Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments

The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information on solvent effects on the hydrogen-bonded interactions using water, chloroform, and n-heptane as representatives for a wide range in the dielectric constant. Solvent effects were investigated using both explicit and implicit solvation models. For the explicit description of the solvent, molecular dynamics and Monte Carlo simulations in the isothermal isobaric (NpT) ensemble combined with the free energy perturbation technique were performed to determine solvation free energies. Within the implicit solvation approach, the polarizable continuum model and the conductor-like screening model were applied. Combination of gas phase results with the results obtained from the different solvation models through an appropriate thermodynamic cycle allows estimation of complexation free energies, enthalpies, and the respective entropic contributions in solution. Owing to the strong solvation effects of water the cyclic acetic acid dimer is not stable in aqueous solution. In less polar solvents the double hydrogen bond structure of the acetic acid dimer remains stable. This finding is in agreement with previous theoretical and experimental results. A similar trend as for the acetic acid dimer is also observed for the acetamide complex. The methanol complex was found to be thermodynamically unstable in gas phase as well as in any of the three solvents. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2046-2055, 2010

MINNESORD : Att leva livet i livets sfärer Hans L. Zetterberg 1927–2014

Sociologisk Forsknings digitala arkiv

Anagramas do corpo, processos de repetição e representação da condição humana: um diálogo entre Hans Bellmer e Pina Bausch

La relation entre l`ignorance, l`apprentissage et de la création composent un décor provocant pour nous faire réfléchir sur l`éducation et la science. Pour éclaircir cette réflexion, nous démarrons sur les propositions de Ilya Prigogine (1986), pour qui l`art est une métaphore qui représente la science au XXe siècle, les idées d`Edgar Morin (2004), en soulignant la contribution fondamentale de l`art à l`état humain, et Maurice Merleau- Ponty (1980), qui crédite à l`art la possibilité d`un nouveau regard sur le monde, un regard sensible, esthétique. Ayant par référence la présence de ces arguments, nous réaffirmons la thèse de que l`art peut présenter des métaphores pour considérer la science, l`éducation et la condition humaine sur des bases complexes et transdisciplinaires. Nous nous concentrons sur des catégories particulières de la déformation et de la répétition. La première est considérée comme un désordre nécessaire au corps, à la science et à l`éducation, des lieux de métamorphose constante, d`après les principes de la complexité. La seconde est appréciée comme un opérateur sans lequel la variation, l`écart, le nouveau et l`invention ne peuvent pas émerger. Nos métaphores ressortent des travaux esthétiques de deux artistes de renom: Pina Bausch et Hans Bellmer, les délinquants qui certainement se rebellent contre la trivialité dans l`art et la vie. Ils exploitent des rêves, des démonstrations affectueuses impertinentes, esthétiques inaugurales, antiparadigmatiques et audacieuses. En un mot, ils incarnent ce qu`on appelle une pensée complexe. Nous comprenons que les deux artistes déclenchent des dispositifs qui dialoguent avec le manifeste de Merleau-Ponty lorsque l`on cherche dans l "aisthesis" la possibilité d`une production naturelle qui est en elle-même, créative. Ayant comme horizon cette puissance créatrice nous concentrons notre regard sur les anagrammes du corps proposés par Bellmer et sur la répétition exprimée par Pina Bausch. La déformation et la répétition sont des étapes embryonnaires de la création

Concepts for the reduction of industrial wastes

Includes bibliography

A estética da recepção contribuindo para o ensino de literatura-infantil: uma experiência com o conto A pequena vendedora de fósforos, de Hans Christian Andersen (1805-1875)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

O patinho feio e O rouxinol e o imperador da China, de Hans Christian Andersen: a literatura infantil em uma 4ª série do ensino fundamental em Presidente Prudente

Pós-graduação em Educação - FCT

Um percurso teórico-metodológico para leitura de “O isqueiro mágico” e “A rainha da neve”, de Hans Christian Andersen (1805-1875)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A criatividade na arte e na educação escolar: uma contribuição à pedagogia histórico-crítica à luz de Georg Lukács e Lev Vigotski

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A continuidade contemporânea do pensamento de Georg Simmel: a compreensão da dinâmica conflitiva e dos fluxos nos processos de individualização na primeira modernidade e suas consequências sócio-culturais na modernidade reflexiva de Ulrich Beck

This thesis attempts to comprehend, through the work of Georg Simmel and Ulrich Beck, two distinct phases of modernity through the concept of individualism and individualization processes arising therefrom. A substantial formulation of the concept that remits to the conceptual transposition unscathed from one reality to another is not the main focus of this study. This is about, in advance, two distinct realities, conceptual and comparative examination that aims to weave the points pertaining to echoes - internalized and modified according to the complexity of the historical premises - the thought of Simmel in theoretical perspective of Beck. The forms can be characterized as individualism according to the socio-philosophical mores of Simmel in the intention to understand the forms assumed by individualism in modern history, as well as the derived individualization processes sustained by individual law. Therewith, is intended to transpose the optical analysis of contemporary Ulrich Beck and reap, through conceptual analysis, the points that refer to the influence and continuity of thought of Georg Simmel

A influência de Georg Simmel no pensamento social de Ulrich Beck: pela compreensão do conflito no individualismo e nos processos de individualização

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

In vitro Metabolism of Grandisin, a Lignan with Anti-chagasic Activity

Tetrahydrofuran lignans represent a well-known group of phenolic compounds capable of acting as antiparasitic agents. In the search for new medicines for the treatment of Chagas disease, one promising compound is grandisin which has shown significant activity on trypomastigote forms of Trypanosoma cruzi. In this work, the in vitro metabolism of grandisin was studied in the pig cecum model and by biomimetic phase I reactions, aiming at an ensuing a preclinical pharmacokinetic investigation. Although grandisin exhibited no metabolization by the pig microbiota, one putative metabolite was formed in a biomimetic model using Jacobsen catalyst. The putative metabolite was tested against T. cruzi revealing loss of activity in comparison to grandisin.

Nationen och hans hustru : Feminism och nationalism i Israel med fokus på Miriam Kainys dramatik

The aim of this thesis is to elucidate the tension between feminism and nationalism in Israel and to investigate the ways by which such discursive currents mark the identities of Israeli women. The specific field of investigation is Israeli theatre, and the identities examined are dramatic characters created by the Israeli playwright Miriam Kainy. Also examined is the character of the playwright herself. Theatre is being observed as a specific field of society in which the position of women can be clarified. What kind of women characters the Israeli theatre produces is therefore a leading question for this study. Feminist theories, focusing on gender aspects of power relations, together with the postcolonial perspective, which considers power relations by focusing on ethnicity and geopolitical aspects, provide the theoretical tools. The social constructionist viewpoint is used since it provides an appropriate understanding of important notions for the thesis, such as nation and identity, considering them as constructions created by discourse. The discourses focused upon are the national v. the feminist discourse and theatre is viewed as a discourse mediator, which is why the dramatic text is the object of the analysis. The specific method of analysis is inspired by Norman Fairclough’s critical discourse analysis. The main part of the thesis consists of a discursive analysis of five women characters, constructed within a period of about five decades, namely between the 1950s and 1990s. Each one of these characters consists of an articulation which is considered representative of a specific time-relevant discursive struggle between the two discourses in question. One of the central assumptions of the thesis is that the Israeli national identity is thoroughly masculine. The identity problems it has been causing Israeli women since the time of the pioneers until today are clearly illuminated throughout the analysis. The conclusion emphasises that the subjectpositions being introduced by Israeli national discourse, namely the ways of being a New Jew, an Israeli, collide with those introduced by feminist discourse, i.e. ways of being an independent woman subject. Nevertheless, each and every character demonstrates creative ways of transforming the discourses by aiming at a hybrid formation.