Formation of single-walled carbon nanotube via the interaction of graphene nanoribbons : ab initio density functional calculations

The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Remarkably, two bare 8-GNRs with zigzag-shaped edges are predicted to form an (8, 8) armchair single-wall carbon nanotube (SWCNT) without any obvious activation barrier. The formation of a (10, 0) zigzag SWCNT from two bare 10-GNRs with armchair-shaped edges has activation barriers of 0.23 and 0.61 eV for using the LDA and the revised PBE exchange correlation functional, respectively, Our results suggest a possible route to control the growth of specific types SWCNT via the interaction of GNRs.

Hydrogen spillover mechanism on a pd-doped mg surface as revealed by ab initio density functional calculation

The hydrogenation kinetics of Mg is slow, impeding its application for mobile hydrogen storage. We demonstrate by ab initio density functional theory (DFT) calculations that the reaction path can be greatly modified by adding transition metal catalysts. Contrasting with Ti doping, a Pd dopant will result in a very small activation barrier for both dissociation of molecular hydrogen and diffusion of atomic H on the Mg surface. This new computational finding supports for the first time by ab initio simulationthe proposed hydrogen spillover mechanism for rationalizing experimentally observed fast hydrogenation kinetics for Pd-capped Mg materials.

Basic graphics : an introduction to rudimentary graphic design

These notes were compiled from several authorities to be used for teaching and learning purposes here at QUT, with the focus on first and second year landscape architecture design studio units.

On the effective hydraulic conductivity and macrodispersivity for density-dependent groundwater flow

In this paper, semi-analytical expressions of the effective hydraulic conductivity ( KE) and macrodispersivity ( αE) for 3D steady-state density-dependent groundwater flow are derived using a stationary spectral method. Based on the derived expressions, we present the dependence of KE and αE on the density of fluid under different dispersivity and spatial correlation scale of hydraulic conductivity. The results show that the horizontal KE and αE are not affected by density-induced flow. However, due to gravitational instability of the fluid induced by density contrasts, both vertical KE and αE are found to be reduced slightly when the density factor ( γ ) is less than 0.01, whereas significant decreases occur when γ exceeds 0.01. Of note, the variation of KE and αE is more significant when local dispersivity is small and the correlation scale of hydraulic conductivity is large.

Evaluation of primary epidermal lamellar density in the forefeet of near-term fetal Australian feral and domesticated horses

Objective: To investigate the density of the primary epidermal lamellae (PEL) around the solar circumference of the forefeet of near-term fetal feral and nonferal (ie, domesticated) horses. Sample: Left forefeet from near-term Australian feral (n = 14) and domesticated (4) horse fetuses. Procedures: Near-term feral horse fetuses were obtained from culled mares within 10 minutes of death; fetuses that had died in utero 2 weeks prior to anticipated birth date and were delivered from live Thoroughbred mares were also obtained. Following disarticulation at the carpus, the left forefoot of each fetus was frozen during dissection and data collection. In a standard section of each hoof, the stratum internum PEL density was calculated at the midline center (12 o'clock) and the medial and lateral break-over points (11 and 1 o'clock), toe quarters (10 and 2 o'clock), and quarters (4 and 6 o'clock). Values for matching lateral and medial zones were averaged and expressed as 1 density. Density differences at the 4 locations between the feral and domesticated horse feet were assessed by use of imaging software analysis. Results: In fetal domesticated horse feet, PEL density did not differ among the 4 locations. In fetal feral horse feet, PEL density differed significantly among locations, with a pattern of gradual reduction from the dorsal to the palmar aspect of the foot. The PEL density distribution differed significantly between fetal domesticated and feral horse feet. Conclusions and Clinical Relevance: Results indicated that PEL density distribution differs between fetal feral and domesticated horse feet, suggestive of an adaptation of feral horses to environment challenges.

Australia's disabling income support system : tracing the history of the Australian disability income support system 1908 to 2007 : disablism, citizenship and the basic income proposal

The present study examined the historical basis of the Australian disability income support system from 1908 to 2007. Although designed as a safety net for people with a disability, the disability income support system within Australia has been highly targeted. The original eligibility criteria of "permanently incapacitated for work", medical criteria and later "partially capacitated for work" potentially contained ideological inferences that permeated across the time period. This represents an important area for study given the potential consequence for disability income support to marginalise people with a disability. Social policy and disability policy theorists, including Saunders (2007, Social Policy Research Centre [SPRC]) and Gibilisco (2003) have provided valuable insight into some of the effects of disability policy and poverty. Yet while these theorists argued for some form of income support they did not propose a specific form of income security for further exploration. Few studies have undertaken a comprehensive review of the history of disability income support within the Australian context. This thesis sought to redress these gaps by examining disability income support policy within Australia. The research design consisted of an in-depth critical historical-comparative policy analysis methodology. The use of critical historical-comparative policy analysis allowed the researcher to trace the construction of disability within the Australian disability income support policy across four major historical epochs. A framework was developed specifically to guide analysis of the data. The critical discourse analysis method helped to understand the underlying ideological dimensions that led to the predominance of one particular approach over another. Given this, the research purpose of the study centred on: i. Tracing the history of the Australian disability income support system. ii. Examining the historical patterns and ideological assumptions over time. iii. Exploring the historical patterns and ideological assumptions underpinning an alternative model (Basic Income) and the extent to which each model promotes the social citizenship of people with a disability. The research commitment to a social-relational ontology and the quest for social change centred on the idea that "there has to be a better way" in the provision of disability income support. This theme of searching for an alternative reality in disability income support policy resonated throughout the thesis. This thesis found that the Australian disability income support system is disabling in nature and generates categories of disability on the basis of ableness. From the study, ableness became a condition for citizenship. This study acknowledged that, in reality, income support provision reflects only one aspect of the disabling nature of society which requires redressing. Although there are inherent tensions in any redistributive strategy, the Basic Income model potentially provides an alternative to the Australian disability income support system, given its grounding in social citizenship. The thesis findings have implications for academics, policy-makers and practitioners in terms of developing better ways to understand disability constructs in disability income support policy. The thesis also makes a contribution in terms of promoting income support policies based on the rights of all people, not just a few.

Methane activation on Fe4 cluster : a density functional theory study

We report a comprehensive theoretical study on reaction of methane by Fe4 cluster. This Letter gains insight into the mechanism of the reaction and indicate the Fe4 cluster has strong catalytic effect on the activation reaction of methane. In detail, the results show the cleavage of the first C–H bond is both an energetically and kinetically favourable process and the breaking of the second C–H is the rate-determining step. Moreover, our Letter demonstrates that the different cluster size of iron can not only determine the catalytic activity of methane but also control the product selectivity.

Four new avian mitochondrial genomes help get to basic evolutionary questions in the late cretaceous

Good phylogenetic trees are required to test hypotheses about evolutionary processes. We report four new avian mitochondrial genomes, which together with an improved method of phylogenetic analysis for vertebrate mt genomes give results for three questions in avian evolution. The new mt genomes are: magpie goose (Anseranas semipalmata), an owl (morepork, Ninox novaeseelandiae); a basal passerine (rifleman, or New Zealand wren, Acanthisitta chloris); and a parrot (kakapo or owl-parrot, Strigops habroptilus). The magpie goose provides an important new calibration point for avian evolution because the well-studied Presbyornis fossils are on the lineage to ducks and geese, after the separation of the magpie goose. We find, as with other animal mitochondrial genomes, that RY-coding is helpful in adjusting for biases between pyrimidines and between purines. When RY-coding is used at third positions of the codon, the root occurs between paleognath and neognath birds (as expected from morphological and nuclear data). In addition, passerines form a relatively old group in Neoaves, and many modern avian lineages diverged during the Cretaceous. Although many aspects of the avian tree are stable, additional taxon sampling is required.

How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

The practical number of charge carriers loaded is crucial to the evaluation of the capacity performance of carbon-based electrodes in service, and cannot be easily addressed experimentally. In this paper, we report a density functional theory study of charge carrier adsorption onto zigzag edge-shaped graphene nanoribbons (ZGNRs), both pristine and incorporating edge substitution with boron, nitrogen or oxygen atoms. All edge substitutions are found to be energetically favorable, especially in oxidized environments. The maximal loading of protons onto the substituted ZGNR edges obeys a rule of [8-n-1], where n is the number of valence electrons of the edge-site atom constituting the adsorption site. Hence, a maximum charge loading is achieved with boron substitution. This result correlates in a transparent manner with the electronic structure characteristics of the edge atom. The boron edge atom, characterized by the most empty p band, facilitates more than the other substitutional cases the accommodation of valence electrons transferred from the ribbon, induced by adsorption of protons. This result not only further confirms the possibility of enhancing charge storage performance of carbon-based electrochemical devices through chemical functionalization but also, more importantly, provides the physical rationale for further design strategies.

Creep and shrinkage of ultra lightweight cement composite

Creep and shrinkage behaviour of an ultra lightweight cement composite (ULCC) up to 450 days was evaluated in comparison with those of a normal weight aggregate concrete (NWAC) and a lightweight aggregate concrete (LWAC) with similar 28-day compressive strength. The ULCC is characterized by low density < 1500 kg/m3 and high compressive strength about 60 MPa. Autogenous shrinkage increased rapidly in the ULCC at early-age and almost 95% occurred prior to the start of creep test at 28 days. Hence, majority of shrinkage of the ULCC during creep test was drying shrinkage. Total shrinkage of the ULCC during the 450-day creep test was the lowest compared to the NWAC and LWAC. However, corresponding total creep in the ULCC was the highest with high proportion attributed to basic creep (≥ ~90%) and limited drying creep. The high creep of the ULCC is likely due to its low E-modulus. Specific creep of the ULCC was similar to that of the NWAC, but more than 80% higher than the LWAC. Creep coefficient of the ULCC was about 47% lower than that of the NWAC but about 18% higher than that of the LWAC. Among five creep models evaluated which tend to over-estimate the creep coefficient of the ULCC, EC2 model gives acceptable prediction within +25% deviations.

Dosimetric effects of a high-density spinal implant

In this study, a treatment plan for a spinal lesion, with all beams transmitted though a titanium vertebral reconstruction implant, was used to investigate the potential effect of a high-density implant on a three-dimensional dose distribution for a radiotherapy treatment. The BEAMnrc/DOSXYZnrc and MCDTK Monte Carlo codes were used to simulate the treatment using both a simplified, recltilinear model and a detailed model incorporating the full complexity of the patient anatomy and treatment plan. The resulting Monte Carlo dose distributions showed that the commercial treatment planning system failed to accurately predict both the depletion of dose downstream of the implant and the increase in scattered dose adjacent to the implant. Overall, the dosimetric effect of the implant was underestimated by the commercial treatment planning system and overestimated by the simplified Monte Carlo model. The value of performing detailed Monte Carlo calculations, using the full patient and treatment geometry, was demonstrated.

Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes : A density functional theory study

Amonia borane (AB) has been identified as a potential candidate highcapacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorption are linked by a low energy barrier, such that the chemisorbed state is accessible and thermodynamically favored at low temperatures. In contrast, N2 is found only to form a physisorbed complex with the AlN nanotube, suggesting the potential application of aluminium nitride based materials for CO2 fixation. The effect of nanotube diameter on gas adsorption properties is also discussed. The diameter is found to have an important effect on the chemisorption of CO2, but has little effect on the physisorption of either CO2 or N2.

Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory

The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AlN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N2, for which only a physisorption structure is found. Transition-state searches imply a low energy barrier between the physisorption and chemisorption states for CO2 such that the latter is accessible and thermodynamically favored at room temperature. The effective binding energy of the optimized chemisorption structure is apparently larger than those for other CO2 adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.