911 resultados para MOLECULAR-DYNAMICS SIMULATIONS


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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Pós-graduação em Biotecnologia - IQ

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Microemulsions of hexadecyltrimethylammonium bromide (HTAB)/n-butanol/hexadecane/water catalyze the intramolecular degradation of cephaclor. The rate increase is a sensitive function of the microemulsion volume fraction and salt concentration. The effects of microemulsions, analyzed quantitatively using a pseudophase ion-exchange model, assumed that the extent of ion dissociation from the microemulsions varies with volume fraction. Comparison of micellar and microemulsion effects on the same reaction shows that microemulsions are less effective catalysts. Acceleration decreased significantly by increasing the relative proportion of n-butanol ratio in microemulsions and by addition of n-butanol in HTAB micelles. Comparison of the activation parameters of the reaction in aqueous solution, microemulsions, and micelles suggests that catalysis by both aggregates is driven mainly by entropic contributions.

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The conditions under which cosmologies driven by time-varying cosmological terms can be described by a scalar field coupled to a perfect fluid are discussed. An algorithm to reconstruct potentials dynamically and thermodynamically analogous to given phenomenological λ models is presented. As a working example, the deflationary cosmology which evolves from a pure de Sitter vacuum state to a slightly modified Friedmann-Robertson-Walker cosmology is considered. It is found that this is an example of nonsingular warm inflation with an asymptotic exponential potential. Differences with respect to other scalar field descriptions of decaying vacuum cosmologies are addressed and possible extensions are indicated.

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Pós-graduação em Física - IGCE

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Pós-graduação em Física - IGCE

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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