Ab initio Studies of Aluminium Halides

The catalytic fluorination of hydrocarbons facilitates the large-scale production of chlorofluorocarbons for a wide range of applications including aerosol propellants, refrigerants and solvents. Lewis acid catalysts, such as Swarts catalysts based on antimony pentafluoride, are commonly used. Recently, a sol-gel based synthesis method has been developed which yields very high surface area aluminium fluoride (HS-AlF3) that has a Lewis acidity comparable to that of the Swarts catalysts. This makes HS-AlF3 a promising candidate for use in several Lewis acid catalysed reactions. Despite the importance of the surface in the catalytic process little is known about the detailed atomic scale structure of AlF3 surfaces. Surface thermodynamics calculations, based on hybrid-exchange density functional theory, are employed to predict the composition and structure of AlF3 surfaces. The surfaces of AlF3 expose under coordinated Al ions that are potential Lewis acid sites. Under standard atmospheric conditions the AlF3 surfaces are shown to adsorb water above the under coordinated Al ions. Theoretical characterisation of the under coordinated Al ions shows that the most reactive type of site is not exposed on crystalline α-AlF3 samples, however, it is predicted to occur in small quantities on β crystallites. It is speculated that such sites occur in higher quantities on the high surface area materials. This result may explain the different reactivity of α-, β- and HS-AlF3. Our detailed understanding of AlF3 surfaces allows us to propose a reaction centre and mechanism for the dismutation of CCl2F2 on β-AlF3. Aluminium chloride is extensively used as a catalyst in Friedal-Crafts reactions. It is therefore, commonly assumed that pure crystalline AlCl3 is strongly Lewis acidic. Ab initio surface thermodynamics calculations are used to study the surfaces of crystalline AlCl3 and show that it is chemically inert

Parent/teacher communication in a middle school setting

This paper discusses the importance of parental involvement in a child\u27s education. It examines the barriers that occur which prevent communication from taking place between parents and teachers. Effective communication strategies are presented to foster genuine interaction between families and schools. This paper explores the following question: How do effective middle school teachers create and maintain a positive working relationship with parents. The purpose of this study is to: 1) research current literature to find different communication techniques being used by teachers, with an emphasis at the middle school level, and determine why parents and teachers communicate less often as students get older, 2) discuss teacher-parent communication methods used in a parochial school classroom in a rural community over a two-year period, and 3) survey parents of students in a rural parochial school to elicit their feedback in regard to what has been done over the past two years

Examining the Use of Immersive Clinical Experiences in Athletic Training Education

Clinical experiences are an essential aspect of athletic training education that offer students opportunities to practice their skills and engage in a variety of settings. The Commission on Accreditation of Athletic Training Education (CAATE) sets accreditation standards for athletic training programs to meet, including clinical education standards. In fall 2020, new standards took effect that include a few additions to the standards surrounding clinical education; these additions require programs to afford students opportunities to engage in immersive clinical experiences (ICEs), implement behaviors associated with core competencies, and identify strategies that account for patients’ social determinants of health. Educators believe ICEs will help give students a more realistic sense of athletic training practice and provide more patient encounter opportunities for skill development. Students reported that participating in ICEs gave them a higher quality clinical experience, including higher patient encounter volume, feelings of more responsibility and autonomy, and increased incidence of interprofessional education and collaborative practice. Despite the adoption of ICEs into athletic training clinical education, no research has been conducted to confirm the effectiveness of ICEs to enhance students’ clinical skill practice opportunities. Additionally, no research has been conducted to examine the effect of ICEs on students’ implementation of behaviors associated with the core competencies or on their knowledge of the social determinants of health (SDoH). The purpose of this dissertation was to examine the current impact of immersive clinical experiences on characteristics of patient encounters at clinical experiences, the implementation of behaviors associated with core competencies, and students’ knowledge of the SDoH. We found no significant difference between immersive and non-immersive clinical experiences in student role, length of patient encounter, clinical site type, total number of diagnoses and procedures used, or implementation of patient-centered care behaviors. Students did implement significantly more behaviors associated with evidence-based practice, interprofessional education and collaborative practice, and health information technology during ICEs. Immersive clinical experiences also had no impact on students’ knowledge, comfort, and familiarity score surrounding the SDoH. Athletic training programs should look to establish specific objectives for the implementation of ICEs in order to take advantage of benefits they may offer to students

Age-at-death Estimation: Accuracy and Reliability of Age-Reporting Strategies

One task of a forensic anthropologist is to assist law enforcement in the identification of unknown human skeletal remains by building a biological profile. Age-at-death estimations are an informative aspect of biological profiles as they help law enforcement narrow down potential victim identifications. However, age-at-death estimation continues to be a challenge within forensic anthropology due to the uncertainty regarding method selection and the production of a final estimate for law enforcement.The purpose of this research is to identify the age-reporting strategies that provide the most accurate and reliable (low inaccuracy and low bias) age-at-death estimations when evaluated by total sample, age-cohort (20-39; 40-59; 60-79), and sex. The age-reporting strategies in this study were derived from six age-at-death estimation methods and tested on 58 adult individuals (31 males and 27 females) from the William M. Bass Donated Skeletal Collection, at the University of Tennessee, Knoxville. An experience-based approach where the observer produced a final estimation using the data collected and their expert judgment was included to assess the appropriateness of experience-based estimations in medico-legal contexts. Two-way repeated measures ANOVAs were conducted to determine if there were significant differences in reliability between the age-reporting strategies.The results show that the most accurate and reliable age-reporting strategy varied if the sample was evaluated as a whole, by age, or by sex. The most accurate and reliable strategy for the total sample was the experience-based approach. When the sample was divided by age Suchey-Brooks pubic symphysis performed the best for the 20-39 age-cohort, the experience-based approach for the 40-59 age-cohort, and Buckberry-Chamberlain auricular surface for the 60-79 age-cohort. Finally, when separated by sex, Hartnett pubic symphysis performed the best for males and the experienced-based approach performed the best for females.While none of the age-reporting strategies evaluated in this study were consistently the most accurate and reliable for all of the sample categories, the experience-based approach performed well in each category. This research helps shed light on the performance of different age-reporting strategies and provides further support to the reliance on multiple aging indicators and professional judgment in developing a final age-at-death estimation

An Emergent Framework For Realistic Psychosocial Behaviour In Non Player Characters

This paper introduces a framework for emergent psychosocial behaviour in non player characters in video games. This framework uses concepts behind emergent gameplay to support the mechanics of designer-defined psychological and social concepts, undefined circumstances, and emergence. Based on this framework, a prototype system has been developed. This prototype has been evaluated for realistic emergent behaviour, and has been shown through experimentation to succeed in supporting emergent psychosocial behaviour. The work to date on the framework is encouraging and quite promising for continued work in this area in the future

Mitral valve infective endocarditis following device occlusion of a coronary artery fistula

A three year old girl, with a right coronary artery fistula and signs of a hyperdynamic circulation, underwent uncomplicated closure of the fistula using an occluding device introduced via the femoral arterial route and covered with appropriate antibiotics. Two months later she presented with a persistent fever, signs of infective endocarditis (IE) and embolic phenomena in the left lower limb. Mitral valve endocarditis was confirmed immediately and treated effectively. However, initial ultrasound and doppler did not show the femoral artery thrombo-occlusion that was only confirmed on magnetic resonance angiography (MRA) one month later. This case highlights the usefulness of MRA in diagnosing suspected vessel occlusion in young children, and is in keeping with the latest NICE guidelines that suggest that prophylactic antibiotics do not always prevent IE. Parent and patient education on ‘what to look out for’, combined with careful clinical vigilance is paramount in the early detection of IE with a consequent reduction in morbidity and mortality.peer-reviewe

D→K,lνD \rightarrow K, l \nu Semileptonic Decay Scalar Form Factor and ∣Vcs∣|V_{cs}| from Lattice QCD

We present a new study of D semileptonic decays on the lattice which employs the Highly Improved Staggered Quark (HISQ) action for both the charm and the light valence quarks. We work with MILC unquenched $N_f = 2 + 1$ lattices and determine the scalar form factor $f_0(q^2)$ for $D \rightarrow K, l \nu$ semileptonic decays. The form factor is obtained from a scalar current matrix element that does not require any operator matching. We develop a new approach to carrying out chiral/continuum extrapolations of $f_0(q^2)$. The method uses the kinematic "$z$" variable instead of $q^2$ or the kaon energy $E_K$ and is applicable over the entire physical $q^2$ range. We find $f^{D \rightarrow K}_0(0) \equiv f^{D \rightarrow K}_+(0) = 0.747(19)$ in the chiral plus continuum limit and hereby improve the theory error on this quantity by a factor of $\sim$4 compared to previous lattice determinations. Combining the new theory result with recent experimental measurements of the product $f^{D \rightarrow K}_+(0) * |V_{cs}|$ from BaBar and CLEO-c leads to the most precise direct determination of the CKM matrix element $|V_{cs}|$ to date, $|V_{cs}| = 0.961(11)(24)$, where the first error comes from experiment and the second is the lattice QCD theory error. We calculate the ratio $f^{D \rightarrow K}_+(0)/f_{D_s}$ and find $2.986 \pm 0.087$ GeV$^{-1}$ and show that this agrees with experiment.Comment: 23 pages, 31 figures, 11 tables. Added a paragraph in sction VII, and updated with PDG 2010 instead of PDG 200