Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo

High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, whilst the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice Ih, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice Ih and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.Comment: 8 pages, 4 figures, 1 table. Minor typos corrected and clarification added in Method

Simulations and games

This article explores the use of simulations and games in tertiary education. It examines the extent to which academics use different simulation-based teaching approaches and how they perceive the barriers to adopting such techniques. Following a review of the extant literature, a typology of simulations is constructed. A staff survey within a UK higher education (HE) institution is conducted to investigate the use of the different approaches identified within the typology. The findings show significant levels of use of both computer and non-computer-based simulations and games. The main barrier to teaching with simulations, as perceived by the respondents, is the availability of resources. However, further analysis indicates that use of simulations is not associated with perceptions of resource issues, but rather is influenced by views on the suitability of, and risk attached to, such learning methods. The study concludes by recommending improved promotion of simulation-based teaching through enhanced information provision on the various techniques available and their application across subject areas

An examination of college student wellness: A research and liberal arts perspective

Promoting wellness within academia reduces disease frequency and enhances overall health. This study examined wellness factors among undergraduate students attending a research university (n = 85) or a small liberal arts college (n = 126). Participants were administered surveys which measured physical, emotional, social, intellectual, and occupational wellness. Significant institutional differences emerged on measures of physical and social wellness. When collapsed across academic institutions, students who were gainfully employed reported greater self-efficacy compared with unemployed students. Gender differences emerged on measures of physical and social well-being. Our findings support the need for targeted interventions that facilitate enhanced college student development and well-being

Familiarity and Within-Person Facial Variability: The Importance of the Internal and External Features

As faces become familiar, we come to rely more on their internal features for recognition and matching tasks. Here, we assess whether this same pattern is also observed for a card sorting task. Participants sorted photos showing either the full face, only the internal features, or only the external features into multiple piles, one pile per identity. In Experiments 1 and 2, we showed the standard advantage for familiar faces—sorting was more accurate and showed very few errors in comparison with unfamiliar faces. However, for both familiar and unfamiliar faces, sorting was less accurate for external features and equivalent for internal and full faces. In Experiment 3, we asked whether external features can ever be used to make an accurate sort. Using familiar faces and instructions on the number of identities present, we nevertheless found worse performance for the external in comparison with the internal features, suggesting that less identity information was available in the former. Taken together, we show that full faces and internal features are similarly informative with regard to identity. In comparison, external features contain less identity information and produce worse card sorting performance. This research extends current thinking on the shift in focus, both in attention and importance, toward the internal features and away from the external features as familiarity with a face increases

Raman Spectroscopic Analysis of Fingernail Clippings Can Help Differentiate between Postmenopausal Women Who Have and Have Not Suffered a Fracture

Raman spectroscopy was applied to nail clippings from 633 postmenopausal British and Irish women, from six clinical sites, of whom 42% had experienced a fragility fracture. The objective was to build a prediction algorithm for fracture using data from four sites (known as the calibration set) and test its performance using data from the other two sites (known as the validation set). Results from the validation set showed that a novel algorithm, combining spectroscopy data with clinical data, provided area under the curve (AUC) of 74% compared to an AUC of 60% from a reduced QFracture score (a clinically accepted risk calculator) and 61% from the dual-energy X-ray absorptiometry T-score, which is in current use for the diagnosis of osteoporosis. Raman spectroscopy should be investigated further as a noninvasive tool for the early detection of enhanced risk of fragility fracture

Effectiveness of digital interventions to improve household and community infection prevention and control behaviours and to reduce incidence of respiratory and/or gastro-intestinal infections: a rapid systematic review

BACKGROUND: Digital interventions have potential to efficiently support improved hygiene practices to reduce transmission of COVID-19. OBJECTIVE: To evaluate the evidence for digital interventions to improve hygiene practices within the community. METHODS: We reviewed articles published between 01 January 2000 and 26 May 2019 that presented a controlled trial of a digital intervention to improve hygiene behaviours in the community. We searched MEDLINE, Embase, PsycINFO, Cochrane Controlled Register of Trials (CENTRAL), China National Knowledge Infrastructure and grey literature. Trials in hospitals were excluded, as were trials aiming at prevention of sexually transmitted infections; only target diseases with transmission mechanisms similar to COVID-19 (e.g. respiratory and gastrointestinal infections) were included. Trials had to evaluate a uniquely digital component of an intervention. Study designs were limited to randomised controlled trials, controlled before-and-after trials, and interrupted time series analyses. Outcomes could be either incidence of infections or change in hygiene behaviours. The Risk of Bias 2 tool was used to assess study quality. RESULTS: We found seven studies that met the inclusion criteria. Six studies reported successfully improving self-reported hygiene behaviour or health outcomes, but only one of these six trials, Germ Defence, confirmed improvements using objective measures (reduced consultations and antibiotic prescriptions). Settings included kindergartens, workplaces, and service station restrooms. Modes of delivery were diverse: WeChat, website, text messages, audio messages to mobiles, electronic billboards, and electronic personal care records. Four interventions targeted parents of young children with educational materials. Two targeted the general population; these also used behaviour change techniques or theory to inform the intervention. Only one trial had low risk of bias, Germ Defence; the most common concerns were lack of information about the randomisation, possible bias in reporting of behavioural outcomes, and lack of an analysis plan and possible selective reporting of results. CONCLUSION: There was only one trial that was judged to be at low risk of bias, Germ Defence, which reduced incidence and severity of illness, as confirmed by objective measures. Further evaluation is required to determine the effectiveness of the other interventions reviewed. TRIAL REGISTRATION: PROSPERO CRD42020189919

Infection control behavior at home during the COVID-19 pandemic: observational study of a web-based behavioral intervention (Germ defence)

Background: To control the COVID-19 pandemic, people should adopt protective behaviors at home (self-isolation, social distancing, putting shopping and packages aside, wearing face coverings, cleaning and disinfecting, and handwashing). There is currently limited support to help individuals conduct these behaviors. Objective: This study aims to report current household infection control behaviors in the United Kingdom and examine how they might be improved. Methods: This was a pragmatic cross-sectional observational study of anonymous participant data from Germ Defence between May 6-24, 2020. Germ Defence is an open-access fully automated website providing behavioral advice for infection control within households. A total of 28,285 users sought advice from four website pathways based on household status (advice to protect themselves generally, to protect others if the user was showing symptoms, to protect themselves if household members were showing symptoms, and to protect a household member who is at high risk). Users reported current infection control behaviors within the home and intentions to change these behaviors. Results: Current behaviors varied across all infection control measures but were between sometimes (face covering: mean 1.61, SD 1.19; social distancing: mean 2.40, SD 1.22; isolating: mean 2.78, SD 1.29; putting packages and shopping aside: mean 2.75, SD 1.55) and quite often (cleaning and disinfecting: mean 3.17, SD 1.18), except for handwashing (very often: mean 4.00, SD 1.03). Behaviors were similar regardless of the website pathway used. After using Germ Defence, users recorded intentions to improve infection control behavior across all website pathways and for all behaviors (overall average infection control score mean difference 0.30, 95% CI 0.29-0.31). Conclusions: Self-reported infection control behaviors other than handwashing are lower than is optimal for infection prevention, although handwashing is much higher. Advice using behavior change techniques in Germ Defence led to intentions to improve these behaviors. Promoting Germ Defence within national and local public health and primary care guidance could reduce COVID-19 transmission

Economics methods in Cochrane systematic reviews of health promotion and public health related interventions.

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