Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism

We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexa-aqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe-O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe-O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.Comment: 13 pages, 2 figures, 1 table. Submitted to Journal of Electroanalytical Chemistr

Children's Use of Electronic Games: Choices of Game Mode and Challenge Levels

Introduction. Interactive electronic games are popular and are believed to contribute to physical activity accrual. The purpose of this study was to examine children's electronic game use during conditions in which they had free access to selecting interactive and seated screen-based versions of electronic games and during the interactive versions had free choice in making adjustments to the activity intensity. Methods. We systematically observed 60 Hong Kong primary school children during two 60-minute game sessions while simultaneously recording their game mode choices and physical activity levels using SOFIT (System for Observing Fitness Instruction Time). Results. When given free choice, children spent more than half of their available time participating in interactive versions of games. These versions of games provided significantly more moderate-to-vigorous physical activity and greater energy expenditure than the computer screen versions. Children with the opportunity to modify intensity levels spent more time playing the interactive versions and accrued more physical activity. Conclusions. The tenets of behavioral choice theory were supported. Access to new-generation interactive games, particularly those with modifiable intensity levels, may facilitate children's participation in physical activity

Структура заболеваемости поллинозом в Витебской области

ГИПЕРСЕНСИБИЛИЗАЦИЯ НЕМЕДЛЕННОГО ТИПАПОЛЛИНОЗСЕННАЯ ЛИХОРАДК

Role resources and work-family enrichment: The role of work engagement

The majority of work-family research has focused on negative spillover between demands and outcomes and between the work and family domains (e.g., work-family conflict; see review by Eby, Casper, Lockwood, Bordeaux, & Brinley, 2005). The theory that guided this research was in most cases role stress theory (Greenhaus & Beutell, 1985) or the role scarcity hypothesis (Edwards & Rothbard, 2000). However, according to spillover theory, work-related activities and satisfaction also affect non-work performance, and vice versa. Recently, in line with the positive psychology movement (Seligman & Csikszentmihalyi, 2000), work-family interaction research has also included concepts of positive spillover (Bakker & Schaufeli, 2008; Grzywacz & Marks, 2000). This emerging focus supplements the dominant conflict perspective by identifying new ways of cultivating human resource strength

How the perceived neighbourhood environment influences active living in older dwellers of an Asian ultra-dense metropolis

The way older adults perceive their neighbourhood environment may determine their levels of physical activity. We examined the associations of perceived neighbourhood environmental attributes with accelerometry-assessed and self-reported physical activity and sedentary time in Hong Kong Chinese older adults. In doing so, we estimated the inter-relationships among perceived environmental attributes, the mediating role of physical activity in the environment-sedentary time nexus and the moderating role of sex. We used data from the Active Lifestyle and the Environment in Chinese Seniors (ALECS) project collected on older adults (N = 909; ≥65 years) living in neighbourhoods varying in walkability and socio-economic status (71 % response rate). Self-reported physical activity and perceived neighbourhood attributes were assessed with validated questionnaires. Accelerometer-based physical activity and sedentary time were collected in 402 participants. Older adults who perceived their neighbourhood to be walkable, safe, aesthetically pleasing and equipped with public sitting facilities engaged in more physical activity and less sedentary time. Curvilinear relations of perceived residential density and activity-friendly urban design features indicated that extreme levels of density may not be optimal for older adults to adopt an active lifestyle because they do not provide sufficient space for sitting facilities and greenery and do not result in better perceptions of neighbourhood walkability when compared to areas with moderate-to-high levels of density. Creative solutions for the incorporation of greenery and public places for sitting in megacities are needed

Main and interacting effects of physical activity and sedentary time on older adults' BMI: The moderating roles of socio-demographic and environmental attributes

Objectives Our first aim was to examine the main and interacting effects of accelerometer-based sedentary time (ST) and moderate-to-vigorous physical activity (MVPA) with BMI and the likelihood of being overweight/obese in Hong Kong and Ghent (Belgium) older adults. Second, we examined whether these main associations and interactions between MVPA and ST were moderated by socio-demographics (gender, education) and objective neighbourhood attributes supposed to be associated with healthy food intake (food outlet density, neighbourhood-level SES). Finally, we determined whether the associations and interactions were generalisable across study sites. Methods Data from the ALECS (Hong Kong) and BEPAS Seniors studies (Ghent), two comparable observational studies, were used. Older adults (n = 829, 65+) provided self-reported socio-demographic information and objective MVPA and ST data using Actigraph accelerometers. Annual household income data and GIS software were used to assess neighbourhood-level SES and food outlet density. Generalised additive mixed models were conducted in R. Results ST was linearly and positively related to both weight outcomes in the overall sample, while MVPA was not. The overall-sample analyses including the two-way interaction between MVPA and ST showed no interactions between these behaviours on weight outcomes. Three site-specific findings were identified, showing distinct associations in Hong Kong compared to Ghent. Study site moderated the interaction between ST and MVPA on both weight outcomes, the interaction between education and ST on both weight outcomes and the interaction between the number of food outlets and ST on being overweight/obese. Conclusions The country-specific effects confirm the cultural dependency and complexity of the associations between PA, ST and weight outcomes. Future longitudinal international studies including older adults from multiple regions assessing PA, ST, weight outcomes and dietary intake should be encouraged. Such studies are needed to refine the recommendations regarding ST and PA in older adults in light of preventing overweight and obesity

Antibiotics Increase Gut Metabolism and Antioxidant Proteins and Decrease Acute Phase Response and Necrotizing Enterocolitis in Preterm Neonates

Background: The appropriate use of antibiotics for preterm infants, which are highly susceptible to develop necrotizing enterocolitis (NEC), is not clear. While antibiotic therapy is commonly used in neonates with NEC symptoms and sepsis, it remains unknown how antibiotics may affect the intestine and NEC sensitivity. We hypothesized that broad-spectrum antibiotics, given immediately after preterm birth, would reduce NEC sensitivity and support intestinal protective mechanisms. Methodology/Principal Findings: Preterm pigs were treated with antibiotics for 5 d (oral and systemic doses of gentamycin, ampicillin and metrodinazole; AB group) and compared with untreated pigs. Only the untreated pigs showed evidence of NEC lesions and reduced digestive function, as indicated by lowered villus height and activity of brush border enzymes. In addition, 53 intestinal and 22 plasma proteins differed in expression between AB and untreated pigs. AB treatment increased the abundance of intestinal proteins related to carbohydrate and protein metabolism, actin filaments, iron homeostasis and antioxidants. Further, heat shock proteins and the complement system were affected suggesting that all these proteins were involved in the colonization-dependent early onset of NEC. In plasma, acute phase proteins (haptoglobin, complement proteins) decreased, while albumin, cleaved C3, ficolin and transferrin increased. Conclusions/Significance: Depressed bacterial colonization following AB treatment increases mucosal integrity and reduces bacteria-associated inflammatory responses in preterm neonates. The plasma proteins C3, ficolin, and transferrin are potential biomarkers of the colonization-dependent NEC progression in preterm neonates. © 2012 Jiang et al.published_or_final_versio

Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering

Metallic liquid silicon at 1787K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of covalent bonding in liquid silicon and provide support for the occurrence of theoretically predicted liquid-liquid phase transition in supercooled liquid states. The population of covalent bond pairs in liquid silicon is estimated to be 17% via a maximally-localized Wannier function analysis. Compton scattering is shown to be a sensitive probe of bonding effects in the liquid state.Comment: 5pages, 3 postscript figure

Multiple Factorizations of Bivariate Linear Partial Differential Operators

We study the case when a bivariate Linear Partial Differential Operator (LPDO) of orders three or four has several different factorizations. We prove that a third-order bivariate LPDO has a first-order left and right factors such that their symbols are co-prime if and only if the operator has a factorization into three factors, the left one of which is exactly the initial left factor and the right one is exactly the initial right factor. We show that the condition that the symbols of the initial left and right factors are co-prime is essential, and that the analogous statement "as it is" is not true for LPDOs of order four. Then we consider completely reducible LPDOs, which are defined as an intersection of principal ideals. Such operators may also be required to have several different factorizations. Considering all possible cases, we ruled out some of them from the consideration due to the first result of the paper. The explicit formulae for the sufficient conditions for the complete reducibility of an LPDO were found also