Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl.

Relaxation times and transport processes of many glass-forming supercooled liquids exhibit a super-Arrhenius temperature dependence. We examine this phenomenon by computer simulation of the Lewis-Wahnström model for ortho-terphenyl. We propose a microscopic definition for a single-molecule cage-breaking transition and show that, when correlation behaviour is taken into account, these rearrangements are sufficient to reproduce the correct translational diffusion constants over an intermediate temperature range in the supercooled regime. We show that super-Arrhenius behaviour can be attributed to increasing negative correlation in particle movement at lower temperatures and relate this to the cage-breaking description. Finally, we sample the potential energy landscape of the model and show that it displays hierarchical ordering. Substructures in the landscape, which may correspond to metabasins, have boundaries defined by cage-breaking transitions. The cage-breaking formulation provides a direct link between the potential energy landscape and macroscopic diffusion behaviour.This work was supported by the University of Cambridge through a CHSS studentship to S.P.N., and by the European Research Council.This is the author accepted manuscript. The final version is available at http://dx.doi.org/10.1063/1.4954324

Effects of random pinning on the potential energy landscape of a supercooled liquid.

We use energy landscape methods to investigate the response of a supercooled liquid to random pinning. We classify the structural similarity of different energy minima using a measure of overlap. This analysis reveals a correspondence between distinct particle packings (which are characterised via the overlap) and funnels on the energy landscape (which are characterised via disconnectivity graphs). As the number of pinned particles is increased, we find a crossover from glassy behavior at low pinning to a structure-seeking landscape at high pinning, in which all thermally accessible minima are structurally similar. We discuss the consequences of these results for theories of randomly pinned liquids. We also investigate how the energy landscape depends on the fraction of pinned particles, including the degree of frustration and the evolution of distinct packings as the number of pinned particles is reduced.epsr

On the origin of the marine zinc–silicon correlation

The close linear correlation between the distributions of dissolved zinc (Zn) and silicon (Si) in seawater has puzzled chemical oceanographers since its discovery almost forty years ago, due to the apparent lack of a mechanism for coupling these two nutrient elements. Recent research has shown that such a correlation can be produced in an ocean model without any explicit coupling between Zn and Si, via the export of Zn-rich biogenic particles in the Southern Ocean, consistent with the observation of elevated Zn quotas in Southern Ocean diatoms. Here, we investigate the physical and biological mechanisms by which Southern Ocean uptake and export control the large-scale marine Zn distribution, using suites of sensitivity simulations in an ocean general circulation model (OGCM) and a box-model ensemble. These simulations focus on the sensitivity of the Zn distribution to the stoichiometry of Zn uptake relative to phosphate (PO4), drawing directly on observations in culture. Our analysis reveals that OGCM model variants that produce a well-defined step between relatively constant, high Zn:PO4 uptake ratios in the Southern Ocean and low Zn:PO4 ratios at lower latitudes fare best in reproducing the marine Zn–Si correlation at both the global and the regional Southern Ocean scale, suggesting the presence of distinct Zn-biogeochemical regimes in the high- and low-latitude oceans that may relate to differences in physiology, ecology or (micro-)nutrient status. Furthermore, a study of the systematics of both the box model and the OGCM reveals that regional Southern Ocean Zn uptake exerts control over the global Zn distribution via its modulation of the biogeochemical characteristics of the surface Southern Ocean. Specifically, model variants with elevated Southern Ocean Zn:PO4 uptake ratios produce near-complete Zn depletion in the Si-poor surface Subantarctic Zone, where upper-ocean water masses with key roles in the global oceanic circulation are formed. By setting the main preformed covariation trend within the ocean interior, the subduction of these Zn- and Si-poor water masses produces a close correlation between the Zn and Si distributions that is barely altered by their differential remineralisation during low-latitude cycling. We speculate that analogous processes in the high-latitude oceans may operate for other trace metal micronutrients as well, splitting the ocean into two fundamentally different biogeochemical, and thus biogeographic, regimes

Shotgun Mass Spectrometry Workflow Combining IEF and LC-MALDI-TOF/TOF

We present a high throughput shotgun mass spectrometry workflow using a bidimensional peptide fractionation procedure consisting of isoelectric focusing and RP-HPLC prior to mass spectrometric analysis, with the aim of optimizing peptide separation and protein identification. As part of the workflow we used the ‘Isotope-Coded Protein Labeling’ (ICPL) method for accurate relative quantitation of protein expression. Such workflow was successfully applied to a comparative proteome analysis of schizophrenia versus healthy control brain tissues and can be an alternative to proteome researches

Fatores associados a sintomas depressivos em estudantes do ensino médio de São Paulo, Brasil

OBJECTIVE: To assess factors associated with depression symptoms in high school students. METHODS: A cross-sectional study involving high school students was conducted in the city of São Paulo, Brazil, 2001. A total of 724 students aged 14-18 years answered questionnaires on life and health conditions. Another questionnaire was applied to working (44.8%) and unemployed (22.9%) students to collect information on working conditions. Factors associated to depressive disorders were analyzed using multiple logistic regression controlled for occupational status. RESULTS: Overall prevalence rate of depression was 7.5%. Rates according to gender were 39 (10.3%) in females and 15 (4.3%) in males. The multiple logistic regression analysis showed that factors associated with depressive disorders were: poor self-perception of health (OR=5.78), being female (OR = 2.45), and alcohol consumption (OR=2.35). CONCLUSIONS: The study results showed that sociodemographic, lifestyle and health variables were associated with symptoms of depression in this population. These ndings suggest that it is important to have mental health professionals available in high schools for early detection of mental conditions and student counseling.OBJETIVO: Investigar os fatores associados a sintomas depressivos em estudantes do ensino médio. MÉTODOS: Foi realizado estudo transversal com estudantes residentes no Município de São Paulo, Brasil, em 2001. O total de 724 estudantes com idades entre 14 e 18 anos preencheram questionários de condições de vida e saúde. Dentre eles, os estudantes trabalhadores (44,8%) e desempregados (22,9%) também responderam a um outro questionário de condições de trabalho. A regressão logística foi utilizada para determinar os fatores associados para apresentar distúrbios depressivos, utilizando-se a "situação ocupacional" para ajustar o modelo. RESULTADOS: A prevalência dos sintomas depressivos na população estudada foi de 7,5%; as taxas de acordo com o sexo foram de 39 (10,3%) e 15 (4,3%) nos adolescentes dos sexos feminino e masculino, respectivamente. A regressão logística mostrou que os fatores associados aos distúrbios depressivos são: baixo escore na auto-avaliação da saúde (OR=5,78), ser do sexo feminino (OR=2,45) e consumo de bebidas alcoólicas (OR=2,35). CONCLUSÕES: Os resultados mostraram que variáveis sociodemográficas, de estilo de vida e de saúde estavam associadas aos distúrbios depressivos. Esses achados sugerem a importância de que profissionais de saúde mental em escolas de ensino médio efetuem rastreio para reconhecer precocemente problemas mentais e fornecer aconselhamento aos estudantes.FAPESPCNP

E AGORA, BRECHT?

O objetivo deste artigo é analisar a intertextualidade entre a poesia de Bertold Brecht e Carlos Drummond de Andrade, sob a perspectiva da Segunda Guerra Mundial. A poesia alemã de Bertold Brecht ainda é pouco traduzida no Brasil. O autor tem vasta obra e inúmeros poemas reunidos no livro Die Gedichte von Bertold Brecht, onde retrata a dor, o sofrimento e o inconformismo declaradamente esquerdista perante o crescente nazismo na Alemanha no entre guerras. Já Drummond tem sua obra amplamente lida e apreciada. Os poemas que escolhi para esta análise são do livro A Rosa do Povo – publicado em 1945 – e considerado pela crítica como um dos mais poéticos e políticos. Busquei fundamentar a minha pesquisa em Hannah Arendt, John Willett, Erich Hobsbawm, Alfredo Bosi e Affonso Romano de Sant’Anna, entre outros.PALAVRAS CHAVE: Bertold Brecht. Carlos Drummond de Andrade. Segunda Guerra Mundial. Utopia. Abstract O objetivo deste artigo é analisar a intertextualidade entre a poesia de Bertold Brecht e Carlos Drummond de Andrade, sob a perspectiva da Segunda Guerra Mundial. A poesia alemã de Bertold Brecht ainda é pouco traduzida no Brasil. O autor tem vasta obra e inúmeros poemas reunidos no livro Die Gedichte von Bertold Brecht, onde retrata a dor, o sofrimento e o inconformismo declaradamente esquerdista perante o crescente nazismo na Alemanha no entre guerras. Já Drummond tem sua obra amplamente lida e apreciada. Os poemas que escolhi para esta análise são do livro A Rosa do Povo – publicado em 1945 – e considerado pela crítica como um dos mais poéticos e políticos. Busquei fundamentar a minha pesquisa em Hannah Arendt, John Willett, Erich Hobsbawm, Alfredo Bosi e Affonso Romano de Sant’Anna, entre outros.KEYWORDS: Bertold Brecht. Carlos Drummond de Andrade. Second World War. Utopia DOI: https://doi.org/10.47295/mren.v2i1.396

Diabetic ketoacidosis complicated by the use of ecstasy: a case report

<p>Abstract</p> <p>Introduction</p> <p>Ecstasy (3,4-methylenedioxymethamphetamin), a hallucinogenic amphetamine, is often used by young people, especially at 'raves'. This illicit drug can cause many metabolic changes and its use, when associated with prolonged exercise, may exacerbate ketoacidosis in type 1 diabetic patients.</p> <p>Case presentation</p> <p>This is a case of ketoacidosis complicated by the use of ecstasy in a 19-year-old insulin-dependent diabetic Caucasian woman.</p> <p>Conclusion</p> <p>The use of ecstasy may trigger diabetic ketoacidosis in patients with a preexisting metabolic disorder</p

Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems

The emergence of observable properties from the organisation of the underlying potential energy landscape is analysed, spanning a full range of complexity from self-organising to glassy and jammed systems. The examples include atomic and molecular clusters, a β-barrel protein, the GNNQQNY peptide dimer, and models of condensed matter that exhibit structural glass formation and jamming. We have considered measures based on several different properties, namely, the Shannon entropy, an equilibrium thermodynamic measure that uses a sample of local minima, and indices that require additional information about the connections between local minima in the form of transition states. A frustration index is defined that correlates directly with key properties that distinguish relaxation behaviour within this diverse set. The index uses the ratio of the energy barrier to the energy difference with reference to the global minimum. The contributions for each local minimum are weighted by the equilibrium occupation probabilities. Hence we obtain fundamental insight into the connections and distinctions between systems that cover the continuum from efficient structure-seekers to landscapes that exhibit broken ergodicity and rare event dynamics.We acknowledge the Engineering and Physical Sciences Research Council, UK (EPSRC) for funding under Programme Grant No. EP/I001352/1 and the European Research Council (ERC)