Solvation Energy
Mostrando 1-12 de 85 artigos, teses e dissertações.
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1. Evaluation of degradation of furanic polyamides synthesized with different solvents
Abstract Aromatic polyamides have properties of industrial relevance. However, the industrial and technological advancement has followed the trend of sustainability by seeking renewable source materials. In this work, polyamides were synthetized using 2,5-furandicarboxylic acid with p-phenylene diamine, triphenyl phosphite and two solvents (NMP and DMAc). To
Polímeros. Publicado em: 27/06/2019
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2. ELUCIDAÇÃO DA QUIRALIDADE INDUZIDA NA MOLÉCULA DANSILGLICINA NA COMPLEXAÇÃO COM A PROTEÍNA ALBUMINA DO SORO HUMANO (HSA)
Human serum albumin (HSA) plays an important role in the transport of a wide variety of substances, including compounds with pharmacological properties. The dansylglycine (DanG) is a fluorescent amino acid derivative specific for the site II of HSA. This work aimed to elucidate the induction of chirality in the DanG due to its bonding to the HSA. Theoretical
Quím. Nova. Publicado em: 2019-02
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3. AVALIAÇÃO DO DESEMPENHO DE UMA FASE SENSORA DE POLIURETANO POR MEIO DA ENERGIA DE GIBBS DE SOLVATAÇÃO E ESPECTROSCOPIA DE INFRAVERMELHO PARA DETERMINAÇÃO DE TOLUENO EM ÁGUA
A novel sensing phase of polyurethane was predicted by quantum chemical calculations as capable of detecting toluene, with the experimental results revealing a limit of detection of 1.4 mg L-1 in the determination of toluene in water samples. The quantum chemical computational strategy was validated by assessing the impact of the polymer matrix sensing phase
Quím. Nova. Publicado em: 2018-04
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4. Liquid-liquid extraction equilibrium for pyruvic acid recovery: experimental data and modeling
ABSTRACT Physical extraction studies of pyruvic acid from dilute aqueous solutions (0.025 kmol·m-3 to 0.200 kmol·m-3) using several pure solvents (tri-n-butylphosphate (TBP), 1-decanol, 1-octanol, toluene, Methyl-isobutylketone (MIBK), and n-heptane) and their binary mixtures are reported in this work. All the batch extraction experiments were carried out
Braz. J. Chem. Eng.. Publicado em: 2017-07
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5. Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model
It is proposed a new expression for the β parameter in the regular solution theory, using the solvation free energy concept instead of the solubility parameter. This modified regular solution theory can be applied for any liquid mixture combined with any method for solvation free energy calculation. The new approach was tested in fifteen liquid mixtures
J. Braz. Chem. Soc.. Publicado em: 2015-08
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6. Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional
Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the cor
Quím. Nova. Publicado em: 2014
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7. Aplicação da técnica de elipsometria de emissão para caracterização de materiais luminescentes
In this work we demonstrated the potential of the emission ellipsometry in the scope of the Stokes theory for electromagnetic field to the photophysics study of luminescent materials, in addition we introduce a new methodology using an achromatic quarter-wave plate. Moreover, the use of linearly polarized light allowed "selectively" the study of various phot
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 07/02/2012
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8. Aplicação das relações lineares de energia livre de solvatação (LSER) ao estudo de sistemas interfaciais organizados / Application of linear solvation energy relationships (LSER) to the study of organized interfacial systems
Neste estudo foi caracterizado o processo de solubilização de solutos neutros em sistemas micelares compostos de surfactantes não iônicos da família de alcoóis secundários etoxilados com o mesmo grupo hidrofóbico e graus diferentes de etoxilação, variando de 5 a 30 subunidades de oxido de etileno. Para isso, foram utilizadas as Relações Lineares
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 27/10/2011
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9. Estudo químico-quântico de corantes catiônico e aniônicos para aplicação em terapia fotodinâmica / Quantum-chemical study of cationic and anionic dyes applied in photodynamic therapy / Estudo químico-quântico de corantes catiônico e aniônicos para aplicação em terapia fotodinâmica / Quantum-chemical study of cationic and anionic dyes applied in photodynamic therapy
The present work studies the dyes Methylene Blue, Toluidine Blue, Eosin Y, Erytrosin B, Fluorescein and Rose Bengal using quantum-chemical calculations, aiming to propose an appropriate Density Functional Theory-based methodology and to understand the mechanisms of action of those dyes in photodynamic therapy. Structures in singlet and triplet states were op
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 06/04/2011
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10. Solvatação em solventes puros e misturas binárias: fundamentos e aplicações / Solvation in pure solvents and binary mixtures: fundamentals and applications
Este trabalho visou compreensão da solvatação em solventes puros e misturas binárias, e aplicar as informações obtidas para analisar o efeito de solventes na síntese de líquido iônico, e na dependência das propriedades de filmes de acetatos de celulose, AC, sobre o grau de substituição do éster. Para a compreensão da solvatação utilizou-se co
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 18/03/2011
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11. Espectroscopia de alcalinos em Hélio líquido / Spectroscopy of Alkali in Liquid Helium
Alkali atoms are good probes for the understanding of liquid He properties. As such considerable experimental attention has been devoted to the analysis of the changes of line position and widths of the absorption spectra of alkali atoms in liquid He environment. On the theoretical side, several studies have used simplified models such as bubble and cluster
Publicado em: 2010
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12. Termodinâmica de sistemas fullerênicos em soluções / Thermodynamic systems fullerenic solutions
In this work, we present a computational study of the solvation process of the C60 fullerene and its hydroxylated derivate, the fullerenol C60(OH)24, in aqueous environment and organic solvents, using classical molecular dynamics simulations. Diverse sets of parameters to the Lennard-Jones interaction potential have been utilized in simulations of fullerenes
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 30/09/2009