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Estudos teóricos dos efeitos de solvente no espectro eletrônico de absorção da molécula óxido mesitil; Theoretical studies of soluent effects in the eletronic absorption spectrum of mesityil oxide molecule

Damasceno, Marcus Vinicius Araujo
Fonte: Biblioteca Digitais de Teses e Dissertações da USP Publicador: Biblioteca Digitais de Teses e Dissertações da USP
Tipo: Dissertação de Mestrado Formato: application/pdf
Publicado em 08/12/2009 PT
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Efeitos de solventes tem sido um tema de grande interesse científco. Em particular, o estudo dos efeitos de solventes no espectro eletrônico de absorção tem sua própria motivação e complexidade. Neste trabalho, nós estudamos os efeitos da solução aquosa na estabilidade conformacional e no espectro eletrônico de absorção da molécula Óxido Mesitil (OM). Essa molécula pertence a família das cetonas ,-insaturadas e, semelhantemente aos outros membros da família, ela apresenta transições eletrônicas sensíveis ao solvente. Inicialmente, estudamos os isômeros syn e anti do OM isoladamente usando cálculos quânticos para determinar a energia livre relativa, a barreira de rotação, os momentos de dipolo e as transições eletrônicas de absorção. Nosso melhor resultado mostra que o isômero syn do OM é a conformação mais estável, por cerca de 1.3 kcal/- mol calculado com nível MP2/aug-cc-pVDZ. Com o mesmo nível de cálculo, obtivemos os momentos de dipolo de 2.80 e 3.97 D para os isômeros syn e anti respectivamente, que estão em boa concordância com os valores experimentais de 2.8 e 3.7 D. Para o espectro eletrônico de absorção, analisamos a banda mais intensa, -*, com diferentes funcionais de densidade e funções base. Obtivemos o comprimento de transição de 229 nm calculado com nível TD-B3LYP/6-311++G** para o isômero syn em muito boa concordância com o valor experimental de 231 nm medido em solução de iso-octano (solvente de baixa polaridade). Para realizar os estudos em solução...

Absorção de dióxido de carbono em soluções aquosas de aminas em uma coluna de parede molhada com promotor de película.; Carbon dioxide absorption in amines aqueous solutions in a wetted wall column with film promoter.

Rodriguez Flores, Henry Alexander
Fonte: Biblioteca Digitais de Teses e Dissertações da USP Publicador: Biblioteca Digitais de Teses e Dissertações da USP
Tipo: Dissertação de Mestrado Formato: application/pdf
Publicado em 11/03/2011 PT
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O processo de absorção do CO2 em soluções aquosas de alcanolaminas foi estudado em uma coluna de parede molhada empregando-se uma tela metálica, de 28 mesh, como promotor de película e operando em contracorrente. As alcanolaminas testadas nos diferentes experimentos foram: monoetanolamina (MEA), 2-amino-2-metil-1-propanol (AMP) e piperazina (PZ). Os experimentos de absorção foram realizados nas soluções aquosas individuais da MEA e AMP; e, nas misturas MEA:AMP e AMP:PZ; visando avaliar a velocidade de absorção do CO2 em diferentes vazões do líquido, a saber: 3.10-7, 6.10-7 e 10.10-7 m3/s. O presente sistema de absorção foi caracterizado através da determinação dos principais parâmetros de transferência de massa: área interfacial efetiva, coeficiente de transferência individual da fase gasosa e o coeficiente volumétrico global médio de transferência de massa. Determinou-se a área interfacial efetiva da coluna, por meio da absorção do CO2 diluído em ar em uma solução aquosa de NaOH, para as diferentes vazões de líquido, sendo os resultados obtidos igual a 106, 126 e 144 m2/m3, respectivamente. O coeficiente volumétrico de transferência de massa da fase gasosa foi determinado por meio da absorção de SO2 diluído em ar em uma solução aquosa de NaOH. Os resultados experimentais mostram que o coeficiente volumétrico individual de transferência de massa e a área interfacial são função da vazão do líquido. As velocidades de absorção do CO2 diluído em ar...

Remoção de cromo de solução aquosa utilizando rocha sedimentar contendo zeolita; Chromium removal from aqueous soolution using zeolite bearing sedimentary rock

Sandra Maria Dal Bosco
Fonte: Biblioteca Digital da Unicamp Publicador: Biblioteca Digital da Unicamp
Tipo: Dissertação de Mestrado Formato: application/pdf
Publicado em 24/08/2007 PT
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Além do enriquecimento de metais pesados em águas subterrâneas devido aos processos biogeoquímicos que ocorrem na natureza, as atividades industriais, agrícolas e outras têm contribuído para um aumento significativo nas concentrações de íons metálicos em águas, representando importantes fontes de contaminação dos corpos aquáticos e provocando preocupações principalmente quando se considera que tais íons podem ser disseminados via cadeia alimentar. O cromo, objeto deste estudo, é um dos metais potencialmente tóxicos encontrados em água subterrânea. Em águas naturais, o cromo pode ocorrer nas formas químicas Cr(III) e Cr(VI), estáveis em meio aeróbio. A ingestão de águas contaminadas com Cr(VI) pode causar vários danos à saúde como dermatite alérgica, ulcerações na pele, perfurações do septo nasal e câncer. Embora o Cr(III) seja reconhecido como menos móvel e menos tóxico que o Cr(VI), vários processos podem induzir o intercâmbio entre as espécies Cr(VI) e Cr(III) revelando a importância de prevenir concentrações excessivas de cromo em água. Neste trabalho, foi avaliado o comportamento de um arenito contendo zeólita, proveniente da Formação Corda, Bacia do Parnaíba, como trocador catiônico...

Comparative study of amine solutions used in CO2 absorption/desorption cycles

Santos, Samuel Pereira dos
Fonte: Instituto Politécnico de Lisboa Publicador: Instituto Politécnico de Lisboa
Tipo: Dissertação de Mestrado
Publicado em /09/2013 ENG
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The increasing concerns about climate change and global warming has increase the interest in reducing the emissions of greenhouse gases (GHG), mainly CO2. Thus, the chemical absorption of carbon dioxide by aqueous amine solutions has been investigated over the last decades. The studies were performed in two distinct stages. The first one was the preliminary trials. In these trials, the absorption of carbon dioxide and the solvent regeneration/release of carbon dioxide were performed. The second one consisted on the performance of carbon dioxide absorption in a pilot unit, with the aqueous amine solutions that showed the best results in the preliminary trials and the amine solutions that were to be tested in the previous work. In the carbon dioxide absorption tests performed in the preliminary trials,the goal was to study the energy efficiency of each tested amine solution, i.e., at which temperature the solutions would start releasing the absorbed CO2. The following aqueous amine solutions with a concentration of 20 % by weight wer etested: isopropylamine, diisopropylamine, diethylamine, bis(2 -ethylhexyl)amine, dimethylethanolamine (DMEA) and triethylamine. The isopropylamine aqueous solutions was not prepared...

The decomposition of peroxynitrite to nitroxyl anion (NO−) and singlet oxygen in aqueous solution

Khan, Ahsan Ullah; Kovacic, Dianne; Kolbanovskiy, Alexander; Desai, Mehul; Frenkel, Krystyna; Geacintov, Nicholas E.
Fonte: The National Academy of Sciences Publicador: The National Academy of Sciences
Tipo: Artigo de Revista Científica
EN
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The mechanism of decomposition of peroxynitrite (OONO−) in aqueous sodium phosphate buffer solution at neutral pH was investigated. The OONO− was synthesized by directly reacting nitric oxide with superoxide anion at pH 13. The hypothesis was explored that OONO−, after protonation at pH 7.0 to HOONO, decomposes into 1O2 and HNO according to a spin-conserved unimolecular mechanism. Small aliquots of the concentrated alkaline OONO− solution were added to a buffer solution (final pH 7.0–7.2), and the formation of 1O2 and NO− in high yields was observed. The 1O2 generated was trapped as the transannular peroxide (DPAO2) of 9,10-diphenylanthracene (DPA) dissolved in carbon tetrachloride. The nitroxyl anion (NO−) formed from HNO (pKa 4.5) was trapped as nitrosylhemoglobin (HbNO) in an aqueous methemoglobin (MetHb) solution. In the presence of 25 mM sodium bicarbonate, which is known to accelerate the rate of decomposition of OONO−, the amount of singlet oxygen trapped was reduced by a factor of ≈2 whereas the yield of trapping of NO− by methemoglobin remained unaffected. Because NO3− is known to be the ultimate decomposition product of OONO−, these results suggest that the nitrate anion is not formed by a direct isomerization of OONO−...

Structure of A-DNA in solution.

Charney, E; Chen, H H
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
Publicado em /03/1987 EN
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The structure of DNA in aqueous trifluoroethanol solutions containing more than 70% (vol/vol) trifluoroethanol, where it has been proposed to have the A-conformation, has been studied by the technique of electric linear dichroism. The data demonstrate that both linear phi X174 DNA [5386 base pairs (bp) long] and a 172-bp fragment of sea urchin 5S RNA gene are in the double-helical A-form in the alcoholic solution and that two of the important structural parameters, the base tilt and the base-pair translation along the helical axis, are the same as in the A-form structure of crystalline double-helical d(GGTATACC). Despite its molecular length, the limiting reduced dichroism (-1.41) of the phi X174 DNA in low-salt aqueous solution is near the theoretical limit (-1.50) for DNA with base planes perpendicular to the helical axis. Transformation of this DNA and also of the 172-bp fragment to the A-structure in alcohol solutions reduces the experimental value of the dichroism to about -1.04, which agrees almost exactly with the value of -1.03 calculated for the A-form crystal. The base-pair translation along the helical axis was determined from relaxation of the DNA dichroism when the electric field is turned off. The 172-bp fragment is found to have a base-pair translation of only 2.6 A in the A-structure and is thus the same as in A-DNA fibers and in the A-form oligomers crystals. We conclude from the coincidence of the base-pair translation and the apparent values of the base tilt that the A structures are identical or nearly so in the solution and solid states. Comparison of the phi X174 data with data on smaller DNA fragments and with the data on the 172-bp sea urchin gene fragment unambiguously confirms that...

Comparison of the solution and crystal conformations of (G + C)-rich fragments of DNA.

Vorlícková, M; Subirana, J A; Chládková, J; Tejralová, I; Huynh-Dinh, T; Arnold, L; Kypr, J
Fonte: PubMed Publicador: PubMed
Tipo: Artigo de Revista Científica
Publicado em /09/1996 EN
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DNA fragments crystallize in an unpredictable manner, and relationships between their crystal and solution conformations still are not known. We have studied, using circular dichroism spectroscopy, solution conformations of (G + C)-rich DNA fragments, the crystal structures of which were solved in the laboratory of one of the present authors. In aqueous trifluorethanol (TFE) solutions, all of the examined oligonucleotides adopted the same type of double helix as in the crystal. Specifically, the dodecamer d(CCCCCGCGGGGG) crystalized as A-DNA and isomerized into A-DNA at high TFE concentrations. On the other hand, the hexamer d(CCGCGG) crystallized in Z-form containing tilted base pairs, and high TFE concentrations cooperatively transformed it into the same Z-form as adopted by the RNA hexamer r(CGCGCG), although d(CCGCGG) could isomerize into Z-DNA in the NaCl + NiCl2) aqueous solution. The fragments crystallizing as B-DNA remained B-DNA, regardless of the solution conditions, unless they denatured or aggregated. Effects on the oligonucleotide conformation of 2-methyl-2,4-pentanediol and other crystallization agents were also studied. 2-Methyl-2,4-pentanediol induced the same conformational transitions as TFE but, in addition, caused an oligonucleotide condensation that was also promoted by the other crystallization agents. The present results indicate that the crystal double helices of DNA are stable in aqueous TFE rather than aqueous solution.

Relation Between the Adsorbed Quantity and the Immersion Enthalpy in Catechol Aqueous Solutions on Activated Carbons

Moreno-Piraján, Juan Carlos; Blanco, Diego; Giraldo, Liliana
Fonte: Molecular Diversity Preservation International (MDPI) Publicador: Molecular Diversity Preservation International (MDPI)
Tipo: Artigo de Revista Científica
Publicado em 22/12/2011 EN
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An activated carbon, CarbochemTM—PS230, was modified by chemical and thermal treatment in flow of H2, in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-solution is characterized by adsorption isotherms analysis, at 298 K and pH 7, 9 and 11 in order to evaluate the adsorption value above and below that of the catechol pKa. The adsorption capacity of carbons increases when the solution pH decreases. The retained amount increases slightly in the reduced carbon to maximum adsorption pH and diminishes in the oxidized carbon. Similar conclusions are obtained from the immersion enthalpies, whose values increase with the solute quantity retained. In granular activated carbon (CAG), the immersion enthalpies obtained are between 21.5 and 45.7 J·g−1 for catechol aqueous solutions in a range of 20 at 1500 mg·L−1.

Intermediates in the cation reactions in solution probed by an in situ surface enhanced Raman scattering method

Tan, Chih-Shan; Chen, Hung-Ying; Chen, Hsueh-Szu; Gwo, Shangjr; Chen, Lih-Juann
Fonte: Nature Publishing Group Publicador: Nature Publishing Group
Tipo: Artigo de Revista Científica
Publicado em 03/09/2015 EN
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For chemical reactions in liquid state, such as catalysis, understanding of dynamical changes is conducive to practical applications. Solvation of copper salts in aqueous solution has implications for life, the environment, and industry. In an ongoing research, the question arises that why the color of aqueous CuCl2 solution changes with solution concentration? In this work, we have developed a convenient and efficient in situ surface enhanced Raman scattering technique to probe the presence of many intermediates, some of them are responsible for color change, in crystallization of aqueous copper chloride solution. The versatility of the novel technique was confirmed in the identification of five intermediates states in the transition from CdS to MoS2 nanowires in solution. The facile in situ method is expected to be widely applicable in probing intermediate states in a variety of chemical reactions in solution.

Propriétés supramoléculaires des cations diimidazolium disubstitués : des complexes d’inclusion en solution aux interactions à l’état cristallin et cristal liquide

Noujeim, Nadim
Fonte: Université de Montréal Publicador: Université de Montréal
Tipo: Thèse ou Mémoire numérique / Electronic Thesis or Dissertation
FR
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Les sels d’imidazolium ont un rôle important dans certaines protéines et acides nucléiques et ont été utilisés à de nombreuses reprises dans des assemblages supramoléculaires en raison de leurs propriétés uniques. Les sels de diimidazolium dérivés sont toutefois moins connus. Ils ont pour l’instant uniquement été utilisés comme des précurseurs de carbènes N-hétérocycliques. Ils sont donc à la base de plusieurs catalyseurs utilisés pour des réactions de couplage croisés mais leurs propriétés sont toutefois méconnues dans le cadre de la chimie supramoléculaire. Cette classe de composés a nottament attiré notre attention en raison de la facilité de modification de leurs propriétés physico-chimiques par modification de leur structure chimique. L’objectif général des travaux présentés dans cette thèse est l’étude des propriétés supramoléculaires des sels de diimidazolium disubstitués en solution (aqueuse ou organique), ainsi qu’en phase solide ou cristal-liquide. L’influence de l’espaceur entre les deux noyaux imidazolium ainsi que l’influence des substituants latéraux et des contre-ions a été étudiée. Dans un premier temps, les propriétés de complexation des sels de diimidazolium à des macrocycles sont étudiées. Les sels bromure sont étudiés en solution aqueuse avec plusieurs cyclodextrines et le cucurbit[7]uril...

The solution structures and activity of caerin 1.1 and caerin 1.4 in aqueous trifluoroethanol and dodecylphosphocholine micelles

Wegener, K.; Carver, J.; Bowie, J.
Fonte: John Wiley & Sons Inc Publicador: John Wiley & Sons Inc
Tipo: Artigo de Revista Científica
Publicado em //2003 EN
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376.509%
The caerin 1 peptides are among the most powerful of the broad-spectrum antibiotic amphibian peptides. Caerin 1.1 has previously been shown to form an amphipathic helix-bend-helix structure in aqueous trifluoroethanol (H. Wong, J. H. Bowie, and J. A. Carver European Journal Biochemistry, 1997, Vol. 247, pp. 545-557) and structure-activity relationship studies indicate that both helices are required for activity, as well as flexibility in the bend region connecting the two. The structure of caerin 1.1 in dodecylphosphocholine micelles was investigated and shown to be very similar to that determined in aqueous trifluoroethanol. Caerin 1.4, which is identical to caerin 1.1, but with serine residues replacing Val5 and Gly7, is less active than caerin 1.1 against most bacterial species but has improved activity against Escherichia coli and Micrococcus luteus. The solution NMR structure of caerin 1.4 was determined in both aqueous trifluoroethanol and dodecylphosphocholine micelles, and was shown to be similar to caerin 1.1. It was concluded that differences in the hydrophobicity and hydrophilic angle of the first helix are probably responsible for the different spectra of antibacterial activity. The similarity of the structures calculated in aqueous trifluoroethanol and dodecylphosphocholine micelles suggests that...

Effect of Temperature on Salt-Salt Aqueous Biphasic Systems: Manifestations of Upper Critical Solution Temperature

Dilip, Meghna; Bridges, Nicholas J.; Rodriguez, Hector; Pereira, Jorge F. B.; Rogers, Robin D.
Fonte: Springer Publicador: Springer
Tipo: Artigo de Revista Científica Formato: 454-468
ENG
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Water-miscible ionic liquids (ILs) may be salted out using kosmotropic salts such as potassium phosphate (K3PO4) to form salt-salt aqueous biphasic systems (ABS). The effect of temperature on these systems has been studied using phase diagrams and it is observed that the degree of binodal shift decreases (requiring lower IL and kosmotropic salt concentrations) with the increase of temperature following the trend [C(4)mim]Cl > [C(4)py]Cl > [C(4)mmim] Cl > [N-4444]Cl. This trend can be correlated with the decreasing hydrogen bonding abilities of each salt. The phase behavior was also interpreted on the basis of critical solution temperature behavior of pure aqueous ionic liquid solutions. Additionally, the distribution of alcohols in these systems was studied as a function of temperature and it was found that the distribution ratios did not change with changes in temperature. The Gibbs energy of transfer of a methylene group in these systems and correlation to tie-line length was also determined. It was concluded that while the miscibility of alcohols increases in the ILs with increasing temperature, phase divergence in the aqueous biphasic system decreases, and thus these competing forces tend to cancel each other out for small polar molecules. A comparison is provided for the response to temperature in the currently studied salt-salt systems and analogous ABS formed by the addition of hydrophilic polymers to kosmotropic salts (polymer-salt) or other polymers (polymer-polymer).

Effect of polysaccharide addition on the foaming properties of egg white protein in aqueous and high sugar contente systems = Efeito da adição de polissacarídeos nas propriedades espumantes de proteínas da clara de ovo em sistemas aquoso e com alto teor de açúcares; Efeito da adição de polissacarídeos nas propriedades espumantes de proteínas da clara de ovo em sistemas aquoso e com alto teor de açúcares

Mitie Sônia Sadahira
Fonte: Biblioteca Digital da Unicamp Publicador: Biblioteca Digital da Unicamp
Tipo: Tese de Doutorado Formato: application/pdf
Publicado em 28/08/2014 PT
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Nos confeitos aerados (marshmallow e nougat), a espuma é produzida pela aeração de xaropes de açúcares, estabilizada por proteínas tais como proteínas da clara de ovo (PCO). A pectina, polissacarídeo aniônico, pode formar complexos eletrostáticos com proteína em pH abaixo do ponto isoelétrico da proteína. A hidroxipropilmetilcelulose (HPMC) é um polissacarídeo neutro com propriedades emulsificantes. O trabalho visou estudar as propriedades espumantes (capacidade de aeração e estabilidade da espuma) da PCO na presença destes polissacarídeos em solução aquosa e sistema modelo de açúcares. Na primeira etapa, foram avaliados os efeitos das interações PCO/polissacarídeo nas propriedades espumantes em solução aquosa. Os efeitos da concentração de biopolímeros (2,0-4,0% p/p), proporção PCO:pectina (15:1-55:1) e temperatura (70-80 °C) nas propriedades espumantes no pH 3,0 foram avaliados, utilizando delineamento composto central. Na proporção PCO:pectina 15:1, os complexos eram próximos da eletroneutralidade e com tamanho médio de 95,91+ ou - 8,19 µm, conduzindo para maior estabilidade da espuma quanto à desproporção. Na proporção 55:1, os complexos não eram eletricamente neutros e com tamanho médio de 45...

Análise da viabilidade econômica da purificação da bromelina das folhas de curauá em sistema bifásico aquoso PEG/Fosfato; Economic viability of bromelain purification from curaua using an aqueous two phase system PEG/phosphate

Dalva Sbruzzi
Fonte: Biblioteca Digital da Unicamp Publicador: Biblioteca Digital da Unicamp
Tipo: Dissertação de Mestrado Formato: application/pdf
Publicado em 07/06/2010 PT
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O curauá (Ananas Erectifolius L.B. Smith), espécie vegetal de porte herbáceo, é uma monocotiledônea pertencente à família Bromeliaceae, nativa da região norte do Brasil, especialmente da Amazônia, de onde pode ser extraída a bromelina. Essa faz parte de um grupo de enzimas proteolíticas, usadas na indústria alimentícia e como medicamento, pois oferece amplo espectro de eficácias terapêuticas: antiedemas, anti-inflamatórias, antitrombóticas e atividades fibrinolíticas. O desenvolvimento de novos processos de extração e purificação de proteínas é muito importante, uma vez que essa é uma etapa limitante na produção de bioprodutos. Sistemas de duas fases aquosas são amplamente utilizados para a separação e purificação de biomoléculas. As vantagens da extração em duas fases aquosas, em comparação com outros métodos de purificação, são o elevado rendimento, a faixa de trabalho próxima do equilíbrio, a fácil ampliação de escala e o uso em processos contínuos. Esta pesquisa propõe a caracterização da bromelina do curauá e a sua purificação por extração líquido-líquido em duas fases aquosas, formadas por um polímero (polietilenoglicol) e um sal (fosfato de potássio). Apresenta também um estudo sobre os custos do processo e o preço de venda estimado...

Specific Na+ and K+ Cation Effects on the Interfacial Water Molecules at the Air/Aqueous Salt Solution Interfaces Probed with Non-resonant Second Harmonic Generation (SHG)

Bian, Hong-tao; Feng, Ran-ran; Guo, Yuan; Wang, Hong-fei
Fonte: Universidade Cornell Publicador: Universidade Cornell
Tipo: Artigo de Revista Científica
Publicado em 14/12/2008
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Here we report the polarization dependent non-resonant second harmonic generation (SHG) measurement of the interfacial water molecules at the aqueous solution of the following salts: NaF, NaCl, NaBr, KF, KCl, and KBr. Through quantitative polarization analysis of the SHG data,the orientational parameter D value and the relative surface density of the interfacial water molecules at these aqueous solution surfaces were determined. From these results we found that addition of each of the six salts caused increase of the thickness of the interfacial water layer at the surfaces to a certain extent. Noticeably, both the cations and the anions contributed to the changes, and the abilities to increase the thickness of the interfacial water layer were in the following order: KBr > NaBr > KCl > NaCl ~ NaF > KF. Since these changes can not be factorized into individual anion and cation contributions, there are possible ion pairing or association effects, especially for the NaF case. We also found that the orientational parameter D values of the interfacial water molecules changed to opposite directions for the aqueous solutions of the three sodium salts versus the aqueous solutions of the three potassium salts. These findings clearly indicated unexpected specific Na+ and K+ cation effects at the aqueous solution surface. These effects were not anticipated from the recent molecular dynamics (MD) simulation results...

The aqueous and crystalline forms of L-alanine zwitterion

Degtyarenko, Ivan; Jalkanen, Karl J.; Gurtovenko, Andrey A.; Nieminen, Risto M.
Fonte: Universidade Cornell Publicador: Universidade Cornell
Tipo: Artigo de Revista Científica
Publicado em 20/04/2007
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The structural properties of L-alanine amino acid in aqueous solution and in crystalline phase have been studied by means of density-functional electronic-structure and molecular dynamics simulations. The solvated zwitterionic structure of L-alanine (+NH3-C2H4-COO-) was systematically compared to the structure of its zwitterionic crystalline analogue acquired from both computer simulations and experiments. It turns out that the structural properties of an alanine molecule in aqueous solution can differ significantly from those in crystalline phase, these differences being mainly attributed to hydrogen bonding interactions. In particular, we found that the largest difference between the two alanine forms can be seen for the orientation and bond lengths of the carboxylate (COO-) group: in aqueous solution the C-O bond lengths appear to strongly correlate with the number of water molecules which form hydrogen bonds with the COO- group. Furthermore, the hydrogen bond lengths are shorter and the hydrogen bond angles are larger for L-alanine in water as compared to crystal. Overall, our findings strongly suggest that the generally accepted approach of extending the structural information acquired from crystallographic data to a L-alanine molecule in aqueous solution should be used with caution.; Comment: preprint of 22 pages...

Thermodynamic behaviour and structural properties of an aqueous sodium chloride solution upon supercooling

Corradini, D.; Gallo, P.; Rovere, M.
Fonte: Universidade Cornell Publicador: Universidade Cornell
Tipo: Artigo de Revista Científica
Publicado em 16/05/2008
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We present the results of a molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4P water and the comparison with the corresponding bulk quantities. We study the isotherms and the isochores for both the aqueous solution and bulk water. The comparison of the phase diagrams shows that thermodynamic properties of the solution are not merely shifted with respect to the bulk. Moreover, from the analysis of the thermodynamic curves, both the spinodal line and the temperatures of maximum density curve can be calculated. The spinodal line appears not to be influenced by the presence of ions at the chosen concentration, while the temperatures of maximum density curve displays both a mild shift in temperature and a shape modification with respect to bulk. Signatures of the presence of a liquid-liquid critical point are found in the aqueous solution. By analysing the water-ion radial distribution functions of the aqueous solution we observe that upon changing density, structural modifications appear close to the spinodal. For low temperatures additional modifications appear also for densities close to that corresponding to a low density configurational energy minimum.; Comment: 10 pages...

Single-contact pressure solution creep on calcite monocrystals

Zubtsov, Sergei; Renard, François; Gratier, Jean-Pierre; Dysthe, Dag; Traskine, Vladimir
Fonte: Universidade Cornell Publicador: Universidade Cornell
Tipo: Artigo de Revista Científica
Publicado em 04/01/2008
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Pressure solution creep rates and interface structures have been measured by two methods on calcite single crystals. In the first kind of experiments, calcite monocrystals were indented at 40 degrees C for six weeks using ceramic indenters under stresses in the 50-200 MPa range in a saturated solution of calcite and in a calcite-saturated aqueous solution of NH4Cl. The deformation (depth of the hole below the indenter) is measured ex-situ at the end of the experiment. In the second type of experiment, calcite monocrystals were indented by spherical glass indenters for 200 hours under stresses in the 0-100 MPa range at room temperature in a saturated aqueous solution of calcite. The displacement of the indenter was continuously recorded using a specially constructed differential dilatometer. The experiments conducted in a calcite-saturated aqueous solution of NH4Cl show an enhanced indentation rate owing to the fairly high solubility of calcite in this solution. In contrast, the experiments conducted in a calcite-saturated aqueous solution show moderate indentation rate and the dry control experiments did not show any measurable deformation. The rate of calcite indentation is found to be inversely proportional to the indenter diameter...

Biosorption of heavy metals from aqueous solutions using keratin biomaterials

Zhang, Helan
Fonte: [Barcelona] : Universitat Autònoma de Barcelona, Publicador: [Barcelona] : Universitat Autònoma de Barcelona,
Tipo: Tesis i dissertacions electròniques; info:eu-repo/semantics/doctoralThesis; info:eu-repo/semantics/publishedVersion Formato: application/pdf
Publicado em //2014 ENG
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La biosorció és una tècnica eficaç per a l'eliminació de metalls pesants de les aigües residuals resultants de l'activitat humana, principalment de les activitats industrials actuals. Els biomaterials provinents de residus es consideren alternatives ideals com a nous biosorbentes donada la baixa relació del seu cost amb la seva eficàcia i alta capacitat d'adsorció per a metalls pesants. Una àmplia gamma de biomaterials de baix cost provinents de residus, alguns dels quals provenen de processos d'operacions industrials a gran escala, s'han emprat amb èxit com a biosorbents aplicats a l'eliminació de metalls pesants, principalment d'aigües residuals. Com a tipus abundant de recurs biològic, els biomaterials amb base de queratina s'investiguen actualment per a aquest propòsit. Aquests biomaterials mostren una alta capacitat de biosorció de metalls pesants a causa del seu alt contingut en grups funcionals carboxil, hidroxil, amino, així com grups que contenen sofre. Aquesta tesi té a veure amb l'ús de biomaterials de queratina, especialment cabell humà, pèl de gos, plomes de pollastre i llana desgreixada, com a materials biosorbents emprats per a l'eliminació de metalls pesants de solucions aquoses. En primer lloc...

A Multipurpose MRI phantom based on a reverse Micelle solution

Roe, Jo
Fonte: Rochester Instituto de Tecnologia Publicador: Rochester Instituto de Tecnologia
Tipo: Tese de Doutorado
EN_US
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Magnetic resonance imaging (MRI) phantoms are anthroprogenic objects used for system performance testing of an MR imager. Current phantoms used today contain aqueous solutions of paramagnetic salts. When imaged, these phantoms produce a standing wave artifact. The presence of this artifact make it difficult to distinguish between inhomogeneities in the B] transmit and receive field of an imaging coil and the imaging phantom. This thesis describes a reverse micelle (RM) solution and its applicability for use in an MR imaging phantom. The RM solution consists of three components: H20, which is surrounded by the surfactant, AOT, to form a droplet, which is suspended in the hydrocarbon, and decane. Volume fractions (<|>) of water and AOT from 0.50 to 0.9 0 were studied. The RM solution is easy to make up and is homogeneous. The RM solution was found to be phase-stable at temperatures ranging from 0 to 40C at certain <(> values. The dielectric constant of the RM solution was half the dielectric constant of H20. The resistivity of the RM solution was 5 times greater than an aqueous solution of 6 mM NiCl and 0. 1 54 mM NaCl. The diffusion coefficient of the H20 and AOT component increased as increased. The diffusion coefficient of decane decreased as <|> increased. The viscosity of the RM solution increased as <|> increased. The viscosity of the RM solution is 35 times greater than the viscosity of H20. The RM solutions containing 0. 10...