Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution-Air Interface

We present the results of ab initio molecular dynamics simulations of the solution-air interface of aqueous lithium bromide (LiBr). We find that, in agreement with the experimental data and previous simulation results with empirical polarizable force field models, Br- anions prefer to accumulate just below the first molecular water layer near the interface, whereas Li+ cations remain deeply buried several molecular layers from the interface, even at very high concentration. The separation of ions has a profound effect on the average orientation of water molecules in the vicinity of the interface. We also find that the hydration number of Li+ cations in the center of the slab Na-c,Na-Li+-H2O approximate to 4.7 +/- 0.3, regardless of the salt concentration. This estimate is consistent with the recent experimental neutron scattering data, confirming that results from nonpolarizable empirical models, which consistently predict tetrahedral coordination of Li+ to four solvent molecules, are incorrect. Consequently, disruption of the hydrogen bond network caused by Li+ may be overestimated in nonpolarizable empirical models. Overall, our results suggest that empirical models, in particular nonpolarizable models, may not capture all of the properties of the solution-air interface necessary to fully understand the interfacial chemistry.Peer reviewe

Seven exercises planned to stimulate the flow of ideas in creative composition

Thesis (Ed.M.)--Boston Universit

Wave function engineering in quantum dot-ring nanostructures

Modern nanotechnology allows producing, depending on application, various quantum nanostructures with the desired properties. These properties are strongly influenced by the confinement potential which can be modified, e.g., by electrical gating. In this paper we analyze a nanostructure composed of a quantum dot surrounded by a quantum ring. We show that depending on the details of the confining potential the electron wave functions can be located in different parts of the structure. Since the properties of such a nanostructure strongly depend on the distribution of the wave functions, varying the applied gate voltage one can easily control them. In particular, we illustrate the high controllability of the nanostructure by demonstrating how its coherent, optical, and conducting properties can be drastically changed by a small modification of the confining potential.Comment: 8 pages, 10 figures, 2 tables, revte

Influence of Pre-Training Predator Stress on the Expression of c-fos mRNA in the Hippocampus, Amygdala, and Striatum Following Long-Term Spatial Memory Retrieval

We have studied the influence of pre-training psychological stress on the expression of c-fos mRNA following long-term spatial memory retrieval. Rats were trained to learn the location of a hidden escape platform in the radial-arm water maze, and then their memory for the platform location was assessed 24 h later. Rat brains were extracted 30 min after the 24-h memory test trial for analysis of c-fos mRNA. Four groups were tested: (1) Rats given standard training (Standard); (2) Rats given cat exposure (Predator Stress) 30 min prior to training (Pre-Training Stress); (3) Rats given water exposure only (Water Yoked); and (4) Rats given no water exposure (Home Cage). The Standard trained group exhibited excellent 24 h memory which was accompanied by increased c-fos mRNA in the dorsal hippocampus and basolateral amygdala (BLA). The Water Yoked group exhibited no increase in c-fos mRNA in any brain region. Rats in the Pre-Training Stress group were classified into two subgroups: good and bad memory performers. Neither of the two Pre-Training Stress subgroups exhibited a significant change in c-fos mRNA expression in the dorsal hippocampus or BLA. Instead, stressed rats with good memory exhibited significantly greater c-fos mRNA expression in the dorsolateral striatum (DLS) compared to stressed rats with bad memory. This finding suggests that stressed rats with good memory used their DLS to generate a non-spatial (cue-based) strategy to learn and subsequently retrieve the memory of the platform location. Collectively, these findings provide evidence at a molecular level for the involvement of the hippocampus and BLA in the retrieval of spatial memory and contribute novel observations on the influence of pre-training stress in activating the DLS in response to long-term memory retrieval

A Proposed Master of Social Work Based in Indigenous Knowledges Program in Manitoba

This article focuses on an innovative proposed Master of Social Work based in Indigenous Knowledges program developed by an Indigenous Caucus within the Faculty of Social Work at the University of Manitoba in Canada. This culturally based program intends to ground students with a solid foundation in traditional Indigenous teachings and perspectives, and contemporary Indigenous philosophies, knowledges, concepts, critiques, and ways of being that stem from these traditions. The proposed Master of Social Work based in Indigenous Knowledges was developed as a lived program that builds community and social supports, and reclaims and re-energizes a sense of self, responsibility, self-sufficiency, self-determination, and self-government. The program’s aim is to deconstruct oppressive and colonialist structures and reconstruct, in a contemporary sense, what has been previously destroyed. An overview of the visions, objectives, program design, foundational themes and description of courses is provided, along with reflections on what teachings its development has provided

Coulombically Interacting Electrons in a One-dimensional Quantum Dot

The spectral properties of up to four interacting electrons confined within a quasi one--dimensional system of finite length are determined by numerical diagonalization including the spin degree of freedom. The ground state energy is investigated as a function of the electron number and of the system length. The limitations of a description in terms of a capacitance are demonstrated. The energetically lowest lying excitations are physically explained as vibrational and tunneling modes. The limits of a dilute, Wigner-type arrangement of the electrons, and a dense, more homogeneous charge distribution are discussed.Comment: 10 pages (excl. Figures), Figures added in POSTSCRIPT, LaTe

Road traffic noise is associated with increased cardiovascular morbidity and mortality and all-cause mortality in London.

AIMS: Road traffic noise has been associated with hypertension but evidence for the long-term effects on hospital admissions and mortality is limited. We examined the effects of long-term exposure to road traffic noise on hospital admissions and mortality in the general population. METHODS AND RESULTS: The study population consisted of 8.6 million inhabitants of London, one of Europe's largest cities. We assessed small-area-level associations of day- (7:00-22:59) and nighttime (23:00-06:59) road traffic noise with cardiovascular hospital admissions and all-cause and cardiovascular mortality in all adults (≥25 years) and elderly (≥75 years) through Poisson regression models. We adjusted models for age, sex, area-level socioeconomic deprivation, ethnicity, smoking, air pollution, and neighbourhood spatial structure. Median daytime exposure to road traffic noise was 55.6 dB. Daytime road traffic noise increased the risk of hospital admission for stroke with relative risk (RR) 1.05 [95% confidence interval (CI): 1.02-1.09] in adults, and 1.09 (95% CI: 1.04-1.14) in the elderly in areas >60 vs. 60 vs. <55 dB]. Positive but non-significant associations were seen with mortality for cardiovascular and ischaemic heart disease, and stroke. Results were similar for the elderly. CONCLUSIONS: Long-term exposure to road traffic noise was associated with small increased risks of all-cause mortality and cardiovascular mortality and morbidity in the general population, particularly for stroke in the elderly

Long-term traffic air and noise pollution in relation to mortality and hospital readmission among myocardial infarction survivors.

BACKGROUND: There is relatively little evidence of health effects of long-term exposure to traffic-related pollution in susceptible populations. We investigated whether long-term exposure to traffic air and noise pollution was associated with all-cause mortality or hospital readmission for myocardial infarction (MI) among survivors of hospital admission for MI. METHODS: Patients from the Myocardial Ischaemia National Audit Project database resident in Greater London (n = 1 8,138) were followed for death or readmission for MI. High spatially-resolved annual average air pollution (11 metrics of primary traffic, regional or urban background) derived from a dispersion model (resolution 20 m × 20 m) and road traffic noise for the years 2003-2010 were used to assign exposure at residence. Hazard ratios (HR, 95% confidence interval (CI)) were estimated using Cox proportional hazards models. RESULTS: Most air pollutants were positively associated with all-cause mortality alone and in combination with hospital readmission. The largest associations with mortality per interquartile range (IQR) increase of pollutant were observed for non-exhaust particulate matter (PM(10)) (HR = 1.05 (95% CI 1.00, 1.10), IQR = 1.1 μg/m(3)); oxidant gases (HR = 1.05 (95% CI 1.00, 1.09), IQR = 3.2 μg/m(3)); and the coarse fraction of PM (HR = 1.05 (95% CI 1.00, 1.10), IQR = 0.9 μg/m(3)). Adjustment for traffic noise only slightly attenuated these associations. The association for a 5 dB increase in road-traffic noise with mortality was HR = 1.02 (95% CI 0.99, 1.06) independent of air pollution. CONCLUSIONS: These data support a relationship of primary traffic and regional/urban background air pollution with poor prognosis among MI survivors. Although imprecise, traffic noise appeared to have a modest association with prognosis independent of air pollution

Fermi resonance-algebraic model for molecular vibrational spectra

A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for a bent molecule XY_2 and a molecule XY_3 is successfully applied to fit the recently observed vibrational spectrum of the water molecule and arsine (AsH_3), respectively, and results are compared with those of other models. Calculations show that algebraic approaches can be used as an effective method for describing molecular vibrations with small standard deviations

Workshop to identify critical windows of exposure for children's health: immune and respiratory systems work group summary.

Fetuses, infants, and juveniles (preadults) should not be considered simply "small adults" when it comes to toxicological risk. We present specific examples of developmental toxicants that are more toxic to children than to adults, focusing on effects on the immune and respiratory systems. We describe differences in both the pharmacokinetics of the developing immune and respiratory systems as well as changes in target organ sensitivities to toxicants. Differential windows of vulnerability during development are identified in the context of available animal models. We provide specific approaches to directly investigate differential windows of vulnerability. These approaches are based on fundamental developmental biology and the existence of discrete developmental processes within the immune and respiratory systems. The processes are likely to influence differential developmental susceptibility to toxicants, resulting in lifelong toxicological changes. We also provide a template for comparative research. Finally, we discuss the application of these data to risk assessment