Electrostatic Model
Mostrando 13-24 de 275 artigos, teses e dissertações.
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13. Interactions of chitosan/genipin hydrogels during drug delivery: a QSPR approach
A hydrogel comprised of chitosan crosslinked using the low-toxicity crosslinker genipin was prepared, and the absorption of glibenclamide by the hydrogel was investigated. Optimized structures and their molecular electrostatic potentials were calculated using the AM1 method, and the results were used to evaluate the molecular interactions between the three c
Quím. Nova. Publicado em: 2014
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14. Numerical verification and experimental validation of the FEM model of collecting electrodes in a dry electrostatic precipitator
The subject of the present work is the numerical verification and experimental validation of the FEM model which would enable us to analyse the vibrations of collecting electrodes. The effectiveness of electrostatic precipitators (ESP) depends on many factors. One of these factors is the efficiency of periodic cleaning of the collecting electrodes; thus the
Lat. Am. j. solids struct.. Publicado em: 2013-01
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15. SYSTEMATIC STUDY OF CRYSTAL FIELD PARAMETERS IN COMPLEX ION EU3 +. / ESTUDO SISTEMÁTICO DE PARÂMETROS DE CAMPO CRISTALINO EM COMPLEXOS DE ÍONS EU3+.
Neste trabalho foram utilizados e comparados dois modelos e um método, a fim de estipular a melhor maneira de descrever as propriedades espectroscópicas dos complexos contendo íons Ln3+, a saber, o modelo eletrostático de cargas pontuais (PCEM), o modelo de recobrimento simples (SOM) e o método dos vizinhos equivalentes (MENN). Foram previstos parâmetr
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 19/07/2012
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16. Nickel adsorption by variable charge soils: effect of pH and ionic strength
The effects of pH and ionic strength (I) on Ni adsorption in variable charge soils were evaluated by laboratory batch experiments. Experimental results fitted the Langmuir model. Maximum adsorption (Ads max) ranged from 260-2818 mg kg-1 (topsoil) to 532-1541 mg kg-1 (subsoil). Nickel affinity (K L) was higher in the subsoil samples (0.022-0.236 L kg-1) than
Brazilian Archives of Biology and Technology. Publicado em: 2011-02
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17. Efeito de solvente no espectro de absorção da 5-fluorouracil. Análise de diferentes procedimentos teóricos / Solvent Effect on the 5-fluorouracil absorption spectrum, Analysis od different theoretical procedures
A molécula 5-fluorouracil (5FU) é muito utilizada em tratamentos de câncer. Seu espectro de absorção é caracterizado por duas bandas de diferentes intensidades, as transições n-p* e p-p*, e seu estudo em diferentes solventes é de considerável importância para compreender a fotofísica do estado excitado. Este é o primeiro passo essencial para obt
Publicado em: 2011
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18. SÍNTESE E CARACTERIZAÇÃO DE HÍBRIDOS À BASE DE ALGINATO DE SÓDIO E ESCAMAS DE PEIXE PARA USO NA REMOÇÃO DE ESPÉCIES POLUENTES / SYNTHESIS AND CHARACTERIZATION OF HYBRIDS BASED SODIUM ALGINATE AND FISH SCALES FOR USE IN REMOVAL OF POLLUTANT SPECIES
With the purpose to develop environmentally appropriate materials, scales of the Piau fish and sodium alginate were used as precursor materials for the preparation of new ecomaterials which were used in the removal of the herbicide Paraquat and ions Co(II) and Cu(II). The hybrid material obtained from the reaction between the polysaccharide and scales was de
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 26/02/2010
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19. Eletrização de dielétricos: novas propostas para resolver velhos problemas
Electrostatic phenomena were discovered long ago but their interpretation according to well-established atomic-molecular theory is still lacking. As a result, electrostatic phenomena are often irreproducible and uncontrolled, causing serious practical problems. Highly reproducible recent experimental results on electrostatic charging from this and other labo
Química Nova. Publicado em: 2010
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20. Desenvolvimento de biossensores eletroquímicos, utilizando matriz polimérica modificada com biomoléculas, para o diagnóstico de câncer de próstata e hepatite C
The development of biologic sensors has become a wide activity in science seeking mainly health and environmental issues. The biosensor development in laboratory has been investigated by many researchers seeking sensitivity, specific, low cost and portable devices. The electrochemical techniques are used in the largest number of works due to the easiness in
Publicado em: 2010
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21. Microscopical study of nanometric particles adhesion / Estudo microscopico de adesão de particulas nanometricas
The adhesion of nanometric phases is a topic of increasing scientific interest due to its importance for the production and properties of new nanostructured materials. This study explores the following hypothesis: immiscible and wettable particles carrying charges with same signal can adhere provided that they are mixed in aqueous dispersion and dried out. T
Publicado em: 2009
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22. Metodologia AGOA: a modelagem de clusters de hidratação no complexo aziridina···ácido fluorídrico
We present a theoretical study of solvent effect on C2H5N···HF hydrogen-bonded complex through the application of the AGOA methodology. By using the TIP4P model to orientate the configuration of water molecules, the hydration clusters generated by AGOA were obtained through the analysis of the molecular electrostatic potential (MEP) of solute (C2H5N···
Química Nova. Publicado em: 2009
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23. Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum / Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009
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24. Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica / Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009