symphysis, which is unaccounted for in the S-B method. These results propose refinements to the S-B method, when applied to Australian casework. Conclusion: This investigation promises to transform anthropological analysis to be more quantitative and less invasive using CT imaging. The overarching goal contributes to improving skeletal identification and medico-legal death investigation in the coronial process by narrowing the range of age-at-death estimation in a biological profile.

Iron nodules in ferric soils of the Fraser Coast, Australia : relicts of laterisation or features of contemporary weathering and pedogenesis?

The genesis of ferruginous nodules and pisoliths in soils and weathering profiles of coastal southern and eastern Australia has long been debated. It is not clear whether iron (Fe) nodules are redox accumulations, residues of Miocene laterite duricrust, or the products of contemporary weathering of Fe-rich sedimentary rocks. This study combines a catchment-wide survey of Fe nodule distribution in Poona Creek catchment (Fraser Coast, Queensland) with detailed investigations of a representative ferric soil profile to show that Fe nodules are derived from Fe-rich sandstones. Where these crop out, they are broken down, transported downslope by colluvial processes, and redeposited. Chemical and physical weathering transforms these eroded rock fragments into non-magnetic Fe nodules. Major features of this transformation include lower hematite/goethite and kaolinite/gibbsite ratios, increased porosity, etching of quartz grains, and development of rounded morphology and a smooth outer cortex. Iron nodules are commonly concentrated in ferric horizons. We show that these horizons form as the result of differential biological mixing of the soil. Bioturbation gradually buries nodules and rock fragments deposited at the surface of the soil, resulting in a largely nodule-free 'biomantle' over a ferric 'stone line'. Maghemite-rich magnetic nodules are a prominent feature of the upper half of the profile. These are most likely formed by the thermal alteration of non-magnetic nodules located at the top of the profile during severe bushfires. They are subsequently redistributed through the soil profile by bioturbation. Iron nodules occurring in the study area are products of contemporary weathering of Fe-rich rock units. They are not laterite duricrust residues nor are they redox accumulations, although redox-controlled dissolution/re-precipitation is an important component of post-depositional modification of these Fe nodules.

NSAM-derived total surface area vs. SMPS-derived "mobility equivalent" surface area for different environmentally relevant aerosols

The surface area of inhaled particles deposited in the alveolar region, as reported by the TSI nanoparticle surface area monitor (NSAM), was compared with the corresponding value estimated by a TSI scanning mobility particle sizer (SMPS) for a range of environmentally relevant aerosols, including petrol emissions, ETS, laser printer emissions, cooking emissions and ambient aerosols. The SMPS values were based on a mobility size distribution assuming spherical particles using the appropriate size-dependent alveolar-deposition factors provided by the ICRP. In most cases, the two instruments showed good linear agreement. With petrol emissions and ETS, the linearity extended to over 103 μm2 cm-3. With printer emissions, there was good linearity up to about 300 μm2 cm-3 while the NSAM increasingly overestimated the surface area at higher concentrations. The presence of a nucleation event in ambient air caused the NSAM to over-estimate the surface area by a factor of 2. We summarize these results and conclude that the maximum number concentration up to which the NSAM is accurate clearly depends on the type of aerosol being sampled and provide guidance for the use of the instrument.

Bending properties of Ag nanowires with pre-existing surface defects

Materials used in the engineering always contain imperfections or defects which significantly affect their performances. Based on the large-scale molecular dynamics simulation and the Euler–Bernoulli beam theory, the influence from different pre-existing surface defects on the bending properties of Ag nanowires (NWs) is studied in this paper. It is found that the nonlinear-elastic deformation, as well as the flexural rigidity of the NW is insensitive to different surface defects for the studied defects in this paper. On the contrary, an evident decrease of the yield strength is observed due to the existence of defects. In-depth inspection of the deformation process reveals that, at the onset of plastic deformation, dislocation embryos initiate from the locations of surface defects, and the plastic deformation is dominated by the nucleation and propagation of partial dislocations under the considered temperature. Particularly, the generation of stair-rod partial dislocations and Lomer–Cottrell lock are normally observed for both perfect and defected NWs. The generation of these structures has thwarted attempts of the NW to an early yielding, which leads to the phenomenon that more defects does not necessarily mean a lower critical force.

The effect of surface tension and kinetic undercooling on a radially-symmetric melting problem

The addition of surface tension to the classical Stefan problem for melting a sphere causes the solution to blow up at a finite time before complete melting takes place. This singular behaviour is characterised by the speed of the solid-melt interface and the flux of heat at the interface both becoming unbounded in the blow-up limit. In this paper, we use numerical simulation for a particular energy-conserving one-phase version of the problem to show that kinetic undercooling regularises this blow-up, so that the model with both surface tension and kinetic undercooling has solutions that are regular right up to complete melting. By examining the regime in which the dimensionless kinetic undercooling parameter is small, our results demonstrate how physically realistic solutions to this Stefan problem are consistent with observations of abrupt melting of nanoscaled particles.

Controlling whole blood activation and resultant clot properties on various material surfaces : a possible therapeutic approach for enhancing bone healing

Injured bone initiates the healing process by forming a blood clot at the damaged site. However, in severe damage, synthetic bone implants are used to provide structural integrity and restore the healing process. The implant unavoidably comes into direct contact with whole blood, leading to a blood clot formation on its surface. Despite this, most research in bone tissue engineering virtually ignores the important role of a blood clot in supporting healing. Surface chemistry of a biomaterial is a crucial property in mediating blood-biomaterials interactions, and hence the formation of the resultant blood clot. Surfaces presenting mixtures of functional groups carboxyl (–COOH) and methyl (–CH3) have been shown to enhance platelet response and coagulation activation, leading to the formation of fibrin fibres. In addition, it has been shown that varying the compositions of these functional groups and the length of alkyl groups further modulate the immune complement response. In this study, we hypothesised that a biomaterial surface with mixture of –COOH/–CH3(methyl), –CH2CH3 (ethyl) or –(CH2)3CH3 (butyl) groups at different ratios would modulate blood coagulation and complement activation, and eventually tailor the structural and functional properties of the blood clot formed on the surface, which subsequently impacts new bone formation. Firstly, we synthesised a series of materials composed of acrylic acid (AA), and methyl (MMA), ethyl (EMA) or butyl methacrylates (BMA) at different ratios and coated on the inner surfaces of incubation vials. Our surface analysis showed that the amount of –COOH groups on the surface coatings was lower than the ratios of AA prepared in the materials even though the surface content of –COOH groups increased with increasing in AA ratios. It was indicated that the surface hydrophobicity increased with increasing alkyl chain length: –CH 3 > –CH2CH3 > –(CH2)3CH3, and decreased with increasing –COOH groups. No significant differences in surface hydrophobicity was found on surfaces with –CH3 and –CH2CH3 groups in the presence of –COOH groups. The material coating was as smooth as uncoated glass and without any major flaws. The average roughness of material-coated surface (3.99 ± 0.54 nm) was slightly higher than that of uncoated glass surface (2.22 ± 0.29 nm). However, no significant differences in surface average roughness was found among surfaces with the same functionalities at different –COOH ratios nor among surfaces with different alkyl groups but the same –COOH ratios. These suggested that the surface functional groups and their compositions had a combined effect on modulating surface hydrophobicity but not surface roughness. The second part of our study was to investigate the effect of surface functional groups and their compositions on blood cascade activation and structural properties of the formed clots. It was found that surfaces with –COOH/–(CH2)3CH3 induced a faster coagulation activation than those with –COOH/–CH3 and –CH2CH3, regardless of the –COOH ratios. An increase in –COOH ratios on –COOH/–CH3 and –CH2CH3 surfaces decreased the rate of activation. Moreover, all material-coated surfaces markedly reduced the complement activation compared to uncoated glass surfaces, and the pattern of complement activation was entirely similar to that of surface-induced coagulation, suggesting there is an interaction between two cascades. The clots formed on material-coated surfaces had thicker fibrin with a tighter network at the exterior when compared to uncoated glass surfaces. Compared to the clot exteriors, thicker fibrins with a loose network were found in clot interiors. Coated surfaces resulted in more rigid clots with a significantly slower fibrinolysis after 1 h of lysis when compared to uncoated glass surfaces. Significant differences in fibrinolysis after 1 h of lysis among clots on material-coated surfaces correlated well with the differences in fibrin thickness and density at clot exterior. In addition, more growth factors were released during clot formation than during clot lysis. From an intact clot, there was a correlation between the amount of PDGF-AB release and fibrin density. Highest amount of PDGF-AB was released from clots formed on surfaces with 40% –COOH/60% –CH 3 (i.e. 65MMA). During clot lysis, the release of PDGF-AB also correlated with the fibrinolytic rate while the release of TGF-â1 was influenced by the fibrin thickness. This suggested that different clot structures led to different release profiles of growth factors in clot intact and degrading stages. We further validated whether the clots formed on material-coatings provide the microenvironment for improved bone healing by using a rabbit femoral defect model. In this pilot study, the implantation of clots formed on 65MMA coatings significantly increased new bone formation with enhanced chondrogenesis, osteoblasts activity and vascularisation, but decreased inflammatory macrophage number at the defects after 4 weeks when compared to commercial bone grafts ChronOSTM â-TCP granules. Empty defects were observed when blood clot formation was inhibited. In summary, our study demonstrated that surface functional groups and their relative ratios on material coatings synergistically modulate activation of blood cascades, resultant fibrin architecture, rigidity, susceptibility to fibrinolysis as well as growth factor release of the formed clots, which ultimately alter the healing microenvironment of injured bones.

Non-covalent surface modification of boron nitride nanotubes for enhanced catalysis

Boron nitride nanotubes were functionalized by microperoxidase-11 in aqueous media, showing improved catalytic performance due to a strong electron coupling 10 between the active centre of microperoxidase-11 and boron nitride nanotubes. One main application challenge of enzymes as biocatalysts is molecular aggregation in the aqueous solution. This issue is addressed by immobilization of enzymes on solid supports which 15 can enhance enzyme stability and facilitate separation, and recovery for reuse while maintaining catalytic activity and selectivity. The protein-nanoparticle interactions play a key role in bio-nanotechnology and emerge with the development of nanoparticle-protein “corona”. Bio-molecular coronas provide a 20 unique biological identity of nanosized materials.1, 2 As a structural analogue to carbon nanotubes (CNTs), Boron nitride nanotubes have boron and nitrogen atoms distributed equally in hexagonal rings and exhibit excellent mechanical strength, unique physical properties, and chemical stability at high-temperatures. 25 The chemical inertness of BN materials suits to work in hazardous environments, making them an optimal candidate in practical applications in biological and medical field.3, 4

Study of in situ laser deposited YBCO thin films

YBCO thin films were fabricated by laser deposition, in situ on MgO substrates, using both O2 and N2O as process gas. Films with Tc above 90 K and jc of 106 A/cm2 at 77 K were grown in oxygen at a substrate temperature of 765 °C. Using N2O, the optimum substrate temperature was 745 °C, giving a Tc of 87 K. At lower temperatures, the films made in N2O had higher Tc (79 K) than the films made in oxygen (66 K). SEM and STM investigations of the film surfaces showed the films to consist of a comparatively smooth background surface and a distribution of larger particles. Both the particle size and the distribution density depended on the substrate temperature.