Made available in DSpace on 2014-06-12T22:56:53Z (GMT). No. of bitstreams: 2 arquivo3125_1.pdf: 675355 bytes, checksum: 5233d9dd1e6b5b3ae15ae1b6a6ad922c (MD5) license.txt: 1748 bytes, checksum: 8a4605be74aa9ea9d79846c1fba20a33 (MD5) Previous issue date: 2010 / Faculdade de Amparo à Ciência e Tecnologia do Estado de Pernambuco / Cálculos MP2/aug-cc-pVTZ foram empregados para comparar as interpretações advindas dos modelos de carga, fluxo de carga e recobrimento, modificado (CCFOM) e o modelo de carga, fluxo de carga e fluxo de dipolo (CCFDF), dos espectros vibracionais do fluoreto de hidrogênio; cloreto de hidrogênio; brometo de hidrogênio; cianeto de hidrogênio e isocianeto de hidrogênio além dos seus complexos de hidrogênio com o fluoreto de hidrogênio como doador de próton. Os resultados mostram que, nas moléculas isoladas, as cargas, do modelo CCFOM, melhor correlacionam-se com as constantes de forças experimentais do que as cargas atômicas do modelo CCFDF. Além de que, para os complexos de ligação de hidrogênio, o termo de fluxo de carga do modelo CCFOM apresenta o mesmo comportamento que a soma dos termos dinâmicos do modelo CCFDF. Os resultados também demonstram que para os dois modelos, o aumento na intensidade vibracional, associado ao estiramento do doador de próton da ligação de hidrogênio é devido ao termo de fluxo de carga, que aumenta significativamente após a complexação e que ambos os modelos predizem este fenômeno

This master's thesis is focused on physical security, mainly the network management of the ISO/OSI physical layer. First part deals with the motivation of introducing inteligent solutions. The second part explains the basic principles used in the physical layer management. The third section is focused on particular solutions available by the Molex company. The last parts of this thesis describe identified weaknesses and a comparison of such solution and other solutions provided by competition. The appendix of this thesis involves a created laboratory exercise.

No / Cocrystal monohydrate of nitrofurantoin (NF) with melamine (MELA) has been studied as NF is an antibacterial drug used for the treatment of urinary tract infections. The structure of nitrofurantoin-melamine-monohydrate (NF-MELA-H2O) is characterized by FT-IR and FT-Raman spectroscopy. The energies and vibrational frequencies of the optimized structures calculated using quantum chemical calculations. Supported by normal coordinate analyses and potential energy distributions (PEDs), the complete vibrational assignments recommended for the observed fundamentals of cocrystal hydrate. With the aim of inclusion of all the H-bond interactions, dimer of NF-MELA-H2O has been studied as only two molecules of cocrystal hydrate are present in the unit cell. By the study of dimeric model consistent assignment of the FT-IR and FT-Raman spectrum obtained. H-bonds are of essential importance in an extensive range of molecular sciences. The vibrational analyses depict existence of H-bonding (O-H⋯N) between water O-H and pyridyl N atom of MELA in both monomer and dimer. To probe the strength and nature of H-bonding in monomer and dimer, topological parameters such as electron density (ρBCP), Laplacian of electron density (∇2ρBCP), total electron energy density (HBCP) and H-bond energy (EHB) at bond critical points (BCP) are evaluated by quantum theory of atoms in molecules (QTAIM). Natural bond orbitals (NBOs) analyses are carried out to study especially the intra and intermolecular H-bonding and their second order stabilization energy (E(2)). The value of HOMO-LUMO energy band gap for NF-MELA-H2O (monomer and dimer both) is less than NF, showing more chemical reactivity for NF-MELA-H2O. Chemical reactivity has been described with the assistance of electronic descriptors. Global electrophilicity index (ω = 7.3992 eV) shows that NF-MELA-H2O behaves as a strong electrophile than NF. The local reactivity descriptors analyses such as Fukui functions, local softnesses and electrophilicity indices performed to determine the reactive sites within NF-MELA-H2O. In MEP map of NF-MELA (monomer and dimer) electronegative regions are about NO2 and C=O group of NF, although the electropositive regions are around NH2, N-H group and H2O molecule. Molar refractivity (MR) value of NF-MELA-H2O (monomer and dimer) lies within the range set by Lipinski's modified rules. This study could set as an example to study the H-bond interactions in pharmaceutical cocrystals.

Background. In parallel with public health responses, health systems have had to rapidly implement infection control strategies during the SARS-CoV-2 (COVID-19) pandemic. Various technologies, such as digital contact tracing (DCT), have been implemented to enhance case investigations among healthcare workers' (HCWs). Currently, little attention has focused on the perspectives of those who have implemented DCT innovations and those who have adopted such technologies within a healthcare environment. -- Objective. This study aimed to describe the implementation, acceptance, and outcomes of a web-based DCT tool used extensively at a specialized pediatric acute-care hospital in Ontario during the COVID-19 pandemic from the perspective of key stakeholders. -- Methods. Using an exploratory qualitative design, this research involved 21 semi-structured interviews with healthcare administrators (n=6; 29%), occupational health specialists (n=8; 38%), and healthcare workers (n=7; 33/%) at the Children's Hospital of Eastern Ontario. Interview protocols and analysis were guided by the RE-AIM (Reach, Effectiveness, Adoption, Implementation, and Maintenance) framework. The interviews lasted on average 33.6 minutes in length and were audio-recorded. Verbatim transcripts were subjected to thematic analysis using NVivo software. -- Results. The implementation of DCT during the COVID-19 pandemic was viable and well-received among stakeholders. End-users cited that their engagement with the DCT tool was facilitated by its perceived ease of use and the ability to gain awareness of probable COVID-19 exposures; however, risk-assessment consequences and access concerns were present as barriers (reach). Stakeholders commonly agreed that the DCT tool exerted a positive outcome on the hospital's capacity to meet the demands of COVID-19, notably through the facilitation of timely case investigations and by informing decision-making processes (effectiveness). Implementors and occupational specialists conveyed staffing impacts, and the loss of nuanced information as unintended consequences (effectiveness). Safety-focused communication strategies and having a technology that was human-centered were crucial factors driving staff adoption. Conversely, adoption was challenged by the misaligned delivery of the DCT tool with HCWs standard practices, alongside the evolving perspectives of COVID-19. Some end-users expressed an initial disconnect towards the DCT tool, raising questions about the fidelity of the implementation. However, stakeholders collectively agreed on the viability of the DCT approach and its applicability to infectious disease practices (maintenance). -- Conclusion. Stakeholders reported DCT in the hospital context to be acceptable and efficient in meeting the demands of the COVID-19 pandemic. Recommendations for optimized DCT use include education and training for relevant personnel, improved access and usability, and integration into clinical systems. The findings contribute to evidence-based practices and guide future scale-up initiatives focused on digital surveillance in the hospital context.

There is a critical gap in translating scientific discoveries to public health benefit. For example, despite a multitude of efficacious physical activity interventions, only one in four adults in the United States meets the Physical Activity Guidelines for Americans. To bridge the research-practice gap, Dissemination and Implementation (DandI) Science has emerged as the study of how evidence-based interventions, programs, and policies are integrated in typical settings. Recent research illustrates barriers to conducting DandI Science and the need for methods that open the black box of implementation. Therefore, the overarching goal of this dissertation was to explore novel approaches for advancing DandI Science. This exploration is presented in three manuscripts and one report. The first manuscript presents a pragmatic, observational study applying the RE-AIM (Reach, Effectiveness, Adoption, Implementation, Maintenance) Framework to evaluate a perinatal health fair. Results include that the health fair reached 42 attendees and that 23 educators and seven organizations hosted booths and educational sessions. Mom Expo required 292 implementation hours with 71% of those hours devoted to building relationships. We generated 30 actionable strategies for implementing a health fair. The health fair developed into a non-profit organization, and the participatory approach used can be replicated in other communities to establish connections between local women, educators, and researchers. The second manuscript reports a one-year autoethnography (i.e., first-person narrative) of a perinatal health integrated research practice partnership (IRPP). Findings include three themes: (1) permeable work boundaries, (2) blind spots toward philosophical underpinnings of paradigms, and (3) maladaptive behaviors seemingly reinforced by the research culture. We concluded that autoethnography is an effective novel method to leverage researcher situatedness and capture implementation contexts, processes, and outcomes. The third manuscript presents the longitudinal pilot test of FUEL (focus, unplug, exercise, love), a one-on-one coaching program to promote human flourishing among DandI researchers. Results include that the coach spent 12.96+2.82 hours per participant (N= 16) implementing individually-tailored sessions, and that participants reported multiple, sustained benefits related to productivity, happiness, and health. We concluded that the program is a feasible, well-received approach with preliminary positive effects. Future work is needed to investigate physiological or performance outcomes and, ultimately, impact on DandI. The final report is a literature review and critical analysis of phenomenology within behavioral and community health research. Conclusions include that (1) physical activity is rooted in a scientific paradigm that prioritizes quantifiable mechanism over personal meaning, and (2) phenomenology, as a complement to basic science, is a compelling method, paradigm, and practice to improve research translation. Based on this research, I conclude that three pathways for advancing DandI Science are methods that capture first-person meaning, paradigms that incorporate phenomenological human experience as an essential dimension of health research, and practices that fuel researchers' capacity for generating transformative work. In all three pathways, the heart of elevating DandI Science is to embrace process, person, and presence. / Doctor of Philosophy / Scientific evidence does not automatically translate to real-world behavior change. For example, despite considerable research about the health benefits of physical activity, only one in four American adults meets the national physical activity recommendations. To bridge the research-practice gap, Dissemination and Implementation (DandI) Science has emerged as the study of how scientific findings are integrated in typical settings such as schools and communities. Recent research illustrates multiple barriers to DandI Science and a need for methods that capture hard-to-measure, chaotic implementation processes and outcomes. Therefore, the overarching goal of this dissertation was to explore novel approaches to DandI Science and bridging the research-practice gap. This exploration is presented in three manuscripts and one report. The first manuscript describes a perinatal health fair intended to connect local parents to community resources. The second manuscript is a 12-month autoethnography (i.e., first-person narrative) about the culture of DandI Science, including the role, impact, and practices of researchers themselves. The third manuscript presents the development and preliminary testing of FUEL (focus, unplug, exercise, love), a one-on-one coaching program for DandI researchers. The final report includes the history of randomized controlled trials as the gold standard for physical activity research, as well as critical analysis of using phenomenology to reduce the research-practice gap. Findings from the first manuscript suggest that (1) authentic relationship building was the key to launching a perinatal health fair that developed into a non-profit organization and (2) the RE-AIM (Reach, Effectiveness, Adoption, Implementation, Maintenance) Framework is a user-friendly DandI tool for implementing and evaluating a health fair. Findings from the second manuscript include descriptions of (1) blind spots within the DandI Science culture, (2) potential of autoethnography as a novel DandI method, and (3) strategies to optimize DandI researchers' capacity to thrive amid challenges. Findings from the third manuscript suggest that the FUEL coaching program is a promising and feasible approach to support researchers in leading "a more productive, healthier, and happier life," as one participant wrote. Future research on the program is needed to evaluate causation and whether organizations would adopt it. Conclusions in the final report include that (1) the applicability of physical activity research to daily life may be limited by deeply held scientific ideologies and (2) phenomenology, as the study of human meaning, may facilitate the translation of research to real-world behavior change. Based on the research presented in this dissertation, three pathways for advancing DandI Science are methods for how we conduct research studies, paradigms for how we collectively approach health science, and practices for how we manage our energy and awareness. In all three pathways, the heart of elevating DandI Science is to embrace process, person, and presence.

The Cloud Imaging and Particle Size (CIPS) instrument on the Aeronomy of Ice in the Mesosphere satellite images in the nadir at the UV wavelength of 265 nm. The camera array has an approximately 120° along track (2000 km) by 80° cross track (1000 km) field of view at a horizontal resolution of 1 by 2 km in the nadir. The satellite is in a sun synchronous orbit with an approximately noon local time equator crossing. The observed albedo is due to Rayleigh scattered sun light from an altitude of approximately 50 km and sunlight scattered from Polar Mesospheric Clouds (PMC) which occur in the summer mesosphere at 83 km. The goal of the CIPS instrument is to retrieve high horizontal resolution maps of PMC albedo and the mode radius of the particle size distribution. The first manuscript analyzes the uncertainties involved in the retrieval. The ability to infer mode radius from the PMC signal is made significantly harder by the presence of the Rayleigh signal. Much of the difference between PMC signals of different mode radii is also consistent with possible changes in the Rayleigh signal. The signal is decomposed into components which isolate the portion of the PMC signal's dependence on radius which is not consistent with changes in the Rayleigh signal. This isolated component is compared with the measurement noise to estimate and understand the uncertainties in the CIPS retrieval. The presence of the Rayleigh signal is a difficulty in the PMC retrieval, but it is also a valuable data product. The second manuscript highlights the initial findings of a new gravity wave data set developed by the author. The data set provides relative ozone variations at the stratopause with a horizontal resolution of 20 by 20 km. An abundance of gravity wave signatures can be seen in the data which appear to emanate from weather events like thunderstorms and hurricanes as well as orographic sources such as the Andes and the Antarctic Peninsula. The data set fills a gap that presently exists in our observational coverage of gravity waves, so the data set should help significantly in constraining Global Climate Models. / Ph. D.

BACKGROUND: Understanding the reach and representativeness of participants enrolled in behavioral trials, including nutrition and physical activity trials, helps inform the generalizability of study findings and potential public health impacts. Exploring the reach and representativeness of trials that target low socioeconomic and low health literate participants in rural and medically underserved areas, such as southwest Virginia (SWVA), is especially important. The proposed research is part of Talking Health, a six-month, pragmatic randomized-control trial aimed at decreasing sugar-sweetened beverage (SSB) consumption (SIPsmartER) as compared to matched contact control targeting improving physical activity (MoveMore). This community-based trial targets an 8-county region in SWVA. OBJECTIVES: Guided by the reach dimension of the RE-AIM framework, the primary objectives of this study were to determine if eligible and enrolled participants in the Talking Health trial were representative of: 1) eligible, but declined participants, and 2) the broader targeted 8-county region based on 2010 US county level census data. We hypothesized that eligible and enrolled participants would be represented in terms of age, race, ethnicity, educational attainment, income, and health literacy when compared to eligible and declined participants, as well as to the broader US census data. We also hypothesized that males would be underrepresented. METHODS: Eligibility requirements for the study included being 18 years of age or older, having reliable access to a telephone, drinking 200 kilocalories of SSB per day, and being a resident of SWVA. A variety of recruitment strategies were used such as active recruitment at health departments, free clinics, and local businesses with help from Virginia Cooperative Extension agents along with passive methods such as flyers, newspaper ads, and word of mouth. The eligibility screener included basic demographic information such as gender, age, race, marital status, occupation, income, educational attainment, number of children in household, and insurance provider. The screener also had three validated subjective health literacy questions. Statistical analysis included descriptive statistics, independent sample t-tests, Chi-square tests, and One Way ANOVA tests to examine the representativeness of enrolled participants. RESULTS: In total, 1,056 participants were screened, 620 were eligible (58.7%), and 301 (48.5%) enrolled. On average, demographic data for enrolled participants included: 93% Caucasian; 81.4% female; income of $23,173±$17,144; 32% high school (HS) education; and health literacy score 4.5±2.2(3=High, 15=Low). Among eligible participants, when comparing enrolled vs. declined participants there were significant differences (p<0.05) in educational attainment [enrolled=32% HS, declined=48% HS], health literacy scores [enrolled=4.5(2.2), declined=5.0(3.1)], gender [enrolled=81% female, declined=73% female], age [enrolled=41.8(13.4) years, declined=38.3(13.6) years], and race [enrolled=93% white, declined=88% white]. However there were no significant differences in ethnicity and income. When compared to average US Census data across the eight counties, enrolled participants had a higher educational attainment [enrolled sample=68%HS, Census=58%HS], higher proportion of females [enrolled sample=81%, Census=48%], and lower mean income [enrolled sample= $23,173, Census=$36,675]. There were no meaningful differences in terms of race and ethnicity between the enrolled sample and Census data. DISCUSSION: Contrary to our hypothesis, eligible and enrolled participants differed from non-enrolled participants in terms of age, race, education, and health literacy. Our enrolled sample was slightly older, predominately Caucasian, with higher educational attainment and higher health literacy. However, as hypothesized, there were no significant differences for ethnicity and income status, and men were underrepresented. When the study sample was compared to US Census data, the sample was well represented in terms of age, race, and ethnicity; however, enrolled participants had a much lower average annual income and a higher educational attainment. Men were also underrepresented when compared to the census data. There was no census data to compare health literacy status, which limits information regarding the representativeness of the enrolled sample. Importantly, this study has revealed the representativeness of individuals enrolled in this behavioral trial, helps inform the generalizability of study findings, and identifies future research for community-based studies targeting rural and medically underserved areas in SWVA. For example, future behavioral interventions need concerted recruitment strategies to target males, individuals with lower health literacy status, and individuals with less than a high school degree. Exploring and addressing barriers for study enrollment among these sub-groups is also important. / Master of Science

Children and adolescents consume sugar-sweetened beverages (SSBs) excessively, which is associated with childhood obesity, dental caries, and increased risk for cardiovascular disease and type 2 diabetes. Interventions spanning the socio-ecological model (i.e., intrapersonal, interpersonal, environmental, policy) have been shown to reduce SSB consumption under controlled conditions. However, not much is known about their potential to work under "real-world" conditions. This information can ensure that effective programs reach populations that could most benefit, such as children and adolescents in Central Appalachia, who consume three to four times more SSBs than their American peers. Central Appalachia is a rural, geographically isolated region where attempts to reduce SSBs are challenged by limited resources, skepticism toward health programs/providers, and pervasive cultural norms around SSBs. This dissertation describes three studies (2014-2016) that address these challenges by testing multi-level interventions that prioritize cultural acceptability and feasibility. The first study was a systematic review of child and adolescent SSB studies using the RE-AIM (reach, efficacy/effectiveness, adoption, implementation, maintenance) framework to evaluate whether studies reported elements necessary for replicability, such as resources needed for delivery or factors that might prevent participation. The review revealed that available evidence does not provide this information, and recommended that future studies prioritize evaluating and reporting these elements. The second and third studies describe methods to test implementation of Kids SIPsmartER, a theory-based program targeting various socio-ecological levels, in an Appalachian Virginia county. The second study engaged a group on local middle school youth (n=9) in adapting the program, which targeted universal theoretical constructs, to ensure that it was culturally acceptable and demonstrated potential to generate community-wide changes. The third study used a randomized controlled design to determine whether Kids SIPsmartER was feasible as a school-based program. This study tested the program's potential reduce SSBs, as well as whether it was accepted, in demand, and able to be practically implemented within schools, the most common gathering place for rural adolescents. Taken together, these studies provide the foundation for larger, more controlled studies that prioritize both efficacy and replicability, in order to reduce the disproportionate burden of SSBs and associated diseases across Central Appalachia. / Ph. D.

Older adults represent one of the fastest growing populations as well as one of the most inactive. The effects of inactivity (e.g., fall risk, reduced quality of life, inability to age in place) may be mitigated through health promotion programs that include strength-training components. In addition to targeted exercises, it is recommended that programs for older adults incorporate principles of group dynamics (e.g., group goal setting, group distinctiveness) as these types of interventions have previously increased adherence and compliance of physical activity beyond the life of the program and are more effective than individually delivered interventions (e.g., at home DVD, one-on-one). However, these programs are not readily adopted and sustained in practice, which could reflect a lack of programmatic fit within the intended delivery setting. Forming a partnership with key stakeholders within the intended practice setting (e.g., communities and clinics) to identify or develop an evidence-based program that satisfies the mission, values, and resources of the deliver setting, may influence program uptake and sustainability. It is essential to assess setting- and staff-level perceptions of program fit prior to successful implementation. Once interventions are embedded within the standards of care or practice, the intervention has the potential to reach a greater number of older adults and improve their functional fitness outcomes. These intervention attributes are outlined in the prominent RE-AIM Framework: Reach, Effectiveness, Adoption, Implementation, and Maintenance. Taken together, practice- and research- adaptations may increase the adoption of an intervention, and it is necessary to also measure the degree to which an adapted program impacts Reach, Effect, Implementation, and Maintenance. Practice- and evidence-based adaptations are often necessary and inevitable to improve intervention fit within an intended delivery setting. The overall objective of this dissertation was to use an integrated research-practice partnership approach to select, adapt, and evaluate effects of a multi-faceted strength-training program for older adults in community and clinical settings. The aim of Manuscript 1 was to describe the process by which an evidence-based intervention was adapted to meet the needs of a community entity as well as the initial Adoption, Implementation, and Maintenance dimensions of the RE-AIM framework. Manuscript 2 aims to evaluate the initial Reach of older adults and Effect on functional fitness of the adapted program, LIFT, to generate evidence in support of the adapted intervention through an integrated research-practice partnership with a community entity. Manuscript 3 outlines the development, processes, and temporal outcomes of an integrated research-practice partnership approach aimed at linking stakeholders across the academic-clinical-community continuum to assess feasibility, acceptability, and appropriateness outcomes associated with Implementation of a LIFT referral scheme. Based on the research presented in this dissertation, it is concluded that an integrated research-practice partnership, although time intensive, may be an effective approach to report real-world adaptations based on the needs of the delivery setting without compromising effects of an evidence-based strength-training intervention for older adults. / Ph. D.

The Reach, Effectiveness, Adoption, Implementation, Maintenance (RE-AIM) framework was used to evaluate the impact of the Virginia Department of Education's (VDOE) implementation of the USDA's Team Nutrition training program on Virginia elementary schools from 2017-2020. The VDOE provided training for school nutrition directors (SNDs) at workshops in June 2018 and September 2019 and continued technical assistance to help SNDs improve the school food environment within their divisions. SNDs' perceived support, self-efficacy, and intention to implement changes to the school food environment was measured through pre- and post-training surveys and quarterly check-ins. Implementation was measured using lunchroom environment observations and strategic plans created at the workshops. SNDs representing 83.9% of Virginia elementary students (512,953 students) in 111 divisions attended at least one of the workshops. Within effectiveness, perceived support from cafeteria staff was highest among all stakeholders for both the 2018 and 2019 trainings, though it significantly decreased from before to after the training for both workshops. Average perceived support did not significantly change over time. Self-efficacy was significantly higher following the 2018 training workshop only. The intervention was adopted by 84% of divisions and both intention to implement and actual implementation were highest for strategies related to Farm to School, a VDOE priority. Effectiveness and implementation are expected to improve as it takes up to years for changes to occur in schools. Despite RE-AIM not being part of the initial evaluation plan, 62% of indicators were assessed. With some adaptations to improve effectiveness, the intervention should continue and be expanded. / Master of Science / Interventions to improve the dietary habits of children are often conducted in schools, as most children attend school and children consume up to two meals while at school. USDA's Team Nutrition initiative trains school nutrition staff to serve healthy school meals and provides materials to implement nutrition education for students. The Virginia Department of Education implemented the Team Nutrition program statewide through two training workshops for school nutrition directors (SNDs), June 2018 and September 2019, and technical assistance between the trainings. This study examined the process of implementing the intervention, as well as the outcomes. Overall, 84% of Virginia elementary students were represented by SNDs at the training workshops. SNDs were most likely to intend to implement and implement changes in their divisions related to Farm to School programs and least likely change their culinary skills trainings for staff. It can take up to two years after a training for changes to be implemented in schools, therefore it may be too early to know the full effect of the training. The results showed that the intervention was widely adopted, with 84.1% of divisions in Virginia attending at least one of the training workshops. Although participation was high in-person, less SNDs participated in the intervention activities outside of the trainings. Overall, the intervention was successful in reaching many students and had a small positive effect. With some adaptations to improve the effectiveness, the intervention should continue to be implemented and expanded to the rest of the state.