900 resultados para inter-granule bonds


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Resumen basado en el de la publicaci??n

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Resumen basado en el de la publicaci??n

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The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system

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Un pont de dihidrogen (dihydrogen bond,DHB) és un tipus de pont d'hidrogen atípic que s'estableix entre un hidrur metàl·lic i un donador de protons com un grup OH o NH. Els ponts de dihidrogen són claus en les característiques geomètriques i altres propietats de compostos que en presenten tan de molècules petites com el dímer de NH3BH3, com d'estructures superiors més complicades com complexes metàl·lics o sòlids. Poden ser útils aplicats a certes molècules o síntesis moleculars per a obtenir nous materials amb propietats o característiques fetes a mida. El treball d'aquesta tesi està orientat a millorar la comprensió dels ponts de dihidrogen, aprofundint en certs aspectes de la seva naturalesa atòmica/molecular utilitzant mètodes teòrics basats en la química física quàntica.

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O objectivo deste estudo é considerar a possibilidade e exigências de um diálogo e de uma espiritualidade inter e trans-religiosos a partir das propostas de Sua Santidade o Dalai Lama e Agostinho da Silva.

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O tema deste trabalho é a (in)disciplina em contexto de sala de aula, colocando - se o enfoque nas representações alunos do 3º ciclo, pais e professores sobre esta problemática e as suas perceções sobre o tipo de ocorrências e causas. Este estudo de caso procura um entendimento da indisciplina, reconhecendo-se a existência de uma miríade de fatores subjacentes a este conceito, cruzando diferentes olhares da psicologia, sociologia e pedagogia. O conceito de indisciplina é definido com referência ao conceito de disciplina traduzindo um comportamento disruptivo que emerge na relação pedagógica. A construção da relação interpessoal entre professor/aluno e a gestão do comportamento dos alunos assegura a manutenção de um clima que permite a efetividade do processo ensino – aprendizagem. Realiza-se uma abordagem numa perspetiva conceptual, procurando-se o conhecimento e natureza do conceito, a identificação das causas centrados no aluno desde as suas características psicológicas, sócio – económicas, de contexto familiar e culturais, as causas centradas no professor e na organização escolar, bem como as causas sociais que influenciam a ocorrência de (in)disciplina. Explanam-se formas de gestão e resolução de comportamentos disruptivos, atendendo a diferentes e possíveis abordagens. Efetua-se, numa perspetiva empírica, na tentativa de compreender o impacto da interação pedagógica na ocorrência de atos disruptivos, a análise e interpretação de dados obtidos por triangulação de métodos, a partir de uma população de alunos de 3ºciclo, professores e pais, permitindo uma reflexão e confrontação sobre as representações destes atores e as realidades observadas.

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This paper discusses a study undertaken to test various speech discrimination tests.

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A family of 16 isomolecular salts (3-XpyH)(2)[MX'(4)] (3-XpyH=3-halopyridinium; M=Co, Zn; X=(F), Cl, Br, (I); X'=Cl, Br, I) each containing rigid organic cations and tetrahedral halometallate anions has been prepared and characterized by X-ray single crystal and/or powder diffraction. Their crystal structures reflect the competition and cooperation between non-covalent interactions: N-H center dot center dot center dot X'-M hydrogen bonds, C-X center dot center dot center dot X'-M halogen bonds and pi-pi stacking. The latter are essentially unchanged in strength across the series, but both halogen bonds and hydrogen bonds are modified in strength upon changing the halogens involved. Changing the organic halogen (X) from F to I strengthens the C-X center dot center dot center dot X'-M halogen bonds, whereas an analogous change of the inorganic halogen (X') weakens both halogen bonds and N-H center dot center dot center dot X'-M hydrogen bonds. By so tuning the strength of the putative halogen bonds from repulsive to weak to moderately strong attractive interactions, the hierarchy of the interactions has been modified rationally leading to systematic changes in crystal packing. Three classes of crystal structure are obtained. In type A (C-F center dot center dot center dot X'-M) halogen bonds are absent. The structure is directed by N-H center dot center dot center dot X'-M hydrogen bonds and pi-stacking interactions. In type B structures, involving small organic halogens (X) and large inorganic halogens (X'), long (weak) C-X center dot center dot center dot X'-M interactions are observed with type I halogen-halogen interaction geometries (C-X center dot center dot center dot X' approximate to X center dot center dot center dot X'-M approximate to 155 degrees), but hydrogen bonds still dominate. Thus, minor but quite significant perturbations from the type A structure arise. In type C, involving larger organic halogens (X) and smaller inorganic halogens (X'), stronger halogen bonds are formed with a type II halogen-halogen interaction geometry (C-X center dot center dot center dot X' approximate to 180 degrees; X center dot center dot center dot X'-M approximate to 110 degrees) that is electrostatically attractive. The halogen bonds play a major role alongside hydrogen bonds in directing the type C structures, which as a result are quite different from type A and B.

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Financial Protection in the UK Building Industry provides comprehensive treatment of a complex aspect of construction management which is increasingly important in modern construction contracts. The term 'Financial Protection' refers to refers to the various mechanisms by which funds are made available to ensure the due performance of a partys contractual obligations. This book is based on material written for a research project funded by the Reading Construction Forum. Financial Protection in the UK Building Industry looks at the legal and economic background to the problem of providing financial protection to clients to guard against poor performance and or the insolvency of contractors, consultants and sub-contractors. The inclusion of practical guidance notes and summaries makes this a valuable guide for the construction professional as well as for the researcher. * provides in-depth analysis of financial protection measures * explores the ways in which financial protection can increase efficiency in the industry * financial protection in construction is beset with problems - this book points toward practical solutions

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We explore the role of crystallinity and inter- or intramolecular forces in chitosan for its solubility in water and demonstrate the expansion of its solubility to a wider pH range. Due to its semicrystalline nature, derived mainly from inter- and intramolecular hydrogen bonds, chitosan is water-soluble only at pH < 6. In acidic conditions, its amino groups can be partially protonated resulting in repulsion between positively charged macrochains, thereby allowing diffusion of water molecules and subsequent solvation of macromolecules. We show that chemical disruption of chitosan crystallinity by partial re-acetylation or physical disruption caused by the addition of urea and guanidine hydrochloride broadens the pH-solubility range for this biopolymer.