Numerical simulation of the Riesz fractional diffusion equation with a nonlinear source term

In this paper, A Riesz fractional diffusion equation with a nonlinear source term (RFDE-NST) is considered. This equation is commonly used to model the growth and spreading of biological species. According to the equivalent of the Riemann-Liouville(R-L) and Gr¨unwald-Letnikov(GL) fractional derivative definitions, an implicit difference approximation (IFDA) for the RFDE-NST is derived. We prove the IFDA is unconditionally stable and convergent. In order to evaluate the efficiency of the IFDA, a comparison with a fractional method of lines (FMOL) is used. Finally, two numerical examples are presented to show that the numerical results are in good agreement with our theoretical analysis.

The structure of selected magnesium carbonate minerals : a near infrared and mid-infrared spectroscopic study

The approach to remove green house gases by pumping liquid CO2 several kilometres below the ground implies that many carbonate containing minerals will be formed. Among these minerals the formation of dypingite and artinite are possible; thus necessitating a study of such minerals. Two carbonate bearing minerals dypingite and artinite with a hydrotalcite related formulae have been characterised by a combination of infrared and near-infrared spectroscopy. The infrared spectra of both minerals are characterised by OH and water stretching vibrations. Both the first and second fundamental overtones of these bands are observed in the NIR spectra in the 7030 to 7235 cm-1 and 10490 to 10570 cm-1. Intense (CO3)2- symmetric and antisymmetric stretching vibrations confirm the distortion of the carbonate anion. The position of the water bending vibration indicates water is strongly hydrogen bonded to the carbonate anion in the mineral structure. Split NIR bands at around 8675 and 11100 cm-1 indicates that some replacement of magnesium ions by ferrous ions in the mineral structure has occurred.

Smectite flocculation structure modified by AI13 macromolecules; as revealed by the Transmission X-ray Microscopy (TXM)

The aggregate structure which occurs in aqueous smectitic suspensions is responsible for poor water clarification, difficulties in sludge dewatering and the unusual rheological behaviour of smectite rich soils. These macroscopic properties are dictated by the 3-D structural arrangement of smectite finest fraction within flocculated aggregates. Here, we report results from a relatively new technique, Transmission X-ray Microscopy (TXM), which makes it possible to investigate the internal structure and 3-D tomographic reconstruction of the smectite clay aggregates modified by Al13 keggin macro-molecule [Al13(O)4(OH)24(H2O)12 ]7+. Three different treatment methods were shown resulted in three different micro-structural environments of the resulting flocculation.

Teaching and learning in a context-based chemistry classroom

Many current chemistry programs privilege de-contextualised conceptual learning, often limited by a narrow selection of pedagogies that too often ignore the realities of studentse own lives and interests (e.g., Tytler, 2007). One new approach that offers hope for improving studentse engagement in learning chemistry and perceived relevance of chemistry is the context-based approach. This study investigated how teaching and learning occurred in one year 11 context-based chemistry classroom. Through an interpretive methodology using a case study design, the teaching and learning that occurred during one term (ten weeks) of a unit on Water Quality are described. The researcher was a participant observer in the study who co-designed the unit of work with the teacher. The research questions explored the structure and implementation of the context-based approach, the circumstances by which students connected concepts and context in the context-based classroom and the outcome of the approach for the students and the teacher. A dialectical sociocultural theoretical framework using the dialectics of structure | agency and agency | passivity was used as a lens to explore the interactions between learners in different fields, such as the field of the classroom and the field of the local community. The findings of this study highlight the difficulties teachers face when implementing a new pedagogical approach. Time constraints and opportunities for students to demonstrate a level of conceptual understanding that satisfied the teacher, hindered a full implementation of the approach. The study found that for high (above average) and sound (average) achieving students, connections between sanctioned science content of school curriculum and the studentse out-of-school worlds were realised when students actively engaged in fields that contextualised inquiry and gave them purpose for learning. Fluid transitions or the toing and froing between concepts and contexts occurred when structures in the classroom afforded students the agency to connect concepts and contexts. The implications for teaching by a context-based approach suggest that keeping the context central, by teaching content on a "need-to-know" basis, contextualises the chemistry for students. Also, if teachers provide opportunities for student-student interactions and written work student learning can improve.

A short-term evaluation of a school-based early adolescent injury prevention program

This paper reports on the development of a school-based intervention to reduce risk-taking and associated injuries. There is limited but important evidence that intervention design should ensure participation does not lead to an increase in target risk behaviors with some studies in alcohol and drug prevention finding unexpected negative effects. The short-term evaluation of Skills for Preventing Injury in Youth (SPIY) examined change in interpersonal violence, alcohol and transport-related risks. Intervention (n = 360) and comparison (n = 180) students were surveyed pre/post-intervention. A qualitative analysis based on focus groups (70 students) explored experiences of change. Findings indicate significant positive changes reinforced by students’ reports. A decrease in reported risk-taking for the intervention group and an increase in the comparison group were observed. These findings endorse SPIY as a useful curriculum approach to reducing injuries and lend support to the future conduct of a long-term outcome evaluation.

The structure of the copper(II) complex with 4,5-dichlorophthalic acid: The 1:1 complex 'adduct' salt trans-tetraaqua(2-carboxy-4,5-dichlorobenzoato)(4,5-dichlorobenzene-1,2-dicarboxylic acid)copper(II) 2-carboxy-4,5-dichlorobenzoate

The unusual (1:1) complex ‘adduct’ salt of copper(II) with 4,5-dichlorophthalic acid (H2DCPA), having formula [Cu(H2O)4(C8H3Cl2O4) (C8H4Cl2O4)] . (C8H3Cl2O4) has been synthesized and characterized using single-crystal X-ray diffraction. Crystals are monoclinic, space group P21/c, with Z = 4 in a cell with dimensions a = 20.1376(7), b =12.8408(4) c = 12.1910(4) Å, β = 105.509(4)o. The complex is based on discrete tetragonally distorted octahedral [CuO6] coordination centres with the four water ligands occupying the square planar sites [Cu-O, 1.962(4)-1.987(4) Å] and the monodentate carboxyl-O donors of two DCPA ligand species in the axial sites. The first of these bonds [Cu-O, 2.341(4) Å] is with an oxygen of a HDCPA monoanion, the second with an oxygen of a H2DCPA acid species [Cu-O, 2.418(4) Å]. The un-coordinated ‘adduct’ molecule is a HDCPA counter anion which is strongly hydrogen-bonded to the coordinated H2DCPA ligand [O… O, 2.503(6) Å] while a number of peripheral intra- and intermolecular hydrogen-bonding interactions give a two-dimensional network structure.

A comparison of executive function in very preterm and term infants at 8 months corrected age

Executive function (EF) emerges in infancy and continues to develop throughout childhood. Executive dysfunction is believed to contribute to learning and attention problems in children at school age. Children born very preterm are more prone to these problems than their full-term peers.

Hydrogen bonding in the water stabilized structure of the modified unsymmetrically substituted viologen chromophore, N-ethyl-N'-(2-phosphonomethyl)-4,4'-bipyridylium dichloride

The crystal structure of the modified unsymmetrically N, N'-substituted viologen chromophore, N-ethyl- N'-(2-phosphonoethyl)-4, 4'-bipyridinium dichloride 0.75 hydrate. (1) has been determined. Crystals are triclinic, space group P-1 with Z = 2 in a cell with a = 7.2550(1), b = 13.2038(5), c = 18.5752(7) Å, α = 86.495(3), β = 83.527(2), γ = 88.921(2)o. The two independent but pseudo-symmetrically related cations in the asymmetric unit form one-dimensional hydrogen-bonded chains through short homomeric phosphonic acid O-H...O links [2.455(4), 2.464(4)A] while two of the chloride anions are similarly strongly linked to phosphonic acid groups [O-H…Cl, 2.889(4), 2.896(4)Å]. The other two chloride anions together with the two water molecules of solvation (one with partial occupancy) form unusual cyclic hydrogen-bonded bis(Cl...water) dianion units which lie between the layers of bipyridylium rings of the cation chain structures with which they are weakly associated.

Employee work motivation and discretionary work effort

The focus of this thesis is discretionary work effort, that is, work effort that is voluntary, is above and beyond what is minimally required or normally expected to avoid reprimand or dismissal, and is organisationally functional. Discretionary work effort is an important construct because it is known to affect individual performance as well as organisational efficiency and effectiveness. To optimise organisational performance and ensure their long term competitiveness and sustainability, firms need to be able to induce their employees to work at or near their peak level. To work at or near their peak level, individuals must be willing to supply discretionary work effort. Thus, managers need to understand the determinants of discretionary work effort. Nonetheless, despite many years of scholarly investigation across multiple disciplines, considerable debate still exists concerning why some individuals supply only minimal work effort whilst others expend effort well above and beyond what is minimally required of them (Le. they supply discretionary work effort). Even though it is well recognised that discretionary work effort is important for promoting organisational performance and effectiveness, many authors claim that too little is being done by managers to increase the discretionary work effort of their employees. In this research, I have adopted a multi-disciplinary approach towards investigating the role of monetary and non-monetary work environment characteristics in determining discretionary work effort. My central research questions were "What non-monetary work environment characteristics do employees perceive as perks (perquisites) and irks (irksome work environment characteristics)?" and "How do perks, irks and monetary rewards relate to an employee's level of discretionary work effort?" My research took a unique approach in addressing these research questions. By bringing together the economics and organisational behaviour (OB) literatures, I identified problems with the current definition and conceptualisations of the discretionary work effort construct. I then developed and empirically tested a more concise and theoretically-based definition and conceptualisation of this construct. In doing so, I disaggregated discretionary work effort to include three facets - time, intensity and direction - and empirically assessed if different classes of work environment characteristics have a differential pattern of relationships with these facets. This analysis involved a new application of a multi-disciplinary framework of human behaviour as a tool for classifying work environment characteristics and the facets of discretionary work effort. To test my model of discretionary work effort, I used a public sector context in which there has been limited systematic empirical research into work motivation. The program of research undertaken involved three separate but interrelated studies using mixed methods. Data on perks, irks, monetary rewards and discretionary work effort were gathered from employees in 12 organisations in the local government sector in Western Australia. Non-monetary work environment characteristics that should be associated with discretionary work effort were initially identified through a review of the literature. Then, a qualitative study explored what work behaviours public sector employees perceive as discretionary and what perks and irks were associated with high and low levels of discretionary work effort. Next, a quantitative study developed measures of these perks and irks. A Q-sorttype procedure and exploratory factor analysis were used to develop the perks and irks measures. Finally, a second quantitative study tested the relationships amongst perks, irks, monetary rewards and discretionary work effort. Confirmatory factor analysis was firstly used to confirm the factor structure of the measurement models. Correlation analysis, regression analysis and effect-size correlation analysis were used to test the hypothesised relationships in the proposed model of discretionary work effort. The findings confirmed five hypothesised non-monetary work environment characteristics as common perks and two of three hypothesised non-monetary work environment characteristics as common irks. Importantly, they showed that perks, irks and monetary rewards are differentially related to the different facets of discretionary work effort. The convergent and discriminant validities of the perks and irks constructs as well as the time, intensity and direction facets of discretionary work effort were generally confirmed by the research findings. This research advances the literature in several ways: (i) it draws on the Economics and OB literatures to redefine and reconceptualise the discretionary work effort construct to provide greater definitional clarity and a more complete conceptualisation of this important construct; (ii) it builds on prior research to create a more comprehensive set of perks and irks for which measures are developed; (iii) it develops and empirically tests a new motivational model of discretionary work effort that enhances our understanding of the nature and functioning of perks and irks and advances our ability to predict discretionary work effort; and (iv) it fills a substantial gap in the literature on public sector work motivation by revealing what work behaviours public sector employees perceive as discretionary and what work environment characteristics are associated with their supply of discretionary work effort. Importantly, by disaggregating discretionary work effort this research provides greater detail on how perks, irks and monetary rewards are related to the different facets of discretionary work effort. Thus, from a theoretical perspective this research also demonstrates the conceptual meaningfulness and empirical utility of investigating the different facets of discretionary work effort separately. From a practical perspective, identifying work environment factors that are associated with discretionary work effort enhances managers' capacity to tap this valuable resource. This research indicates that to maximise the potential of their human resources, managers need to address perks, irks and monetary rewards. It suggests three different mechanisms through which managers might influence discretionary work effort and points to the importance of training for both managers and non-managers in cultivating positive interpersonal relationships.

Synthesis and modifications of metal oxide nanostructures and their applications

Transition metal oxides are functional materials that have advanced applications in many areas, because of their diverse properties (optical, electrical, magnetic, etc.), hardness, thermal stability and chemical resistance. Novel applications of the nanostructures of these oxides are attracting significant interest as new synthesis methods are developed and new structures are reported. Hydrothermal synthesis is an effective process to prepare various delicate structures of metal oxides on the scales from a few to tens of nanometres, specifically, the highly dispersed intermediate structures which are hardly obtained through pyro-synthesis. In this thesis, a range of new metal oxide (stable and metastable titanate, niobate) nanostructures, namely nanotubes and nanofibres, were synthesised via a hydrothermal process. Further structure modifications were conducted and potential applications in catalysis, photocatalysis, adsorption and construction of ceramic membrane were studied. The morphology evolution during the hydrothermal reaction between Nb2O5 particles and concentrated NaOH was monitored. The study demonstrates that by optimising the reaction parameters (temperature, amount of reactants), one can obtain a variety of nanostructured solids, from intermediate phases niobate bars and fibres to the stable phase cubes. Trititanate (Na2Ti3O7) nanofibres and nanotubes were obtained by the hydrothermal reaction between TiO2 powders or a titanium compound (e.g. TiOSO4·xH2O) and concentrated NaOH solution by controlling the reaction temperature and NaOH concentration. The trititanate possesses a layered structure, and the Na ions that exist between the negative charged titanate layers are exchangeable with other metal ions or H+ ions. The ion-exchange has crucial influence on the phase transition of the exchanged products. The exchange of the sodium ions in the titanate with H+ ions yields protonated titanate (H-titanate) and subsequent phase transformation of the H-titanate enable various TiO2 structures with retained morphology. H-titanate, either nanofibres or tubes, can be converted to pure TiO2(B), pure anatase, mixed TiO2(B) and anatase phases by controlled calcination and by a two-step process of acid-treatment and subsequent calcination. While the controlled calcination of the sodium titanate yield new titanate structures (metastable titanate with formula Na1.5H0.5Ti3O7, with retained fibril morphology) that can be used for removal of radioactive ions and heavy metal ions from water. The structures and morphologies of the metal oxides were characterised by advanced techniques. Titania nanofibres of mixed anatase and TiO2(B) phases, pure anatase and pure TiO2(B) were obtained by calcining H-titanate nanofibres at different temperatures between 300 and 700 °C. The fibril morphology was retained after calcination, which is suitable for transmission electron microscopy (TEM) analysis. It has been found by TEM analysis that in mixed-phase structure the interfaces between anatase and TiO2(B) phases are not random contacts between the engaged crystals of the two phases, but form from the well matched lattice planes of the two phases. For instance, (101) planes in anatase and (101) planes of TiO2(B) are similar in d spaces (~0.18 nm), and they join together to form a stable interface. The interfaces between the two phases act as an one-way valve that permit the transfer of photogenerated charge from anatase to TiO2(B). This reduces the recombination of photogenerated electrons and holes in anatase, enhancing the activity for photocatalytic oxidation. Therefore, the mixed-phase nanofibres exhibited higher photocatalytic activity for degradation of sulforhodamine B (SRB) dye under ultraviolet (UV) light than the nanofibres of either pure phase alone, or the mechanical mixtures (which have no interfaces) of the two pure phase nanofibres with a similar phase composition. This verifies the theory that the difference between the conduction band edges of the two phases may result in charge transfer from one phase to the other, which results in effectively the photogenerated charge separation and thus facilitates the redox reaction involving these charges. Such an interface structure facilitates charge transfer crossing the interfaces. The knowledge acquired in this study is important not only for design of efficient TiO2 photocatalysts but also for understanding the photocatalysis process. Moreover, the fibril titania photocatalysts are of great advantage when they are separated from a liquid for reuse by filtration, sedimentation, or centrifugation, compared to nanoparticles of the same scale. The surface structure of TiO2 also plays a significant role in catalysis and photocatalysis. Four types of large surface area TiO2 nanotubes with different phase compositions (labelled as NTA, NTBA, NTMA and NTM) were synthesised from calcination and acid treatment of the H-titanate nanotubes. Using the in situ FTIR emission spectrescopy (IES), desorption and re-adsorption process of surface OH-groups on oxide surface can be trailed. In this work, the surface OH-group regeneration ability of the TiO2 nanotubes was investigated. The ability of the four samples distinctively different, having the order: NTA > NTBA > NTMA > NTM. The same order was observed for the catalytic when the samples served as photocatalysts for the decomposition of synthetic dye SRB under UV light, as the supports of gold (Au) catalysts (where gold particles were loaded by a colloid-based method) for photodecomposition of formaldehyde under visible light and for catalytic oxidation of CO at low temperatures. Therefore, the ability of TiO2 nanotubes to generate surface OH-groups is an indicator of the catalytic activity. The reason behind the correlation is that the oxygen vacancies at bridging O2- sites of TiO2 surface can generate surface OH-groups and these groups facilitate adsorption and activation of O2 molecules, which is the key step of the oxidation reactions. The structure of the oxygen vacancies at bridging O2- sites is proposed. Also a new mechanism for the photocatalytic formaldehyde decomposition with the Au-TiO2 catalysts is proposed: The visible light absorbed by the gold nanoparticles, due to surface plasmon resonance effect, induces transition of the 6sp electrons of gold to high energy levels. These energetic electrons can migrate to the conduction band of TiO2 and are seized by oxygen molecules. Meanwhile, the gold nanoparticles capture electrons from the formaldehyde molecules adsorbed on them because of gold’s high electronegativity. O2 adsorbed on the TiO2 supports surface are the major electron acceptor. The more O2 adsorbed, the higher the oxidation activity of the photocatalyst will exhibit. The last part of this thesis demonstrates two innovative applications of the titanate nanostructures. Firstly, trititanate and metastable titanate (Na1.5H0.5Ti3O7) nanofibres are used as intelligent absorbents for removal of radioactive cations and heavy metal ions, utilizing the properties of the ion exchange ability, deformable layered structure, and fibril morphology. Environmental contamination with radioactive ions and heavy metal ions can cause a serious threat to the health of a large part of the population. Treatment of the wastes is needed to produce a waste product suitable for long-term storage and disposal. The ion-exchange ability of layered titanate structure permitted adsorption of bivalence toxic cations (Sr2+, Ra2+, Pb2+) from aqueous solution. More importantly, the adsorption is irreversible, due to the deformation of the structure induced by the strong interaction between the adsorbed bivalent cations and negatively charged TiO6 octahedra, and results in permanent entrapment of the toxic bivalent cations in the fibres so that the toxic ions can be safely deposited. Compared to conventional clay and zeolite sorbents, the fibril absorbents are of great advantage as they can be readily dispersed into and separated from a liquid. Secondly, new generation membranes were constructed by using large titanate and small ã-alumina nanofibres as intermediate and top layers, respectively, on a porous alumina substrate via a spin-coating process. Compared to conventional ceramic membranes constructed by spherical particles, the ceramic membrane constructed by the fibres permits high flux because of the large porosity of their separation layers. The voids in the separation layer determine the selectivity and flux of a separation membrane. When the sizes of the voids are similar (which means a similar selectivity of the separation layer), the flux passing through the membrane increases with the volume of the voids which are filtration passages. For the ideal and simplest texture, a mesh constructed with the nanofibres 10 nm thick and having a uniform pore size of 60 nm, the porosity is greater than 73.5 %. In contrast, the porosity of the separation layer that possesses the same pore size but is constructed with metal oxide spherical particles, as in conventional ceramic membranes, is 36% or less. The membrane constructed by titanate nanofibres and a layer of randomly oriented alumina nanofibres was able to filter out 96.8% of latex spheres of 60 nm size, while maintaining a high flux rate between 600 and 900 Lm–2 h–1, more than 15 times higher than the conventional membrane reported in the most recent study.

Theoretical investigation of mechanisms of formation and interaction of nanoparticles

In this thesis an investigation into theoretical models for formation and interaction of nanoparticles is presented. The work presented includes a literature review of current models followed by a series of five chapters of original research. This thesis has been submitted in partial fulfilment of the requirements for the degree of doctor of philosophy by publication and therefore each of the five chapters consist of a peer-reviewed journal article. The thesis is then concluded with a discussion of what has been achieved during the PhD candidature, the potential applications for this research and ways in which the research could be extended in the future. In this thesis we explore stochastic models pertaining to the interaction and evolution mechanisms of nanoparticles. In particular, we explore in depth the stochastic evaporation of molecules due to thermal activation and its ultimate effect on nanoparticles sizes and concentrations. Secondly, we analyse the thermal vibrations of nanoparticles suspended in a fluid and subject to standing oscillating drag forces (as would occur in a standing sound wave) and finally on lattice surfaces in the presence of high heat gradients. We have described in this thesis a number of new models for the description of multicompartment networks joined by a multiple, stochastically evaporating, links. The primary motivation for this work is in the description of thermal fragmentation in which multiple molecules holding parts of a carbonaceous nanoparticle may evaporate. Ultimately, these models predict the rate at which the network or aggregate fragments into smaller networks/aggregates and with what aggregate size distribution. The models are highly analytic and describe the fragmentation of a link holding multiple bonds using Markov processes that best describe different physical situations and these processes have been analysed using a number of mathematical methods. The fragmentation of the network/aggregate is then predicted using combinatorial arguments. Whilst there is some scepticism in the scientific community pertaining to the proposed mechanism of thermal fragmentation,we have presented compelling evidence in this thesis supporting the currently proposed mechanism and shown that our models can accurately match experimental results. This was achieved using a realistic simulation of the fragmentation of the fractal carbonaceous aggregate structure using our models. Furthermore, in this thesis a method of manipulation using acoustic standing waves is investigated. In our investigation we analysed the effect of frequency and particle size on the ability for the particle to be manipulated by means of a standing acoustic wave. In our results, we report the existence of a critical frequency for a particular particle size. This frequency is inversely proportional to the Stokes time of the particle in the fluid. We also find that for large frequencies the subtle Brownian motion of even larger particles plays a significant role in the efficacy of the manipulation. This is due to the decreasing size of the boundary layer between acoustic nodes. Our model utilises a multiple time scale approach to calculating the long term effects of the standing acoustic field on the particles that are interacting with the sound. These effects are then combined with the effects of Brownian motion in order to obtain a complete mathematical description of the particle dynamics in such acoustic fields. Finally, in this thesis, we develop a numerical routine for the description of "thermal tweezers". Currently, the technique of thermal tweezers is predominantly theoretical however there has been a handful of successful experiments which demonstrate the effect it practise. Thermal tweezers is the name given to the way in which particles can be easily manipulated on a lattice surface by careful selection of a heat distribution over the surface. Typically, the theoretical simulations of the effect can be rather time consuming with supercomputer facilities processing data over days or even weeks. Our alternative numerical method for the simulation of particle distributions pertaining to the thermal tweezers effect use the Fokker-Planck equation to derive a quick numerical method for the calculation of the effective diffusion constant as a result of the lattice and the temperature. We then use this diffusion constant and solve the diffusion equation numerically using the finite volume method. This saves the algorithm from calculating many individual particle trajectories since it is describes the flow of the probability distribution of particles in a continuous manner. The alternative method that is outlined in this thesis can produce a larger quantity of accurate results on a household PC in a matter of hours which is much better than was previously achieveable.

Why common factors in international bond returns are not so common

This paper analyzes the common factor structure of US, German, and Japanese Government bond returns. Unlike previous studies, we formally take into account the presence of country-specific factors when estimating common factors. We show that the classical approach of running a principal component analysis on a multi-country dataset of bond returns captures both local and common influences and therefore tends to pick too many factors. We conclude that US bond returns share only one common factor with German and Japanese bond returns. This single common factor is associated most notably with changes in the level of domestic term structures. We show that accounting for country-specific factors improves the performance of domestic and international hedging strategies.