The effects of service learning on children

Service learning is a teaching strategy used to connect classroom curriculum with service projects in the community (Skinner & Chapman, 1999). These opportunities enrich educational goals and enable students to apply what is learned in the classroom to meaningful service opportunities in their communities (National Commission on Service Learning, 2007). Service learning opportunities require a specific process in which students prepare and participate in the service opportunity as well as reflect and connect what was learned to classroom content (Eyler & Giles, 1999). Education is changing and evolving. Educators are responsible for meeting the needs of all students, with various abilities (Tomlinson, 2001 ). Service learning opportunities help educators meet the needs of all students. There are several academic, emotional, and social developmental benefits of service learning. Students can also learn civic responsibility and community involvement through service learning opportunities (Bringle & Phillips, 2003). Service learning opportunities enhance academics and help instill positive youth developmental characteristics in students. Service learning opportunities are supported by educators as well as stakeholders in the community (National Commission on Service learning, 2007). During a time when education reform is at the height of discussion, administrators, educators, parents, and stakeholders all support and recognize the benefits of service learning opportunities in schools and are willing to financially support such programs (Academy for Educational Development)

Simulation of nonadiabatic charge transfer during molecular scattering at metal surfaces

The development of the next generation of heterogeneous catalysts requires a deep understanding of the fundamental processes that occur when molecules interact with metal surfaces. A key challenge to this goal is that nonadiabatic processes represent a key energy dissipation pathway when molecules interact with metal surfaces. Such processes lay outside the Born-Oppenheimer potential energy surface (PES) picture that is ubiquitous throughout chemistry and upon which electronic structure methods in computational chemistry rely. Modeling such systems is challenging because they combine large inhomogeneous models, in-plane periodicity with a need to combine electronic excitations with vibrational effects. The dynamics algorithm independent electron surface hopping (IESH), which attempts to account for nonadiabatic effects when molecules interact with metal surfaces, has shown promise in reproducing experimental observations. IESH simulations require two diabatic PESs, of neutral and anionic charge transfer states. This thesis aims to create accurate diabatic PESs using the linear expansion delta self-consistent field (le-ΔSCF) excited state method. The two forms of le-ΔSCF, density based (ρle-ΔSCF) and wavefunction based (Ψle-ΔSCF) are assessed for the systems of NO-Au(111) and CO-Au(111). Only ρle-ΔSCF is shown to be a viable methodology for constructing charge constrained diabatic PESs due to SCF convergence issues. A new methodology for defining charge constraints in ρle-ΔSCF, which accounts for charge transfer between molecule and metal in the ground state, is developed and used to construct 2D diabatic PESs as a function of molecule-surface separation and molecule bond length, for CO interacting with Au(111) and Ag(111). IESH dynamics simulations of CO scattering from Au(111) and Ag(111) across a range of initial vibrational states and translational kinetic energies are performed and the results are compared to other methods and to experiment

Simulation of nonadiabatic charge transfer during molecular scattering at metal surfaces

The development of the next generation of heterogeneous catalysts requires a deep understanding of the fundamental processes that occur when molecules inter act with metal surfaces. A key challenge to this goal is that nonadiabatic processes represent a key energy dissipation pathway when molecules interact with metal sur faces. Such processes lay outside the Born-Oppenheimer potential energy surface (PES) picture that is ubiquitous throughout chemistry and upon which electronic structure methods in computational chemistry rely. Modeling such systems is chal lenging because they combine large inhomogeneous models, in-plane periodicity with a need to combine electronic excitations with vibrational effects. The dynamics algorithm independent electron surface hopping (IESH), which attempts to account for nonadiabatic effects when molecules interact with metal surfaces, has shown promise in reproducing experimental observations. IESH sim ulations require two diabatic PESs, of neutral and anionic charge transfer states. This thesis aims to create accurate diabatic PESs using the linear expansion delta self-consistent field (le-∆SCF) excited state method. The two forms of le-∆SCF, density based (ρle-∆SCF) and wavefunction based (Ψle-∆SCF) are assessed for the systems of NO-Au(111) and CO-Au(111). Only ρle-∆SCF is shown to be a viable methodology for constructing charge constrained diabatic PESs due to SCF conver gence issues. A new methodology for defining charge constraints in ρle-∆SCF, which accounts for charge transfer between molecule and metal in the ground state, is de veloped and used to construct 2D diabatic PESs as a function of molecule-surface separation and molecule bond length, for CO interacting with Au(111) and Ag(111). IESH dynamics simulations of CO scattering from Au(111) and Ag(111) across a range of initial vibrational states and translational kinetic energies are performed and the results are compared to other methods and to experiment

Artificial intelligence for patent prior art searching

This study explored how artificial intelligence (AI) could assist patent examiners as part of the prior art search process. The proof-of-concept allowed experimentation with different AI techniques to suggest search terms, retrieve most relevant documents, rank them and visualise their content. The study suggested that AI is less effective in formulating search queries but can reduce the time and cost of the process of sifting through a large number of patents. The study highlighted the importance of the humanin-the-loop approach and the need for better tools for human-centred decision and performance support in prior art searching

Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces

Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the nonadiabatic effects of electron-hole pair excitations on molecular dynamics. Here we present a transparent, reliable, and efficient implementation of IESH, demonstrating its ability to predict scattering and desorption probabilities across a variety of systems, ranging from model Hamiltonians to full dimensional atomistic systems. We further show how the algorithm can be modified to account for the application of an external bias potential, comparing its accuracy to results obtained using the hierarchical quantum master equation. Our results show that IESH is a practical method for modelling coupled electron-nuclear dynamics at metal surfaces, especially for highly energetic scattering events

Design principles for metastable standing molecules

Molecular nanofabrication with a scanning probe microscope (SPM) is a promising route toward the prototyping of metastable functional molecular structures and devices which do not form spontaneously. The aspect of mechanical stability is crucial for such structures, especially if they extend into the third dimension vertical to the surface. A prominent example is freestanding molecules fabricated on a metal which can function as field emitters or electric field sensors. Improving the stability of such molecular configurations is an optimization task involving many degrees of freedom and therefore best tackled by computational nanostructure design. Here, we use density functional theory to study 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) standing on the Ag(111) surface as well as on the tip of a scanning probe microscope. We cast our results into a simple set of design principles for such metastable structures, the validity of which we subsequently demonstrate in two computational case studies. Our work proves the capabilities of computational nanostructure design in the field of metastable molecular structures and offers the intuition needed to fabricate new devices without tedious trial and error

The stabilization potential of a standing molecule

The part-by-part assembly of functional nanoscale machinery is a central goal of nanotechnology. With the recent fabrication of an isolated standing molecule with a scanning probe microscope, the third dimension perpendicular to the surface will soon become accessible to molecule-based construction. Beyond the flatlands of the surface, a wealth of structures and functionalities is waiting for exploration, but issues of stability are becoming more critical. Here, we combine scanning probe experiments with ab initio potential energy calculations to investigate the thermal stability of a prototypical standing molecule. We reveal its generic stabilization mechanism, a fine balance between covalent and van der Waals interactions including the latter’s long-range screening by many-body effects, and find a remarkable agreement between measured and calculated stabilizing potentials. Beyond their relevance for the design and construction of three-dimensional molecular devices at surfaces, our results also indicate that standing molecules may serve as tunable mechanical gigahertz oscillators

Mapping genetic determinants of host susceptibility to Pseudomonas aeruginosa lung infection in mice.

Background: P. aeruginosa is one of the top three causes of opportunistic human bacterial infections. The remarkable variability in the clinical outcomes of this infection is thought to be associated with genetic predisposition. However, the genes underlying host susceptibility to P. aeruginosa infection are still largely unknown. Results: As a step towards mapping these genes, we applied a genome wide linkage analysis approach to a mouse model. A large F2 intercross population, obtained by mating P. aeruginosa-resistant C3H/HeOuJ, and susceptible A/J mice, was used for quantitative trait locus (QTL) mapping. The F2 progenies were challenged with a P. aeruginosa clinical strain and monitored for the survival time up to 7 days post-infection, as a disease phenotype associated trait. Selected phenotypic extremes of the F2 distribution were genotyped with high-density single nucleotide polymorphic (SNP) markers, and subsequently QTL analysis was performed. A significant locus was mapped on chromosome 6 and was named P. aeruginosa infection resistance locus 1 (Pairl1). The most promising candidate genes, including Dok1, Tacr1, Cd207, Clec4f, Gp9, Gata2, Foxp1, are related to pathogen sensing, neutrophils and macrophages recruitment and inflammatory processes. Conclusions: We propose a set of genes involved in the pathogenesis of P. aeruginosa infection that may be explored to complement human studie

Whip Use by Jockeys in a Sample of Australian Thoroughbred Races—An Observational Study

The use of whips by jockeys is an issue. The current study viewed opportunistic high-speed footage of 15 race finishes frame-by-frame to examine the outcomes of arm and wrist actions (n = 350) on 40 horses viewed from the left of the field. Any actions fully or partially obscured by infrastructure or other horses were removed from the database, leaving a total of 104 non-contact sweeps and 134 strikes. For all instances of arm actions that resulted in fully visible whip strikes behind the saddle (n = 109), the outcomes noted were area struck, percentage of unpadded section making contact, whether the seam made contact and whether a visible indentation was evident on impact. We also recorded use of clockwise or counter-clockwise arm action from each jockey's whip, whether the whip was held like a tennis racquet or a ski pole, whether the hind leg on the side of the impact was in stance or swing phase and whether the jockey's arm was seen traveling above shoulder height. The goal of the study was to characterize the area struck and the visual impact of whip use at the level of the horse. We measured the ways in which both padded and unpadded sections of the whip made impact. There was evidence of at least 28 examples, in 9 horses, of breaches of the whip rules (one seam contact, 13 contacts with the head, and 14 arm actions that rose above the height of the shoulder). The whip caused a visible indentation on 83% of impacts. The unpadded section of the whip made contact on 64% of impacts. The results call into question the ability of Stewards to effectively police the rules concerning whip use and, more importantly, challenge the notion that padding the distal section of whips completely safeguards horses from any possible whip-related pain