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Water Solution (water + solution)
Selected AbstractsInvestigation of Pluronic© F127,Water solutions phase transitions by DSC and dielectric spectroscopyJOURNAL OF APPLIED POLYMER SCIENCE, Issue 2 2009Anna Angela Barba Abstract The water solutions of the block copolymers PEOn -PPOm -PEOn, known as pluronics, show a complex thermal behavior, since they are liquid at low temperature (5°C), and they can give soft gel when heated at body temperature (37°C). These properties are of great interest in biomedical applications. To properly design these applications, a prerequisite is the knowledge of the thermodynamics,how much,and of the kinetics,how fast,with which these transformations take place. In this work, solutions of F127 (the copolymer for which n = 100 and m = 65) were studied by varying the concentration and the temperature and analyzing their behavior when heated under several heating rates. The studies were performed by differential scanning calorimetry (DCS) and dielectric spectroscopy. The investigations carried out under equilibrium conditions allowed us to determine the thermodynamics of the phase transitions, whereas the investigations carried out under varying conditions allowed us to quantify the kinetics of the phase transitions. Empirical models were also proposed to describe both the thermodynamics and the kinetics observed. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2009 [source] Palladium-Catalyzed Aerobic Oxidation of Naturally Occurring Allylbenzenes as a Route to Valuable Fragrance and Pharmaceutical CompoundsADVANCED SYNTHESIS & CATALYSIS (PREVIOUSLY: JOURNAL FUER PRAKTISCHE CHEMIE), Issue 9 2010Luciana Abstract A palladium-catalyzed, aerobic oxidation of naturally occurring allylbenzenes, i.e., eugenol, methyleugenol, safrole, and estragole, in dimethylacetamide/water solutions under mild conditions has been developed, in which palladium(II) chloride is used in the absence of co-catalysts or special stabilizing ligands as the sole and recyclable catalyst. Methyl ketones that are important for the flavour and pharmaceutical industries have been obtained in good to excellent yields with low catalyst loadings (1,2,mol%) and high average turnover frequencies. This simple catalytic method represents an ecologically benign and economically attractive route to industrially valuable compounds starting from renewable substrates easily available from essential oils. [source] Palladium-Catalyzed Oxidation of Phenyl-Substituted Alkenes using Molecular Oxygen as the Sole OxidantADVANCED SYNTHESIS & CATALYSIS (PREVIOUSLY: JOURNAL FUER PRAKTISCHE CHEMIE), Issue 14-15 2009Aline Abstract The palladium-catalyzed aerobic oxidation of styrene and 2-vinylnaphthalene in dimethylacetamide/water or dimethylformamide/water solutions under mild conditions has been developed, in which palladium(II) chloride is used in the absence of co-catalysts or special stabilizing ligands as the sole and recyclable catalyst. The corresponding methyl ketones have been obtained in good to excellent yields with low catalyst loadings (0.2,5,mol%) and high turnover numbers (up to ca. 1000 to palladium). This simple and efficient catalytic method represents an ecologically benign and economically attractive synthetic pathway to industrially important compounds used in the manufacture of various polymers and drugs. [source] Sorption kinetics of ethanol/water solution by dimethacrylate-based dental resins and resin compositesJOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 1 2007Irini D. Sideridou Abstract In the present investigation the sorption,desorption kinetics of 75 vol % ethanol/water solution by dimethacrylate-based dental resins and resin composites was studied in detail. The resins examined were made by light-curing of bisphenol A glycol dimethacrylate (Bis-GMA), triethylene glycol dimethacrylate (TEGDMA), urethane dimethacrylate (UDMA), bisphenol A ethoxylated dimethacrylate (Bis-EMA), and mixtures of these monomers. The resin composites were prepared from two commercial light-cured restorative materials (Z100 MP and Filtek Z250), the resin matrix of which is based on copolymers of the above-mentioned monomers. Ethanol/water sorption/desorption was examined in both equilibrium and dynamic conditions in two adjacent sorption,desorption cycles. For all the materials studied, it was found that the amount of ethanol/water sorbed or desorbed was always larger than the corresponding one reported in literature in case of water immersion. It was also observed that the chemical structure of the monomers used for the preparation of the resins directly affects the amount of solvent sorbed or desorbed, as well as sorption kinetics, while desorption rate was nearly unaffected. In the case of composites studied, it seems that the sorption/desorption process is not influenced much by the presence of filler. Furthermore, diffusion coefficients calculated for the resins were larger than those of the composites and were always higher during desorption than during sorption. Finally, an interesting finding concerning the rate of ethanol/water sorption was that all resins and composites followed Fickian diffusion kinetics during almost the whole sorption curve; however, during desorption the experimental data were overestimated by the theoretical model. Instead, it was found that a dual diffusion,relaxation model was able to accurately predict experimental data during the whole desorption curve. Kinetic relaxation parameters, together with diffusion coefficients, are reported for all resins and composites. © 2006 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2006 [source] Sorption and solubility testing of orthodontic bonding cements in different solutionsJOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 2 2006Manuel Toledano Abstract To evaluate and compare the solubility and sorption of orthodontic bonding cements after immersion in different solutions, five different cements were used: a fluoride-containing resin composite, a light-cured glass ionomer cement, a light-cured resin composite, a paste,paste chemically cured resin composite, and a liquid,paste chemically cured resin composite. Five different solutions were employed: distilled water, artificial saliva, an alcohol-free mouthrinse solution (Orthokin), a 5% alcohol mouthrinse solution (Perioaid), and a 75% ethanol/water solution. Five disc specimens (15 mm × 0.85 mm) were used for each experimental condition. Materials were handled following manufacturers' instructions and were ground wet with silicon carbide paper. Solubility and sorption of the materials were calculated by means of weighing the samples before and after immersion and desiccation. Data were analyzed by two-way ANOVA and Student,Newman,Keuls test (p < 0.05). The light-cured glass ionomer cement showed the lowest solubility and the highest sorption values. When using alcohol-containing solutions as storage media, solubility of the paste,paste chemically cured resin composite increased, and sorption values for the tested chemically cured resin composites were also increased. The use of alcohol-free mouthrinses does not affect sorption and solubility of orthodontic cements. The chemically cured (paste,paste) composite resin cement, requiring a mixing procedure, was the most affected by immersion in alcohol-containing solutions. © 2005 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2006 [source] Degradation of repaired denture base materials in simulated oral fluidJOURNAL OF ORAL REHABILITATION, Issue 3 2000C.-T. Lin This in vitro study evaluates the degradation of repaired denture bases upon immersion in a simulated oral fluid. Denture base materials (Luciton 199®), after being repaired by Repair Material® and Triad®, using three different joint surface designs (butt, round and 45 ° bevel), were immersed onto 99·5 vol.% ethanol/water solution (with similar solubility parameter) for various amounts of time (0,72 h). The flexural loads of the six combination of groups were measured by the three-point bending tests using a universal testing machine. Acoustic emission (AE) during sample fracturing were processed using the MISTRA 2001 system. The fracture pattern and surface details of the interface were examined with a scanning electronic microscope (SEM). Data were analysed using three-way anova and Tukey LSD tests. SEM micrographs of the fracture interface were used to differentiate the fracture mode. The flexural loads (2·72±0·51 Kgf) of the round joint specimens were significantly higher (P<0·05) than those (butt: 1·66±0·38 Kgf, 45 ° bevel: 1·93±0·41 Kgf) of the other two designs. This corresponds to the microscopic examination in which more cohesive failure mode was found for the round joint group after storage. The flexural loads (2·54±0·39 Kgf) of the specimens repaired with Triad® were significantly higher (P<0·05) than those (1·59±0·40 Kgf) of specimens repaired with Repair Material®. Significant progressive reduction of the flexural load and/or AE signals of the specimens was noted in proportion to the length of time of the immersion in the simulated oral fluid. Mechanical strength of a denture base repaired with a round joint design and light-cured material is significantly higher after immersion in simulated oral fluid. [source] Molecular Self-Recognition: Rotational Spectra of the Dimeric 2-Fluoroethanol ConformersCHEMISTRY - A EUROPEAN JOURNAL, Issue 1 2009Xunchen Liu Abstract Fluoroalcohols show competitive formation of intra- and intermolecular hydrogen bonds, a property that may be crucial for the protein-altering process in a fluoroalcohol/water solution. In this study, we examine the intra- and intermolecular interactions of 2-fluoroethanol (FE) in its dimeric conformers by using rotational spectroscopy and ab initio calculations. Three pairs of homo- and heterochiral dimeric FE conformers are predicted to be local minima at the MP2/6-311++G(d,p) level of theory. They are solely made of the slightly distorted most stable G+g,/G,g+ FE monomer units. Jet-cooled rotational spectra of four out of the six predicted dimeric conformers were observed and unambiguously assigned for the first time. All four observed dimeric conformers have compact geometries in which the fluoromethyl group of the acceptor tilts towards the donor and ensures a large contact area. Experimentally, the insertion of the OH group of one FE subunit into the intramolecular OH,,,F bond of the other was found to lead to a higher stabilisation than the pure association through an intermolecular OH,,,OH link. The hetero- and homochiral combinations were observed to be preferred in the inserted and the associated dimeric conformers, respectively. The experimental rotational constants and the stability ordering are compared with the ab initio calculations at the MP2 level with the 6-311++G(d,p) and aug-cc-pVTZ basis sets. The effects of fluorination and the competing inter- and intramolecular hydrogen bonds on the stability of the dimeric FE conformers are discussed. [source] Small molecule adsorption on to polyester capillary-channeled polymer fibers: Frontal analysis of naphthalene and naphthol (naphthalene and naphthol adsorption on capillary-channeled polymer fibers)JOURNAL OF SEPARATION SCIENCE, JSS, Issue 1 2010Christine M. Straut Abstract Frontal analysis was carried out employing poly(ethylene-terephthalate) capillary-channeled polymer fibers as the stationary phase for the immobilization of low-molecular-weight polycyclic aromatic hydrocarbon compounds (naphthol and naphthalene) from 2% methanol/water solutions. The effects of several experimental parameters on the frontal profile, the breakthrough volume, and the equilibrium parameters were determined for each solute. The amount adsorbed at exhaustion of naphthalene and naphthol was also compared. The kinetics and thermodynamics were maintained at relatively fast flow rates/linear velocities (,6,18,mm/s). Comparisons of dynamic capacity revealed that naphthalene was more retained than naphthol, in most situations more than five times that of the naphthol adsorption. This increase in capacity is most likely due to the multilayering of naphthalene on the surface of the fibers through ,,, interactions between the solute and the fiber surface and successive layering of solute molecules. The extent of layering is a function of the flow, with faster flow rates (and subsequent shear forces) reducing the extent of adsorbate,adsorbate interactions. Although the overall loading capacity of the capillary-channeled polymer fibers is far below porous phases, there are a number of attractive attributes that support further development. [source] Detecting amine vapours with thermally carbonized porous silicon gas sensorPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 7 2009Mikko Björkqvist Abstract A capacitive type porous silicon based gas sensor for detecting amine vapours has been developed. The sensor is highly sensitive, e.g., to methylamine and trimethylamine vapours, and its electrical parameters recover totally after exposure to studied gases. Thermal carbonization of porous silicon under acetylene atmosphere was carried out to produce stable and attractive surface to amine vapours. The sensor response to studied amine vapours can be separated from its response to humidity changes since their electrical responses act reversely. In addition to the vapours of methylamine/water and trimethylamine/water solutions, the sensor was also used to detect different amines, which are generated during spoilage of raw shrimps and Baltic herring fillets at room temperature. Fourier Transform Infrared spectroscopy was used to detect the amine vapours and other volatile compounds simultaneously with sensor measurements. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] A Contactless Impedance Probe for Simple and Rapid Determination of the Ratio of Liquids with Different Permittivities in Binary MixturesELECTROANALYSIS, Issue 1 2009Franti, ek Opekar Abstract Simple contactless cells with planar or tubular electrodes have been designed for measurement of the permittivity of solutions. The cells, connected to an integrated circuit of astable multivibrator, respond primarily to the capacitance component of the cell impedance, the multivibrator frequency depends in a defined manner on the solution permittivity and is readily used as the analytical signal in determinations of the ratios of components in binary liquid mixtures; water solution of methanol, ethanol and dioxane have been tested. The response of the cell with planar electrodes satisfies well the simple theoretical model and both the cells provide results with a sufficient sensitivity, a low LOD value (units of %vol) and a good precision (around 1%rel). The cell simplicity, small dimensions, long-term stability and the possibility of powering them from a battery make them suitable for hand-held meters. As an example of application in practice, the content of ethanol was determined in the car fuel petrol. [source] On-line preconcentration for capillary electrophoresis-atomic fluorescence spectrometric determination of arsenic compoundsELECTROPHORESIS, Issue 12 2004Xue-Bo Yin Abstract An on-line preconcentration method was developed for capillary electrophoresis (CE) with hydride generation-atomic fluorescence spectrometric (HG-AFS) detection of arsenite, arsenate, dimethylarsenic acid, and monomethylarsenic acid. These arsenic species were negatively charged in the sample solution with high pH. When the potential was applied to the electrophoretic capillary, the negatively charged analyte ions moved faster and stacked at the boundary of sample and CE buffer with low pH. So, high sample pH in combination with low buffer pH allowed the injection of large sample volumes (, 1100 nL). Comparison of the preconcentration of analyte solution, prepared with doubly deionized water and that prepared with lake or river water, indicated that preconcentration was independent on the original matrix. With injection of ,1100 nL sample, an enrichment factor of 37,50-fold was achieved for the four species. Detection limits for the four arsenic species ranged from 5.0 to 9.3 ,g·L,1. Precisions (RSDs, n = 5) were in the range of 4.9,6.7% for migration time, 4.7,11% for peak area, and 4.3,7.1% for peak height, respectively. The recoveries of the four species in locally collected water solution spiked with 0.1 ,g·mL,1 (as As) ranged from 83 to 109%. [source] Application of Inhibitor-Loaded Halloysite Nanotubes in Active Anti-Corrosive CoatingsADVANCED FUNCTIONAL MATERIALS, Issue 11 2009Dmitri Fix Abstract Halloysite particles are aluminum-silicate hollow cylinders with a length of 0.5,1,µm, an outer diameter of ca. 50,nm and a lumen of 15,nm. These nanotubes are used for loading and sustained release of corrosion inhibitors. The inhibitor is kept inside the particles infinitely long under dry conditions. Here, halloysite nanotubes filled with anticorrosive agents are embedded into a SiOx,ZrOx hybrid film. An aluminum plate is dip-coated and immersed into 0.1,M sodium chloride aqueous solution for corrosion tests. A defect in the sol,gel coating induces pitting corrosion on the metal accompanied by a strong anodic activity. The inhibitor is released within one hour from halloysite nanotubes at corrosion spots and suppresses the corrosion process. The anodic activity is successfully restrained and the protection remains for a long time period of immersion in NaCl water solution. The self-healing effect of the sol,gel coating doped with inhibitor-loaded halloysite nanotubes is demonstrated in situ via scanning vibrating electrode technique measurements. [source] Experimental research of boiling heat transfer of smooth and screwed tubeHEAT TRANSFER - ASIAN RESEARCH (FORMERLY HEAT TRANSFER-JAPANESE RESEARCH), Issue 2 2007Maode Li Abstract In this paper, based on the analog theory of heat transfer research, we performed an analog experiment on boiling heat transfer in smooth tube and screwed tubes. These are widely used in the high pressure generator of lithium bromide absorption refrigeration. From the experimental research, we obtained a series of results on the boiling heat transfer of a single smooth tube and three screwed tubes. The working condition is near the zone of bubble boiling and the overheat wall temperature ranges from 2,7 °C, with a fluid medium of pure water and salt water solution. These results agreed well with the known results, and are significant for the practical design and application of a high pressure generator of lithium bromide absorption for refrigeration. © 2007 Wiley Periodicals, Inc. Heat Trans Asian Res, 36(2): 74,84, 2007; Published online in Wiley InterScience (www.interscience. wiley.com). DOI 10.1002/htj.20145 [source] Intramolecular hydrogen bond in 3-imino-propenylamine isomers: AIM and NBO studiesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2010H. Raissi Abstract The molecular structure and intramolecular hydrogen bond energy of 18 conformers of 3-imino-propenyl-amine were investigated at MP2 and B3LYP levels of theory using the standard 6-311++G** basis set. The atom in molecules or AIM theory of Bader, which is based on the topological properties of the electron density (,), was used additionally and the natural bond orbital (NBO) analysis was also carried out. Furthermore calculations for all possible conformations of 3-imino-propenyl-amin in water solution were also carried out at B3LYP/6-311++G** and MP2/6-311++G** levels of theory. The calculated geometrical parameters and conformational analyses in gas phase and water solution show that the imine,amine conformers of this compound are more stable than the other conformers. B3LYP method predicts the IMA-1 as global minimum. This stability is mainly due to the formation of a strong NH···N intramolecular hydrogen bond, which is assisted by ,-electrons resonance, and this ,-electrons are established by NH2 functional group. Hydrogen bond energies for all conformers of 3-imino-propenyl-amine were obtained from the related rotamers methods. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solutionINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2010Liliana Mammino Abstract 2,4,6-Trihydroxybenzoic acid (FA) is the carboxylic acid of phloroglucinol and, in turn, the parent compound of many biologically active compounds. The biological activities of FA are "extreme" among trihydroxybenzoic acids (e.g., lowest antioxidant activity, highest toxicity toward crustaceans). A complete MP2/6-31++G(d,p) conformational study in vacuo shows that the lowest energy conformers contain two intramolecular hydrogen bonds between the COOH function and the two ortho phenolic OH, with the Z form of COOH preferred over the E form. Comparisons with conformers in which the H-bonds are removed enable fairly reliable evaluations of their energy, because of an off-plane shift of COOH on H-bond removal, decreasing the effects of lone pair repulsion. Comparisons with the other hydroxybenzoic acids (extensively calculated in vacuo at the same level of theory) suggest that FA has the strongest intramolecular H-bonds. PCM calculations of FA in water solution show the same sequence of relative stabilities as in vacuo, with narrower differences because of the greater solvent stabilization of higher energy conformers. Calculations of adducts with water molecules H-bonded to different donor,acceptor centers of FA show the preferred arrangements of water molecules around the different regions of FA and confirm that the stronger intramolecular H-bonds are not broken on competition with the possibility of formation of intermolecular H-bonds. HF/6-31++G(d,p) calculations of adducts, in which the FA molecule is completely surrounded by water molecules, show that 14,16 water molecules (depending on the FA conformer geometry) realize arrangements corresponding to a presumable first solvation layer, with all the water molecules directly H-bonded to donor,acceptor centers of FA or bridging water molecules directly H-bonded to them. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] Theoretical studies on transimination of vitamin B6 analogsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 1 2002Antoni Salvŕ Abstract The transimination reaction of vitamin B6 analogs has been studied by semiempirical quantum mechanics calculations (PM3 Hamiltonian) on a model reactive system consisting of the Schiff base made from a pyridoxal-5'-phosphate (PLP) model compound, methylamine and two auxiliary water molecules. The mechanism of this reaction has been theoretically established through the description of the energy and the geometric parameters of the intermediates and transition-state structures in the gas phase and in water solution by means of the use of two different solvation models. The description of the reaction pathway for transimination through the structures that have resulted from the calculations supports the existence of a geminal diamine as the main intermediate. The reaction also involves the occurrence of internal hydrogen transfers and water-mediated hydrogen transfers as rate-limiting steps. This study highlights the key role of water molecules not only in the formation of selected hydrogen bonds but also as true reactives. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 [source] The Immobilization of Rhodium-4-(diphenylphosphino)-2- (diphenylphosphinomethyl)-pyrrolidine (Rh-PPM) Complexes: A Systematic StudyADVANCED SYNTHESIS & CATALYSIS (PREVIOUSLY: JOURNAL FUER PRAKTISCHE CHEMIE), Issue 12-13 2006Benoît Pugin Abstract A modular toolbox for the immobilization of homogeneous catalysts to various supports is described. It consists of functionalized chiral diphosphines and three different linkers based on isocyanate chemistry and it is used to attach the 4-(diphenylphosphino)-2-(diphenylphosphinomethyl)-pyrrolidine (PPM) ligand to a large variety of soluble, swellable and non-swellable solid organic polymers and to silica gels. As model reaction the hydrogenation of acetamidocinnamic acid derivatives, catalyzed with high enantioselectivity was chosen. Besides information on the usefulness of a particular type of support for synthetic applications, the experiments were also designed to address the question how parameters such as solubility, swellability, cage or pore size and solvent affect the rate and enantioselectivity of an immobilized catalyst. Rhodium complexes of ligands attached to soluble polymers and inorganic supports achieved ees up to 95,% and turnover frequencies between 700 and 1400,h,1, very close to the values of the homogeneous Rh catalyst (ee 95,%, TOF 1320,h,1). Insoluble or strongly cross-linked organic polymers led to catalysts with lower enantioselectivity and activity. PPM ligands attached to water soluble dendrimer fragments allowed hydrogenation in water solution with ees up to 94,%, albeit with much lower activity compared to reactions in methanol with the homogeneous catalyst. [source] Morphology and photophysical properties of a thermally responsive fluorescent material based on a rod-coil tri-block copolymerJOURNAL OF APPLIED POLYMER SCIENCE, Issue 1 2008Zhun Ma Abstract A thermally responsive rod-coil poly[poly (N -isopropylacrylamide)- b -polyfluorene- b -poly(N -isopropylacrylamide)] triblock copolymer has been successfully synthesized by atom transfer radical polymerization from an end-functionalized macroinitiator. The thermochromic behavior and relevant morphology of this polymer were investigated by UV-vis spectra, DLS, and AFM, respectively, at various temperatures. A thermally responsive fluorescent material was achieved facilely by combining the optically active polyfluorene with temperature-responsive poly(N -isopropylacrylamide). All the measurements demonstrated that in the region of 25,45°C, the polymer underwent a phase transition and the corresponding change in optical properties in its water solution. However, the polymer did not show completely reversible behavior upon heating and cooling. On the basis of the comparison with two other thermally responsive conjugated polymers in literatures, a tentative mechanism has been proposed that ,,, interaction induced rigid segments to remain chain conformation and packing styles as in collapsed state. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 [source] The equivalent potential of water for electronic structure of aspartic acidJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2008Tian Zhang Abstract The equivalent potential of water for the electronic structure of aspartic acid (Asp,) in solution is constructed by the first-principles, all-electrons, ab initio calculations. Aspartic acid is a hydrophilic amino acid which is negatively charged in neutral water solution. The main process of calculation consists of three steps. Firstly, the geometric structure of the cluster containing Asp, and water molecules is calculated by the free cluster calculation. Then, based on the obtained geometric structure, the electronic structure of Asp, with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Asp, with the potential of dipoles is calculated. The results show that the major effect of water on Asp,'s electronic structure is lowering the occupied molecular orbitals by about 0.02 Ry on average, and narrowing energy gap by 10.8%. The effect of water on the electronic structure of Asp, can be simulated by dipoles potential. © 2008 Wiley Periodicals, Inc.J Comput Chem, 2008. [source] Equivalent potential of water molecules for electronic structure of glutamic acidJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2007Tian Zhang Abstract The fundamental importance of the electronic structure of molecules is widely recognized. To get reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easy-use equivalent potential of water molecules for protein's electronic structure calculation. Here, the first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of glutamic acid, which is a hydrophilic amino acid and is negatively charged (Glu,) in neutral water solution. The main process of calculation consists of three steps. Firstly, the geometric structure of the cluster containing Glu, and water molecules is calculated by free cluster calculation. Then, based on the geometric structure, the electronic structure of Glu, with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Glu, with the potential of dipoles is calculated. Our calculations show that the major effect of water molecules on Glu,'s electronic structure is lowering the occupied electronic states by about 0.017 Ry, and broadening energy gap by 12%. The effect of water molecules on the electronic structure of Glu, can be well simulated by dipoles potential. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007 [source] EFFECT OF COMBINED UNDERWATER PROCESSING AND MILD PRECUT HEAT TREATMENT ON THE SENSORY QUALITY AND STORAGE OF FRESH-CUT CANTALOUPE MELONJOURNAL OF FOOD QUALITY, Issue 4 2010KAREN L. BETT-GARBER ABSTRACT Improvement of storage quality of fresh-cut cantaloupe using a combination precut heat treatment and a modified underwater cutting treatment was determined. Eating quality was evaluated using descriptive sensory analysis, and fruit integrity was measured with respiration, cell leakage and product weight loss. Treatments included (1) control (no treatment); (2) making the first longitudinal cut underwater; (3) mild precut heat treatment in a water bath at 60C for 60 min; and (4) combination of precut heat treatment and the underwater cutting methods. Precut heating and processing underwater resulted in more intense fruity/melon flavor compared to conventional processed fresh-cut fruit. Reduced electrolyte leakage and enhanced membrane integrity were observed in all three experimental treatments, as evidenced by lower conductivity measurements. The underwater cut and combined treatments significantly reduced respiration during fresh-cut storage, reflecting less physical stress and membrane damage. Weight loss was not significantly affected by any treatment during fresh-cut storage. PRACTICAL APPLICATIONS There is a steady increase in the consumption of fresh-cut produce. To enhance the storage quality of fresh-cut cantaloupe melon, two minimal processing techniques were examined separately and combined. The methods are mild heat treatment of the whole melon at 60C for 60 min then cooling to 4C for 24 h, cutting the cantaloupe in half and removing the seeds while submerged in a calcium chloride and water solution, and the combination of the two treatments. These methods are simple and can be utilized by small or large processors to maintain sensory quality and fruit integrity during storage. [source] Radiotracer-based method for determining water solubility of highly insoluble compoundsJOURNAL OF LABELLED COMPOUNDS AND RADIOPHARMACEUTICALS, Issue 9 2006Ketai Wang Abstract Ascertaining the aqueous solubility of compounds is important in the selection of drug candidates. We describe a radiotracer method for estimating water solubility of compounds that are soluble in dimethyl sulfoxide (DMSO). Various volumes of DMSO, saturated with 127I-labeled compound and spiked with the corresponding 125I-labeled derivative, are mixed in de-ionized water and the tubes centrifuged to remove insoluble material. Since (i) the iodine-127 and iodine-125 compounds have the same solubilities and are equally distributed in the DMSO,water solution, and (ii) the nonradioactive compound is accurately weighed, dissolved in a known volume of DMSO, and then further diluted as required, the concentration of compound in solution can be calculated and plotted as a function of the DMSO-to-water ratio. Water solubility of the compound is then determined by extrapolation of the linear fit of data points to zero DMSO. As proof of the methodology, 5-iodo-2,-deoxyuridine (IUdR) and 2-iodo-8-methyl-8H -quino[4,3,2- kl]acridine (IMAc), water-soluble compounds, were assessed using 125IUdR and 125IMAc, respectively. The solubility values obtained by the radiotracer method were similar to those acquired by spectrophotometry. Values calculated for several water-insoluble compounds indicate that the radiotracer method can accurately quantify the solubility of low-molecular-weight compounds (1000,2000 Da) in the pg,ng/ml range. Copyright © 2006 John Wiley & Sons, Ltd. [source] Environmental damage and occlusal contact area wear of composite restorativesJOURNAL OF ORAL REHABILITATION, Issue 1 2002A. U. J. Yap The chemical environment is one aspect of the oral environment, which could have an appreciable influence on the in-vivo degradation of composite resins. The resin matrix can be softened and fillers constituents can be leached out when composites are exposed to certain chemicals/food-simulating liquids (FSLs). A reciprocal compression sliding wear device was used to study the effects of the chemical environment on occlusal contact area (OCA) wear of four composite restoratives (Silux Plus, Z100, Ariston pHc and Surefil). The effects of FSL on hardness was also investigated and correlated to wear. Thirty-six hardness/wear specimens of each material were made and stored in artificial saliva at 37 °C for 24 h. The specimens were then divided into six groups of six specimens and stored in the following FSL for 1 week at 37 °C: distilled water (W), 0·02 N citric acid (C), 0·02 N lactic acid (L), heptane (H) and 75,25% ethanol,water solution (E). Conditioning in artificial saliva (S) was used as control. After conditioning, the specimens were wear tested at 20 MPa contact stress against SS304 counter-bodies in the respective FSL/artificial saliva up to 20 000 cycles. Wear depth (lm, n=6) was measured using profilometry. Change in hardness (,KHN, Knoop hardness number) was determined by microhardness testing pre- and post-conditioning. Results of statistical analyses (ANOVA/Scheffe's at significance level 0·05) of wear data were as follows: Silux , S, W > L, H, E and C, L > H; Z100 , S, W > all other mediums and E > H; Ariston , all other mediums > H; Surefil , W, C > S, L, H, E (> indicates significantly more wear). With the exception of Surefil, the greatest wear was observed with conditioning and wear testing in water. This ranged from 93·18 ± 21·96 lm for Z100 to 31·43 ± 2·80 lm for Surefil. For all materials, conditioning in heptane resulted in the least wear. This ranged from 8·9 ± 2·2 ,m for Ariston to 16·5 ± 5·9 lm for Silux. The effects of the different FSL on OCA wear were material dependent. No correlation was observed between ,KHN and wear. [source] Conformational analysis of a potent SSTR3-selective somatostatin analogue by NMR in water solutionJOURNAL OF PEPTIDE SCIENCE, Issue 2 2006Margarida Gairí Abstract The three-dimensional structure of a potent SSTR3-selective analogue of somatostatin, cyclo(3,14)H-Cys3 -Phe6 -Tyr7 - D -Agl8(N, Me, 2-naphthoyl)-Lys9 -Thr10 -Phe11 -Cys14 -OH (des-AA1, 2, 4, 5, 12, 13[Tyr7, D -Agl8(N, Me, 2-naphthoyl)]-SRIF) (peptide 1) has been determined by 1H NMR in water and molecular dynamics (MD) simulations. The peptide exists in two conformational isomers differing mainly by the cis/trans isomerization of the side chain in residue 8. The structure of 1 is compared with the consensus structural motifs of other somatostatin analogues that bind predominantly to SSTR1, SSTR2/SSTR5 and SSTR4 receptors, and to the 3D structure of a non-selective SRIF analogue, cyclo(3,14)H-Cys3 -Phe6 -Tyr7 - D -2Nal8 -Lys9 -Thr10 -Phe11 -Cys14 -OH (des-AA1, 2, 4, 5, 12, 13[Tyr7, D -2Nal8]-SRIF) (peptide 2). The structural determinant factors that could explain selectivity of peptide 1 for SSTR3 receptors are discussed. Copyright © 2005 European Peptide Society and John Wiley & Sons, Ltd. [source] Preparation and polymerization of a water-soluble, nonbonding crosslinking agent for a mechanically crosslinked hydrogelJOURNAL OF POLYMER SCIENCE (IN TWO SECTIONS), Issue 21 2005Masataka Kubo Abstract A novel water-soluble cyclic macromonomer based on a cyclic potassium polyacrylate was prepared. The radical polymerization of acrylamide in the presence of the cyclic macromonomer was carried out to obtain a mechanically crosslinked polyacrylamide. The terpolymerization of acrylamide, sodium acrylate, and the cyclic macromonomer gave a mechanically crosslinked polyelectrolyte with high swellability. The mechanically crosslinked polyelectrolyte exhibited large volume shrinkage in a water solution of Cu(II) salt. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 5032,5040, 2005 [source] In situ detection of flavonoids in weld-dyed wool and silk textiles by surface-enhanced Raman scatteringJOURNAL OF RAMAN SPECTROSCOPY, Issue 10 2008Z. Jurasekova Abstract Luteolin and apigenin flavonoid have been detected in silk and wool fibres dyed with weld (Reseda luteola L.) through surface-enhanced Raman scattering (SERS) measurements carried out ,on the fibre'. For such purpose, Ag nanoparticles were produced and immobilised in situ via the laser photoreduction of a silver nitrate water solution in contact with the fibre. Control SERS spectra of pure luteolin and apigenin, as well as of mixtures of them, on analogous Ag nanoparticles were also obtained. In this work flavonoids with a similar molecular structure were identified on dyed fibres for the first time without previously hydrolysing the mordant,dye complex. Copyright © 2008 John Wiley & Sons, Ltd. [source] Uncharged Water-Soluble Metal-Bis-Porphyrins Like Molecular Tweezers for Amino AcidsMACROMOLECULAR RAPID COMMUNICATIONS, Issue 15 2007Emilio Scamporrino Abstract Some new water-soluble bis-porphyrins, constituted of two porphyrin units spaced by means of aliphatic bridges of different lengths, were synthesized and characterized by MALDI-TOF mass spectrometry, 1H NMR and UV-vis spectroscopy. The hydrosolubility of these uncharged compounds was guaranteed from the presence of six long PEG chains bound on the peripheral positions of the two porphyrins. Cobalt and zinc derivatives were also prepared. In the case of Co-bis-porphyrin, the appearance of induced circular dichroism (ICD) signals in water solution confirmed the formation of stable complexes with some amino acids, in which the bis-porphyrin behaves like molecular tweezers. [source] Synthesis of a Novel Electroactive ABA Triblock Copolymer and its Spontaneous Self-Assembly in WaterMACROMOLECULAR RAPID COMMUNICATIONS, Issue 15 2007Lihong Huang Abstract An electroactive triblock copolymer of poly(ethylene glycol) (PEG) and aniline pentamer (AP), PEG- block -AP- block -PEG (PAP), was synthesized via polycondensation in the presence of N,N' -dicyclohexylcarbodiimide (DCC). The UV-vis spectra and cyclic-voltammograms (CV) spectra exhibited an excellent electroactivity of the triblock copolymer. The amphiphilic triblock copolymer self-assembles spontaneously into uniform micellar aggregates when the triblock copolymer was added directly to the aqueous solution. The size of the aggregates can be changed with the oxidation state of the AP segment in the PAP copolymer and the aggregates were pH-sensitive to the surrounding water solution, which provides a potential application in controlled drug release. [source] Effect of selected commercial substances with cryoprotective activity on the quality of mechanically recovered, washed and frozen stored poultry meatMOLECULAR NUTRITION & FOOD RESEARCH (FORMERLY NAHRUNG/FOOD), Issue 1 2003J. Stangierski Abstract Investigations were conducted on mechanically recovered poultry meat (MRPM) and on protein preparation obtained from MRPM by washing it first with 1% water solution of sodium chloride and with water afterwards. The raw materials were frozen at the temperature of ,23°C. The effect of added stabilizers on the quality of gels produced from fresh raw materials, and after freezing and frozen storage was assessed. The following additives were used: 1% pork hydrolizate (Pork Stock( 0.5% Cremodan containing carrageens, and 1.5% bovine blood plasma (AMP 600N). Freezing and frozen storage caused a significant reduction of functional properties of MRPM and its protein preparation. None of the examined additives protected simultaneously all the investigated functional properties of the frozen samples. The amount of thermal drip, the gel texture and the amount of protein transition heat were determined by scanning differential calorimetry. The lowest thermal drip in gels obtained from frozen-stored samples was observed when bovine blood plasma was used as a stabilizer. On the other hand, the most advantageous protective effect on the proteins of the frozen MRPM and on the preparation, determined by mechanical strain resistance of the gels, was found with 1% pork hydrolizate added. The results of thermodynamic investigations of proteins revealed that the best protective effect on the frozen preparation was observed with 1.5% blood plasma added. No protective activity of added Cremodan on proteins of the frozen protein preparation was noted. [source] The potential removal of imidacloprid from water by heat-treated kerolitesPEST MANAGEMENT SCIENCE (FORMERLY: PESTICIDE SCIENCE), Issue 10 2003M Socías-Viciana Abstract The adsorption of imidacloprid [1-(6-chloro-3-pyridinylmethyl)- N -nitroimidazolidin-2-ylideneamine] on heat-treated kerolite samples at 110 °C (K-110), 200 °C (K-200), 400 °C (K-400) and 600 °C (K-600) from pure water solution at 25 °C has been studied. The evolution of the surface properties of the kerolite samples, such as specific surface area and porosity, after heat treatment were analysed. The clays were characterised by using FTIR spectroscopy, X-ray diffraction, thermogravimetric and differential thermogravimetric analysis, surface analysis and Hg porosimetry. The experimental adsorption data points were fitted to the Freundlich equation in order to calculate the adsorption capacities (Kf) of the samples; Kf values ranged from 242 mg kg,1 for the K-110 sample to 1005 mg kg,1 for the K-600 sample. The values obtained for the removal efficiency (R) ranged from 62.8% for K-110 to 87.2% for K-600. The adsorption experiments showed that the stronger the heat treatment, the more effective was the adsorption of imidacloprid from pure water. This work shows the potential use of heat-activated kerolite for the removal of imidacloprid from environmental waters and drinking water resources. Copyright © 2003 Society of Chemical Industry [source] | ||||||||||||||||||||||||||||||||||||||||