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Sample records for solvents including water

  1. Linear correlation of interfacial tension at water-solvent interface, solubility of water in organic solvents, and SE* scale parameters

    International Nuclear Information System (INIS)

    Mezhov, E.A.; Khananashvili, N.L.; Shmidt, V.S.

    1988-01-01

    A linear correlation has been established between the solubility of water in water-immiscible organic solvents and the interfacial tension at the water-solvent interface on the one hand and the parameters of the SE* and π* scales for these solvents on the other hand. This allows us, using the known tabulated SE* or π* parameters for each solvent, to predict the values of the interfacial tension and the solubility of water for the corresponding systems. We have shown that the SE* scale allows us to predict these values more accurately than other known solvent scales, since in contrast to other scales it characterizes solvents found in equilibrium with water

  2. On linear correlation between interfacial tension of water-solvent interface solubility of water in organic solvents and parameters of diluent effect scale

    International Nuclear Information System (INIS)

    Mezhov, Eh.A.; Khananashvili, N.L.; Shmidt, V.S.

    1988-01-01

    Presence of linear correlation between water solubility in nonmiscible with it organic solvents, interfacial tension of water-solvent interface, on the one hand, and solvent effect scale parameters and these solvents π* - on the other hand, is established. It allows, using certain tabular parameters of solvent effect or each solvent π*, to predict values of interfacial tension and water solubility for corresponding systems. It is shown, that solvent effect scale allows to predict values more accurately, than other known solvent scales, as it in contrast to other scales characterizes solvents, which are in equilibrium with water

  3. Microfluidic Extraction of Biomarkers using Water as Solvent

    Science.gov (United States)

    Amashukeli, Xenia; Manohara, Harish; Chattopadhyay, Goutam; Mehdi, Imran

    2009-01-01

    A proposed device, denoted a miniature microfluidic biomarker extractor (mu-EX), would extract trace amounts of chemicals of interest from samples, such as soils and rocks. Traditionally, such extractions are performed on a large scale with hazardous organic solvents; each solvent capable of dissolving only those molecules lying within narrow ranges of specific chemical and physical characteristics that notably include volatility, electric charge, and polarity. In contrast, in the mu-EX, extractions could be performed by use of small amounts (typically between 0.1 and 100 L) of water as a universal solvent. As a rule of thumb, in order to enable solvation and extraction of molecules, it is necessary to use solvents that have polarity sufficiently close to the polarity of the target molecules. The mu-EX would make selection of specific organic solvents unnecessary, because mu-EX would exploit a unique property of liquid water: the possibility of tuning its polarity to match the polarity of organic solvents appropriate for extraction of molecules of interest. The change of the permittivity of water would be achieved by exploiting interactions between the translational states of water molecules and an imposed electromagnetic field in the frequency range of 300 to 600 GHz. On a molecular level, these interactions would result in disruption of the three-dimensional hydrogen-bonding network among liquid-water molecules and subsequent solvation and hydrolysis of target molecules. The mu-EX is expected to be an efficient means of hydrolyzing chemical bonds in complex macromolecules as well and, thus, enabling analysis of the building blocks of these complex chemical systems. The mu-EX device would include a microfluidic channel, part of which would lie within a waveguide coupled to an electronically tuned source of broad-band electromagnetic radiation in the frequency range from 300 to 600 GHz (see figure). The part of the microfluidic channel lying in the waveguide would

  4. Electrolytes including fluorinated solvents for use in electrochemical cells

    Science.gov (United States)

    Tikhonov, Konstantin; Yip, Ka Ki; Lin, Tzu-Yuan

    2015-07-07

    Provided are electrochemical cells and electrolytes used to build such cells. The electrolytes include ion-supplying salts and fluorinated solvents capable of maintaining single phase solutions with the salts at between about -30.degree. C. to about 80.degree. C. The fluorinated solvents, such as fluorinated carbonates, fluorinated esters, and fluorinated esters, are less flammable than their non-fluorinated counterparts and increase safety characteristics of cells containing these solvents. The amount of fluorinated solvents in electrolytes may be between about 30% and 80% by weight not accounting weight of the salts. Fluorinated salts, such as fluoroalkyl-substituted LiPF.sub.6, fluoroalkyl-substituted LiBF.sub.4 salts, linear and cyclic imide salts as well as methide salts including fluorinated alkyl groups, may be used due to their solubility in the fluorinated solvents. In some embodiments, the electrolyte may also include a flame retardant, such as a phosphazene or, more specifically, a cyclic phosphazene and/or one or more ionic liquids.

  5. Solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents

    International Nuclear Information System (INIS)

    Fan, Jie-Ping; Yang, Dan; Xu, Xiao-Kang; Guo, Xiao-Jie; Zhang, Xue-Hong

    2015-01-01

    Highlights: • The solubilities of daidzin were measured in various solvents. • The solubility data were correlated by three models. • The thermodynamic properties of the dissolution process were also determined. - Abstract: The solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents was measured by high performance liquid chromatography (HPLC) analysis method from T = (283.2 to 323.2) K at atmosphere pressure. The results show that at higher temperature more daidzin dissolves, and moreover, the solubility increases with the ethyl alcohol mole fraction increase in the (ethyl alcohol + water) mixed solvents. The experimental solubility values were correlated by a simplified thermodynamic equation, λh equation and modified Apelblat equation. Based on the solubility of daidzin, the enthalpy and entropy of solution were also evaluated by van’t Hoff equation. The results illustrated that the dissolution process of daidzin is endothermic and entropy driven

  6. Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

    International Nuclear Information System (INIS)

    Oshima, Hiraku; Kinoshita, Masahiro

    2015-01-01

    In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

  7. Photonic crystal based sensor for organic solvents and for solvent-water mixtures.

    Science.gov (United States)

    Fenzl, Christoph; Hirsch, Thomas; Wolfbeis, Otto S

    2012-12-12

    Monodisperse polystyrene nanoparticles with a diameter of 173 nm were incorporated into a polydimethylsiloxane matrix where they display an iridescent color that can be attributed to the photonic crystal effect. The film is of violet color if placed in plain water, but turns to red in the presence of the non-polar solvent n-hexane. Several solvents were studied in some detail. We show that such films are capable of monitoring the water content of ethanol/water mixtures, where only 1% (v/v) of water leads to a shift of the peak wavelength of reflected light by 5 nm. The method also can be applied to determine, both visually and instrumentally, the fraction of methanol in ethanol/methanol mixtures. Here, a fraction of 1% of methanol (v/v) results in a wavelength shift of 2 nm. The reflected wavelength is not influenced by temperature changes nor impeded by photobleaching. The signal changes are fully reversible and response times are <1 s.

  8. Photonic Crystal Based Sensor for Organic Solvents and for Solvent-Water Mixtures

    Directory of Open Access Journals (Sweden)

    Otto S. Wolfbeis

    2012-12-01

    Full Text Available Monodisperse polystyrene nanoparticles with a diameter of 173 nm were incorporated into a polydimethylsiloxane matrix where they display an iridescent color that can be attributed to the photonic crystal effect. The film is of violet color if placed in plain water, but turns to red in the presence of the non-polar solvent n-hexane. Several solvents were studied in some detail. We show that such films are capable of monitoring the water content of ethanol/water mixtures, where only 1% (v/v of water leads to a shift of the peak wavelength of reflected light by 5 nm. The method also can be applied to determine, both visually and instrumentally, the fraction of methanol in ethanol/methanol mixtures. Here, a fraction of 1% of methanol (v/v results in a wavelength shift of 2 nm. The reflected wavelength is not influenced by temperature changes nor impeded by photobleaching. The signal changes are fully reversible and response times are <1 s.

  9. Solvent wash solution

    International Nuclear Information System (INIS)

    Neace, J.C.

    1986-01-01

    This patent describes a process for removing diluent degradation products from a solvent extraction solution comprising an admixture of an organic extractant for uranium and plutonium and a non-polar organic liquid diluent, which has been used to recover uranium and plutonium from spent nuclear fuel. Comprising combining a wash solution consisting of: (a) water; and (b) a positive amount up to about, an including, 50 volume percent of at least one highly-polar water-miscible organic solvent, based on the total volume of the water and the highly-polar organic solvent, with the solvent extraction solution after uranium and plutonium values have been stripped from the solvent extraction solution, the diluent degradation products dissolving in the highly-polar organic solvent and the extractant and diluent of the extraction solution not dissolving in the highly-polar organic solvent, and separating the highly-polar organic solvent and the extraction solution to obtain a purified extraction solution

  10. Transfers of Colloidal Silica from Water into Organic Solvents of Intermediate Polarities

    Science.gov (United States)

    Kasseh; Keh

    1998-01-15

    Dispersions of discrete metal-oxide submicroparticles in organic solvents of medium polarities are uneasy to generate and weakly documented. We address this topic along two general methods focusing on silica. Successive transfers of colloidal particles from water into n-propanol and then into 1,2-dichloroethane by azeotropic distillation yield a stable organosol. The particles are found to be propanol-coated by surface esterification to the extent of 0.40 nm2 per molecule. Alternatively, centrifugation-redispersion cycles make it possible to obtain stable suspensions of unaltered silica in methanol and acetonitrile starting from an aqueous silicasol. Particles are characterized by various methods including nitrogen adsorption, transmission electron microscopy, dynamic light scattering, and electrophoresis. The stabilities of these suspensions in various organic solvents are investigated with special concern for the role of residual water. Stabilization of silica in methanol is inconspicuously related to solvent permittivity and prominently dependent on the presence of adsorbed water. In contrast, the acetonitrile silicasol, which is unaffected by residual water, displays electrophoretic behavior compatible with electrostatic stabilization. Copyright 1998 Academic Press. Copyright 1998Academic Press

  11. Lithium recovery from shale gas produced water using solvent extraction

    International Nuclear Information System (INIS)

    Jang, Eunyoung; Jang, Yunjai; Chung, Eunhyea

    2017-01-01

    Shale gas produced water is hypersaline wastewater generated after hydraulic fracturing. Since the produced water is a mixture of shale formation water and fracturing fluid, it contains various organic and inorganic components, including lithium, a useful resource for such industries as automobile and electronics. The produced water in the Marcellus shale area contains about 95 mg/L lithium on average. This study suggests a two-stage solvent extraction technique for lithium recovery from shale gas produced water, and determines the extraction mechanism of ions in each stage. All experiments were conducted using synthetic shale gas produced water. In the first-stage, which was designed for the removal of divalent cations, more than 94.4% of Ca"2"+, Mg"2"+, Sr"2"+, and Ba"2"+ ions were removed by using 1.0 M di-(2-ethylhexyl) phosphoric acid (D2EHPA) as an extractant. In the second-stage, for lithium recovery, we could obtain a lithium extraction efficiency of 41.2% by using 1.5 M D2EHPA and 0.3 M tributyl phosphate (TBP). Lithium loss in the first-stage was 25.1%, and therefore, the total amount of lithium recovered at the end of the two-step extraction procedure was 30.8%. Through this study, lithium, one of the useful mineral resources, could be selectively recovered from the shale gas produced water and it would also reduce the wastewater treatment cost during the development of shale gas. - Highlights: • Lithium was extracted from shale gas produced water using an organic solvent. • Two-stage solvent extraction technique was applied. • Divalent cations were removed in the first stage by D2EHPA. • Lithium was selectively recovered in the second stage by using TBP with D2EHPA.

  12. The Case for Tetrahedral Oxy-subhydride (TOSH Structures in the Exclusion Zones of Anchored Polar Solvents Including Water

    Directory of Open Access Journals (Sweden)

    Klaus Oehr

    2014-11-01

    Full Text Available We hypothesize a mechanistic model of how negatively-charged exclusion zones (EZs are created. While the growth of EZs is known to be associated with the absorption of ambient photonic energy, the molecular dynamics giving rise to this process need greater elucidation. We believe they arise due to the formation of oxy-subhydride structures (OH−(H2O4 with a tetrahedral (sp3 (OH−(H2O3 core. Five experimental data sets derived by previous researchers were assessed in this regard: (1 water-derived EZ light absorbance at specific infrared wavelengths, (2 EZ negative potential in water and ethanol, (3 maximum EZ light absorbance at 270 nm ultraviolet wavelength, (4 ability of dimethyl sulphoxide but not ether to form an EZ, and (5 transitory nature of melting ice derived EZs. The proposed tetrahedral oxy-subhydride structures (TOSH appear to adequately account for all of the experimental evidence derived from water or other polar solvents.

  13. Switchover of reactions of solvated electrons with nitrate ions and ammonium ions in propanol-water solvents

    International Nuclear Information System (INIS)

    Kang, T.B.; Freeman, G.R.

    1993-01-01

    The reaction rate constants of e s - with ammonium nitrate (∼0.1 mol m -3 ) in 1-propanol-water and 2-propanol-water binary solvents correspond to [e s - + (NO 3 - ) s ] reaction in the water-rich solvents, and to [e s - + (NH 4 + ) s ] reaction in alcohol-rich solvents. The overall rate constant is smaller in solvents with 40-99 mol% water, with a minimum at 70 mol% water. The Arrhenius temperature coefficient is 26 kJ mol -1 in each pure propanol solvent, increases to 29 kJ mol -1 at 40 mol% water, then decreases to 17 kJ mol -1 in pure water solvent. The high reaction rates in the single component solvents, alcohol or water, are limited mainly by solvent processes related to shear viscosity (diffusion) and dielectric relaxation (dipole reorientation). Rate constants reported for concentrated solutions (50-1000 mol m -3 ) of ammonium and nitrate salts in methanol have been quantitatively reinterpreted in terms of the ion atmosphere model. 28 refs., 5 figs., 2 tabs

  14. Solvent Flux Method (SFM): A Case Study of Water Access to Candida antarctica Lipase B.

    Science.gov (United States)

    Benson, Sven P; Pleiss, Jürgen

    2014-11-11

    The solvent flux method (SFM) was developed to comprehensively characterize the influx of solvent molecules from the solvent environment into the active site of a protein in the framework of molecular dynamics simulations. This was achieved by introducing a solvent concentration gradient as well as partially reorienting and rescaling the velocity vector of all solvent molecules contained within a spherical volume enclosing the protein, thus inducing an accelerated solvent influx toward the active site. In addition to the detection of solvent access pathway within the protein structure, it is hereby possible to identify potential amino acid positions relevant to solvent-related enzyme engineering with high statistical significance. The method is particularly aimed at improving the reverse hydrolysis reaction rates in nonaqueous media. Candida antarctica lipase B (CALB) binds to a triglyceride-water interface with its substrate entrance channel oriented toward the hydrophobic substrate interface. The lipase-triglyceride-water system served as a model system for SFM to evaluate the influx of water molecules to the active site. As a proof of principle for SFM, a previously known water access pathway in CALB was identified as the primary water channel. In addition, a secondary water channel and two pathways for water access which contribute to water leakage between the protein and the triglyceride-water interface were identified.

  15. On the solubility of nicotinic acid and isonicotinic acid in water and organic solvents

    International Nuclear Information System (INIS)

    Abraham, Michael H.; Acree, William E.

    2013-01-01

    Highlights: ► Solubilities of nicotinic acid and isonicotinic acids in organicsolvents have been determined. ► Solubilities are used to calculate Abraham descriptors for the two acids. ► These descriptors then yield water-solvent and gas-solvent partitions into numerous solvents. ► The solubility of the neutral acids in water is obtained. ► The method is straightforward and can be applied to any set of compound solubilities. -- Abstract: We have determined the solubility of nicotinic acid in four solvents and the solubility of isonicotinic acid in another four solvents. These results, together with literature data on the solubility of nicotinic acid in five other organic solvents and isonicotinic acid in four other organic solvents, have been analyzed through two linear Gibbs energy relationships in order to extract compound properties, or descriptors, that encode various solute–solvent interactions. The descriptors for nicotinic acid and isonicotinic acid can then be used in known equations for partition of solutes between water and organic solvents to predict partition coefficients and then further solubility in a host of organic solvents, as well as to predict a number of other physicochemical properties

  16. Study of acid-base properties in various water-salt and water-organic solvent mixtures

    International Nuclear Information System (INIS)

    Lucas, M.

    1969-01-01

    Acid-base reactions have been studied in water-salt mixtures and water organic solvent-mixtures. It has been possible to find some relations between the displacement of the equilibria and the numerical value of water activity in the mixture. First have been studied some equilibria H + + B ↔ HB + in salt-water mixtures and found a relation between the pK A value, the solubility of the base and water activity. The reaction HO - + H + ↔ H 2 O has been investigated and a relation been found between pK i values, water activity and the molar concentration of the salt in the mixture. This relation is the same for every mixture. Then the same reactions have been studied in organic solvent-water mixtures and a relation found in the first part of the work have been used with success. So it has been possible to explain easily some properties of organic water-mixture as the shape of the curves of the Hammett acidity function Ho. (authors) [fr

  17. Effects of solvent evaporation on water sorption/solubility and nanoleakage of adhesive systems

    Directory of Open Access Journals (Sweden)

    Talita Baumgratz Cachapuz CHIMELI

    2014-07-01

    Full Text Available Objective: To evaluate the influence of solvent evaporation in the kinetics of water diffusion (water sorption-WS, solubility-SL, and net water uptake and nanoleakage of adhesive systems. Material and Methods: Disk-shaped specimens (5.0 mm in diameter x 0.8 mm in thickness were produced (N=48 using the adhesives: Clearfil S3 Bond (CS3/Kuraray, Clearfil SE Bond - control group (CSE/Kuraray, Optibond Solo Plus (OS/Kerr and Scotchbond Universal Adhesive (SBU/3M ESPE. The solvents were either evaporated for 30 s or not evaporated (N=24/per group, and then photoactivated for 80 s (550 mW/cm2. After desiccation, the specimens were weighed and stored in distilled water (N=12 or mineral oil (N=12 to evaluate the water diffusion over a 7-day period. Net water uptake (% was also calculated as the sum of WS and SL. Data were submitted to 3-way ANOVA/Tukey's test (α=5%. The nanoleakage expression in three additional specimens per group was also evaluated after ammoniacal silver impregnation after 7 days of water storage under SEM. Results: Statistical analysis revealed that only the factor "adhesive" was significant (p<0.05. Solvent evaporation had no influence in the WS and SL of the adhesives. CSE (control presented significantly lower net uptake (5.4%. The nanoleakage was enhanced by the presence of solvent in the adhesives. Conclusions: Although the evaporation has no effect in the kinetics of water diffusion, the nanoleakage expression of the adhesives tested increases when the solvents are not evaporated.

  18. Equilibrium data on ethanol-water-solvent ternaries

    Directory of Open Access Journals (Sweden)

    I. Kirbaslar

    2000-06-01

    Full Text Available Experimental liquid-liquid equilibria of water-ethanol-1-nonanol and water-ethanol-1-decanol systems were investigated at 303.16± 0.20 K. The reliability of the experimental tie-line data was ascertained by using Othmer-Tobias and Hand plots. Distribution coefficients (Di and separation factors (S were evaluated for the immiscibility region. It is concluded that the solvents with high boiling point, 1-nonanol and 1-decanol, are suitable separating agents for dilute aqueous ethyl alcohol solutions.

  19. Chemistry in production of heavy water and industrial solvents

    International Nuclear Information System (INIS)

    Thomas, P.G.

    2015-01-01

    Industries are the temples of modern science built on the robust foundation of science and technology. The genesis of giant chemical industries is from small laboratories where the scientific thoughts are fused and transformed into innovative technologies Heavy water production is an energy intensive giant chemical industry where various hazardous and flammable chemicals are handled, extreme operating conditions are maintained and various complex chemical reactions are involved. Chemistry is the back bone to all chemical industrial activities and plays a lead role in heavy water production also. Heavy Water Board has now mastered the technology of design, construction, operation and maintenance of Heavy Water plants as well as fine tuning of the process make it more cost effective and environment friendly. Heavy Water Board has ventured into diversified activities intimately connected with our three stages of Nuclear Power Programme. Process development for the production of nuclear grade solvents for the front end and back end of our nuclear fuel cycle is one area where we have made significant contributions. Heavy Water Board has validated, modified and fine-tuned the synthesis routes for TBP, D2EHPA, TOPO, TAPO TIAP, DNPPA, D2EHPA-II, DHOA etc and these solvents were accepted by end users. Exclusive campaigns were carried out in laboratory scale, bench scale and pilot plant scale before scaling up to industrial scale. The process chemistry is understood very well and chemical parameters were monitored in every step of the synthesis. It is a continual improvement cycle where fine tuning is carried out for best quality and yield of product at lowest cost. In this presentation, an attempt is made to highlight the role of chemistry in the production of Heavy Water and industrial solvents

  20. Activity and conformation of lysozyme in molecular solvents, protic ionic liquids (PILs) and salt-water systems.

    Science.gov (United States)

    Wijaya, Emmy C; Separovic, Frances; Drummond, Calum J; Greaves, Tamar L

    2016-09-21

    Improving protein stabilisation is important for the further development of many applications in the pharmaceutical, specialty chemical, consumer product and agricultural sectors. However, protein stabilization is highly dependent on the solvent environment and, hence, it is very complex to tailor protein-solvent combinations for stable protein maintenance. Understanding solvent features that govern protein stabilization will enable selection or design of suitable media with favourable solution environments to retain protein native conformation. In this work the structural conformation and activity of lysozyme in 29 solvent systems were investigated to determine the role of various solvent features on the stability of the enzyme. The solvent systems consisted of 19 low molecular weight polar solvents and 4 protic ionic liquids (PILs), both at different water content levels, and 6 aqueous salt solutions. Small angle X-ray scattering, Fourier transform infrared spectroscopy and UV-vis spectroscopy were used to investigate the tertiary and secondary structure of lysozyme along with the corresponding activity in various solvation systems. At low non-aqueous solvent concentrations (high water content), the presence of solvents and salts generally maintained lysozyme in its native structure and enhanced its activity. Due to the presence of a net surface charge on lysozyme, electrostatic interactions in PIL-water systems and salt solutions enhanced lysozyme activity more than the specific hydrogen-bond interactions present in non-ionic molecular solvents. At higher solvent concentrations (lower water content), solvents with a propensity to exhibit the solvophobic effect, analogous to the hydrophobic effect in water, retained lysozyme native conformation and activity. This solvophobic effect was observed particularly for solvents which contained hydroxyl moieties. Preferential solvophobic effects along with bulky chemical structures were postulated to result in less

  1. Relation between the interfacial tension in an organic solvent-water system and the parameters of the solvating capacity of the solvent

    International Nuclear Information System (INIS)

    Nikitin, S.D.; Shmidt, V.S.

    1987-01-01

    It was shown that there is a linear relation between the empirical DE (diluent effect) and E/sub T/ parameters, which characterize the solvating capacity of the solvent, and the interfacial tension in an organic solvent-water two-phase system. Analysis of the sample correlation coefficients shows that the relation between the interfacial tension and the DE parameters of the solvents is closer to linear than the corresponding relation for the E/sub T/ parameters. During analysis of the data for 31 solvents it was established that the largest inverse correlation coefficient r = -0.98 is obtained with an equation of the DE = a + bσ/rho 1/3, type, were a and b are constants, and rho is the density of the solvent. The regression equation has the following form: DE = 7.586 - 0.147 σ/rho 1/3. Since the interfacial activity of hydrophobic surfactants decreases linearly with increase in the DE values, it follows from the obtained equation that decrease of the interfacial tension at the water-organic solvent interface must lead to a decrease in the interfacial activity of hydrophobic surfactants present in the system

  2. Lithium isotope effects in cation exchange chromatography of lithium lactate in water-dimethyl sulfoxide and water-acetone mixed solvent media

    International Nuclear Information System (INIS)

    Oi, Takao; Kondoh, Akiko; Ohno, Etsuko; Hosoe, Morikazu

    1993-01-01

    Lithium isotope separation by ion exchange displacement chromatography of lithium lactate in water-dimethyl sulfoxide (DMSO) and water-acetone mixed solvent media at 25 C was explored. In both the water-DMSO and water-acetone system, the single stage isotope separation factor (S) was a convex function of the mixing ratio of the solvents in the external solution phase; S had its maximum value of 1.00254 at water: DMSO=25:75 v/v and 1.00182 at water: acetone=75:25 v/v. Strong correlations of S with solvent partitions between the solution and the exchanger phases were found in both systems, which was qualitatively explainable by considering the lithium isotope distributions between the two phases based on the fundamental lithium isotope effects and the relative affinities of water, DMSO and acetone towards the lithium ion. (orig.)

  3. Hydrothermal synthesis of nickel hydroxide nanostructures in mixed solvents of water and alcohol

    International Nuclear Information System (INIS)

    Yang Lixia; Zhu Yingjie; Tong Hua; Liang Zhenhua; Li Liang; Zhang Ling

    2007-01-01

    Nickel hydroxide nanosheets and flowers have been hydrothermally synthesized using Ni(CH 3 COO) 2 .4H 2 O in mixed solvents of ethylene glycol (EG) or ethanol and deionized water at 200 deg. C for different time. The phase and morphology of the obtained products can be controlled by adjusting the experimental parameters, including the hydrothermal time and the volume ratio of water to EG or ethanol. The possible reaction mechanism and growth of the nanosheets and nanoflowers are discussed based on the experimental results. Porous nickel oxide nanosheets are obtained by heating nickel hydroxide nanosheets in air at 400 deg. C. The products were characterized by using various methods including X-ray diffraction (XRD), fourier transform infrared (FTIR), transmission electron microscopy (TEM), selected-area electron diffraction (SAED), field emission scanning electron microscopy (FESEM). The electrochemical property of β-Ni(OH) 2 nanosheets was investigated through the cyclic voltammogram (CV) measurement. - Graphical abstract: Nickel hydroxide nanosheets and flowers have been hydrothermally synthesized using Ni(CH 3 COO) 2 .4H 2 O in mixed solvents of ethylene glycol (EG) or ethanol and deionized water at 200 deg. C for different reaction time. Porous nickel oxide nanosheets are obtained by heating nickel hydroxide nanosheets in air at 400 deg. C

  4. Effects of solvent evaporation on water sorption/solubility and nanoleakage of adhesive systems.

    Science.gov (United States)

    Chimeli, Talita Baumgratz Cachapuz; D'Alpino, Paulo Henrique Perlatti; Pereira, Patrícia Nóbrega; Hilgert, Leandro Augusto; Di Hipólito, Vinicius; Garcia, Fernanda Cristina Pimentel

    2014-01-01

    To evaluate the influence of solvent evaporation in the kinetics of water diffusion (water sorption-WS, solubility-SL, and net water uptake) and nanoleakage of adhesive systems. Disk-shaped specimens (5.0 mm in diameter x 0.8 mm in thickness) were produced (N=48) using the adhesives: Clearfil S3 Bond (CS3)/Kuraray, Clearfil SE Bond - control group (CSE)/Kuraray, Optibond Solo Plus (OS)/Kerr and Scotchbond Universal Adhesive (SBU)/3M ESPE. The solvents were either evaporated for 30 s or not evaporated (N=24/per group), and then photoactivated for 80 s (550 mW/cm2). After desiccation, the specimens were weighed and stored in distilled water (N=12) or mineral oil (N=12) to evaluate the water diffusion over a 7-day period. Net water uptake (%) was also calculated as the sum of WS and SL. Data were submitted to 3-way ANOVA/Tukey's test (α=5%). The nanoleakage expression in three additional specimens per group was also evaluated after ammoniacal silver impregnation after 7 days of water storage under SEM. Statistical analysis revealed that only the factor "adhesive" was significant (padhesives. CSE (control) presented significantly lower net uptake (5.4%). The nanoleakage was enhanced by the presence of solvent in the adhesives. Although the evaporation has no effect in the kinetics of water diffusion, the nanoleakage expression of the adhesives tested increases when the solvents are not evaporated.

  5. Hydrophobic deep eutectic solvents as water-immiscible extractants

    NARCIS (Netherlands)

    Osch, van D.J.G.P.; Zubeir, L.F.; Bruinhorst, van den A.; Alves da Rocha, M.A.; Kroon, M.C.

    2015-01-01

    Hydrophobic deep eutectic solvents (DESs) are presented for the first time. They consist of decanoic acid and various quaternary ammonium salts. The effect of the alkyl chains on the hydrophobicity and the equilibrium of the two-phase DES–water system were investigated. These new DESs were

  6. Extraction of Betulin, Trimyristin, Eugenol and Carnosic Acid Using Water-Organic Solvent Mixtures

    Directory of Open Access Journals (Sweden)

    Fulgentius N. Lugemwa

    2012-08-01

    Full Text Available A solvent system consisting of ethyl acetate, ethyl alcohol and water, in the volume ratio of 4.5:4.5:1, was developed and used to extract, at room temperature, betulin from white birch bark and antioxidants from spices (rosemary, thyme, sage, and oregano and white oak chips. In addition, under reflux conditions, trimyristin was extracted from nutmeg using the same solvent system, and eugenol from olives was extracted using a mixture of salt water and ethyl acetate. The protocol demonstrates the use of water in organic solvents to extract natural products from plants. Measurement of the free-radical scavenging activity using by 2,2-diphenyl-1-picrylhydrazyl (DPPH indicated that the extraction of plant material using ethyl acetate, ethyl alcohol and water (4.5:4.5:1, v/v/v was exhaustive when carried out at room temperature for 96 h.

  7. Singlet oxygen reactivity in water-rich solvent mixtures

    Directory of Open Access Journals (Sweden)

    Cristina Sousa

    2008-01-01

    Full Text Available The 3-methylindole (3MI oxygenation sensitized by psoralen (PSO has been investigated in 100%, 20% and 5% O2-saturated water/dioxane (H2O/Dx mixtures. The lowering of the ¹O2* chemical rate when water (k chem∆3MI = 1.4 × 109 M-1 s-1 is replaced by deuterated water (k chem∆3MI = 1.9 × 108 M-1 s-1 suggests that hydrogen abstraction is involved in the rate determining step. A high dependence of the chemical rate constant on water concentration in H2O/Dx mixtures was found showing that water molecules are absolutely essential for the success of the 3MI substrate oxidation by ¹O2* in water-rich solvent mixtures.

  8. Method to produce water-soluble sugars from biomass using solvents containing lactones

    Science.gov (United States)

    Dumesic, James A.; Luterbacher, Jeremy S.

    2017-08-08

    A process to produce an aqueous solution of carbohydrates that contains C6-sugar-containing oligomers, C6 sugar monomers, C5-sugar-containing oligomers, C5 sugar monomers, or any combination thereof is presented. The process includes the steps of reacting biomass or a biomass-derived reactant with a solvent system including a lactone and water, and an acid catalyst. The reaction yields a product mixture containing water-soluble C6-sugar-containing oligomers, C6-sugar monomers, C5-sugar-containing oligomers, C5-sugar monomers, or any combination thereof. A solute is added to the product mixture to cause partitioning of the product mixture into an aqueous layer containing the carbohydrates and a substantially immiscible organic layer containing the lactone.

  9. Micellization behaviour and thermodynamic parameters of 12-2-12 gemini surfactant in (water + organic solvent) mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Batigoec, Cigdem [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey); Akbas, Halide, E-mail: hakbas34@yahoo.com [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey); Boz, Mesut [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey)

    2011-09-15

    Highlights: > The cmc and {alpha} values of surfactant increased with increasing solvent content and temperature. > The values of ({Delta}G{sub m}{sup 0}) are negative in all cases for the micelle formation becomes less favourable. > The values of negative enthalpy indicate importance of the London dispersion forces for the micellization. > The positive entropy is due to a contribution supplied from the solvent. - Abstract: The effect of organic solvents on micellization behaviour and thermodynamic parameters of a cationic gemini (dimeric) surfactant, C{sub 12}H{sub 25}(CH{sub 3}){sub 2}N{sup +}-(CH{sub 2}){sub 2}-N{sup +}(CH{sub 3}){sub 2}C{sub 12}H{sub 25}.2Br{sup -}, (12-2-12) was studied in aqueous solutions over the range of T = (293.15 to 323.15) K using the conductometric technique. Ethylene glycol (EG), dimethylsulfoxide (DMSO) and 1,4-dioxan (DO) were used as organic solvents with three different contents. The critical micelle concentration (cmc) and the degree of counter ion dissociation ({alpha}) of micelles in the water and in the (water + organic solvent) mixtures including 10%, 20%, and 30% solvent contents were determined. The standard Gibbs free energy ({Delta}G{sub m}{sup 0}), enthalpy ({Delta}H{sub m}{sup 0}) and entropy ({Delta}S{sub m}{sup 0}) of micellization were estimated from the temperature dependence of the cmc values. It was observed that the critical micelle concentration of the gemini surfactant and the degree of counter ion dissociation of the micelle increased as the volume percentage of organic solvent, and temperature increased. The standard Gibbs free energy of micellization was found to be less negative with the increase in the organic solvent content and temperature.

  10. Temporal variation of VOC emission from solvent and water based wood stains

    Science.gov (United States)

    de Gennaro, Gianluigi; Loiotile, Annamaria Demarinis; Fracchiolla, Roberta; Palmisani, Jolanda; Saracino, Maria Rosaria; Tutino, Maria

    2015-08-01

    Solvent- and water-based wood stains were monitored using a small test emission chamber in order to characterize their emission profiles in terms of Total and individual VOCs. The study of concentration-time profiles of individual VOCs enabled to identify the compounds emitted at higher concentration for each type of stain, to examine their decay curve and finally to estimate the concentration in a reference room. The solvent-based wood stain was characterized by the highest Total VOCs emission level (5.7 mg/m3) that decreased over time more slowly than those related to water-based ones. The same finding was observed for the main detected compounds: Benzene, Toluene, Ethylbenzene, Xylenes, Styrene, alpha-Pinene and Camphene. On the other hand, the highest level of Limonene was emitted by a water-based wood stain. However, the concentration-time profile showed that water-based product was characterized by a remarkable reduction of the time of maximum and minimum emission: Limonene concentration reached the minimum concentration in about half the time compared to the solvent-based product. According to AgBB evaluation scheme, only one of the investigated water-based wood stains can be classified as a low-emitting product whose use may not determine any potential adverse effect on human health.

  11. Is Water a Universal Solvent for Life?

    Science.gov (United States)

    Pohorill, Andrew

    2012-01-01

    There are strong reasons to believe that the laws, principles and constraints of physics and chemistry are universal. It is much less clear how this universality translates into our understanding of the origins of life. Conventionally, discussions of this topic focus on chemistry that must be sufficiently rich to seed life. Although this is clearly a prerequisite for the emergence of living systems, I propose to focus instead on self-organization of matter into functional structures capable of reproduction, evolution and responding to environmental changes. In biology, most essential functions are largely mediated by noncovalent interactions (interactions that do not involve making or breaking chemical bonds). Forming chemical bonds is only a small part of what living systems do. There are specific implications of this point of view for universality. I will concentrate on one of these implications. Strength of non-covalent interactions must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. This balance, however, is not a natural property of complex chemical systems. Instead, it has to be achieved with the aid of an appropriate solvent for life. In particular, potential solvents for life must be characterized by a high dielectric constant to ensure solubility of polar species and sufficient flexibility of biological structures stabilized by electrostatic interactions. Among these solvents, water exhibits a remarkable trait that it also promotes solvophobic (hydrophobic) interactions between non-polar species, typically manifested by a tendency of these species to aggregate and minimize their contacts with the aqueous solvent. Hydrophobic interactions are responsible, at least in part, for many self-organization phenomena in biological systems, such as the formation

  12. studies on solvent extraction of free hydrogen cyanide from river water

    African Journals Online (AJOL)

    A method for free and strongly complexed cyanide measurement in river water was developed. Recovery tests from solution with and without river water, using various solvent combinations and background control were investigated to obtain an accurate and precise extraction method for the measurement of hydrogen ...

  13. Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

    International Nuclear Information System (INIS)

    Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

    2014-01-01

    The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible

  14. A new approach to solvent extraction: Electronic pulses shatter water droplets

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    Researchers in the Chemical Technology Division of Oak Ridge National Laboratory (ORNL) have invented a device that represents a significant improvement in the area of solvent extraction, which is a widely used technique to recover valuable materials from a liquid stream. Known as the Emulsion Phase Contactor (EPC), the technology uses a pulsed electrical field to enhance recovery of chemicals (either valuable products or pollutants) that are dissolved in water. Because of its higher efficiency, the recovery method can be accomplished in much smaller vessels than those used in conventional solvent extractors, which use mechanical processes to recover chemicals. When water droplets carrying the substance to be extracted are introduced into the EPC, they are shattered by electronic pulses that produce water particles in the 1- to 5-micron size range. These water particles are up to 100 times smaller than those created by mechanical agitation. These tiny particles produce a much greater surface area than can be achieved using chemical agitators, enabling the chemical solvent to extract more material from the water base. In addition, the EPC uses much less power than mechanical methods and has no moving parts; therefore, servicing requirements for the extraction apparatus are expected to be significantly reduced. ORNL researchers initially tested the technology at a very small scale, and evaluated its capabilities in extracting high-value substances such as isotopes, pharmaceuticals, and precious metals. Further work has indicated that the EPC can be applied on a much larger scale to handle more common chemical substances

  15. A chromatographic determination of water in non-aqueous phases of solvent extraction systems

    International Nuclear Information System (INIS)

    Lyle, S.J.; Smith, D.B.

    1975-01-01

    The disadvantages of the Karl Fischer method for the determination of water in the non-aqueous phases of solvent extraction systems are pointed out, and a gas chromatographic method is described which is claimed to be potentially capable of overcoming these disadvantages. The method, as described, was developed to satisfy conditions relevant to measurement of the transfer rate of water from an aqueous phase into tri-n-butylphosphate in toluene, but it can be used for water determination in other solvent extraction systems. The apparatus used is described in detail. The concentration of water in water-saturated TBP was found to be 3.56 mol/litre, compared with a value of 3.55 obtained by Karl Fischer titration and previous literature values of 3.59 and 3.57. Measurements of water content in benzene solutions of long chain alkylamines were also sucessfully carried out. (U.K.)

  16. Levels of lead in solvent and water-based paints manufactured in Pakistan

    International Nuclear Information System (INIS)

    Ikram, M.; Rauf, M.A.; Chotona, G.A.; Bukhari, N.

    2000-01-01

    The levels of lead in eight popular brands of solvent- and water-based paint manufactured locally in Pakistan are reported. The analysis was done using the flame Atomic Absorption Spectrophotometric method. The lead concentration was found to vary from 3.3 mg/kg to 13179 in different solvent-based brands, whereas the concentration of the metal was in the range of 1768 to less than 0.5mg/kg in water based paints. The lead concentrations were especially high in oil based green (maximum value of 13170 mg/kg) and yellow paints (maximum value of 84940 mg/kg). The corresponding higher concentration were observed in case of emerald (maximum value of 1768 mg/kg) and gray (maximum value of 542 mg/kg) paints in the water-based category. (author)

  17. Determination of water traces in various organic solvents using Karl Fischer method under FIA conditions.

    Science.gov (United States)

    Dantan, N; Frenzel, W; Küppers, S

    2000-05-31

    Flow injection methods utilising the Karl Fischer (KF) reaction with spectrophotometric and potentiometric detection are described for the determination of the trace water content in various organic solvents. Optimisation of the methods resulted in an accessible (linear) working range of 0.01-0.2% water for many solvents studied with a typical precision of 1-2% R.S.D. Only 50 mul of organic solvent was injected and the sampling frequency was about 120 samples per h. Since the slopes of the calibration curves were different for different solvents appropriate calibration was required. Problems associated with spectrophotometric detection and caused by refractive index changes were pointed out and a nested-loop configuration was proposed to overcome this kind of interference. The potentiometric method with a novel flow-through detector cell was shown to surpass the performance of spectrophotometric detection in any respect. The characteristics of the procedures developed made them well applicable for on-line monitoring of technical solvent distillations in an industrial plant.

  18. Estimation of the nucleation kinetics for the anti-solvent crystallisation of paracetamol in methanol/water solutions

    Science.gov (United States)

    Ó'Ciardhá, Clifford T.; Frawley, Patrick J.; Mitchell, Niall A.

    2011-08-01

    In this work the primary nucleation kinetics have been estimated for the anti-solvent crystallisation of paracetamol in methanol-water solutions from metastable zone widths (MSZW) and induction times at 25 °C. Laser back-scattering via a focused beam reflectance Measurement (FBRM ®) is utilised to detect the onset of nucleation. The theoretical approach of Kubota was employed to estimate the nucleation kinetics, which accounts for the sensitivity of the nucleation detection technique. This approach is expanded in this work to analyse the induction time for an anti-solvent crystallisation process. Solvent composition is known to have a significant impact on the measured induction times and MSZW. The induction time in this paper was measured from 40% to 70% mass water and the MSZW is measured from 40% to 60% mass water. The primary focus of the paper was to gauge the extent of how solvent composition affects nucleation kinetics so that this effect may be incorporated into a population balance model. Furthermore, the effects of solvent composition on the estimated nucleation rates are investigated. The primary nucleation rates were found to decrease with dynamic solvent composition, with the extent of their reduction linked to the gradient of the solubility curve. Finally, both MSZW and induction time methods have been found to produce similar estimates for the nucleation parameters.

  19. Optimization Study for Butanol Extraction from Butanol-Water Using Fatty Acid Methyl Ester (FAME) as Solvent

    International Nuclear Information System (INIS)

    Nurul Izzati Ab Rahim; Mohd Irfan Hatim Mohamed Dzahir; Wan Nurul Hidayah Wan Othman

    2015-01-01

    The oil crisis, warned the humanity's depends on oil was not sustainable and recently, there are plenty of renewable resources had been developed. Much attention has been given to the solvent extraction process to separate butanol from butanol-water mixture using fatty acid methyl ester (FAME) as a solvent. In this respect, the use of FAME as a green solvent which are locally available has greater potential for butanol extraction process. Therefore, an experimental work has been carried out to study its feasibility as a potential solvent. A single stage extraction process as performed to evaluate the ability to achieve optimal extract butanol. The extraction process was carried out to evaluate the distribution coefficient of butanol with the effects of other parameters such as reaction temperature (50-70 degree Celsius) and butanol-water mixture to solvent ratio (1:1, 1:1.5, 1:2). The constant parameter is the stirring speed (300 rpm). Response Surface Methodology (RSM) in conjunction with the Central Composition Design (CCD) as employed to statistically evaluate and optimize the butanol extraction process. It was found that the distribution coefficient has achieved an optimum level of 1.92 % at the following conditions: (i) butanol-water mixtures to solvent ratio (1:1.48) and (ii) reaction temperature (62.75 degree Celsius). (author)

  20. Modeling Groundwater-Surface Water Interaction and Contaminant Transport of Chlorinated Solvent Contaminated Site

    Science.gov (United States)

    Yimer Ebrahim, Girma; Jonoski, Andreja; van Griensven, Ann; Dujardin, Juliette; Baetelaan, Okke; Bronders, Jan

    2010-05-01

    Chlorinated-solvent form one of the largest groups of environmental chemicals. Their use and misuse in industry have lead to a large entry of these chemicals into the environment, resulting in widespread dissemination and oftentimes environmental contamination. Chlorinated solvent contamination of groundwater resources has been widely reported. For instance, there has been much interest in the assessment of these contaminant levels and their evolutions with time in the groundwater body below the Vilvoorde-Machelen industrial area (Belgium). The long industrial history of the area has lead to complex patterns of pollution from multiple sources and the site has been polluted to the extent that individual plumes are not definable any more. Understanding of groundwater/surface water interaction is a critical component for determining the fate of contaminant both in streams and ground water due to the fact that groundwater and surface water are in continuous dynamic interaction in the hydrologic cycle. The interaction has practical consequences in the quantity and quality of water in either system in the sense that depletion and/or contamination of one of the system will eventually affect the other one. The transition zone between a stream and its adjacent aquifer referred to as the hyporheic zone plays a critical role in governing contaminant exchange and transformation during water exchange between the two water bodies. The hyporheic zone of Zenne River ( the main receptor ) is further complicated due to the fact that the river banks are artificially trained with sheet piles along its reach extending some 12 m below the surface. This study demonstrates the use of MODFLOW, a widely used modular three-dimensional block-centred finite difference, saturated flow model for simulating the flow and direction of movement of groundwater through aquifer and stream-aquifer interaction and the use of transport model RT3D, a three-dimensional multi-species reactive transport model

  1. A turn-on type stimuli-responsive fluorescent dye with specific solvent effect: Implication for a new prototype of paper using water as the ink

    Science.gov (United States)

    Hu, Xiaochen; Liu, Yang; Duan, Yuai; Han, Jingqi; Li, Zhongfeng; Han, Tianyu

    2017-09-01

    In this study, we reported the photoluminescence (PL) behaviour of a new intramolecular charge transfer (ICT) compound, ((E)-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzoic acid, (HABA), which shows ICT solvent effect in aprotic solvents as confirmed by absorption and emission spectra. While in protic solvents including water and ethanol, the charge transfer (CT) band significantly reduces. Remarkable fluorescence enhancement in the blue region was also observed for HABA in polar protic solvents. We described such phenomena as ;specific solvent effect;. It can be ascribed to the hydrogen bonding formation between HABA and protic solvents, which not only causes significant reduction in the rate of internal conversion but also elevates the energy gap. Density functional theory (DFT) calculations as well as the dynamics analysis were performed to further verify the existence of hydrogen bonding complexes. Stronger emission turn-on effect was observed on HABA solid film when it is treated with water and base solution. The stimuli-responsive fluorescence of HABA enables a new green printing technique that uses water/base as the ink, affording fluorescent handwritings highly distinct from the background. Thermoanalysis of the dye suggests the nice thermostability, which is highly desired for real-world printing in a wide temperature range.

  2. Determination and correlation of solubility and solution thermodynamics of oxiracetam in three (alcohol + water) binary solvents

    International Nuclear Information System (INIS)

    Li, Kangli; Du, Shichao; Wu, Songgu; Cai, Dongchen; Wang, Jinxu; Zhang, Dejiang; Zhao, Kaifei; Yang, Peng; Yu, Bo; Guo, Baisong; Li, Daixi; Gong, Junbo

    2016-01-01

    Highlights: • The solubility of racemic oxiracetam in three binary solvents were determined. • The experimental solubility of racemic oxiracetam were correlated by four models. • The dissolution thermodynamic properties of racemic oxiracetam were calculated. - Abstract: In this paper, we proposed a static analysis method to experimentally determine the (solid + liquid) equilibrium of racemic oxiracetam in (methanol + water), (ethanol + water) and (isopropanol + water) binary solvents with alcohol mole fraction ranging from 0.30 to 0.90 at atmosphere pressure (p = 0.1 MPa). For the experiments, the temperatures range from (283.15 to 308.15) K. The results showed that the solubility of oxiracetam increased with the increasing temperature, while decreased with the increasing organic solvent fraction in all three tested binary solvent systems. The modified Apelblat model, the CNIBS/Redlich–Kister model, the combined version of Jouyban–Acree model and the NRTL model were employed to correlate the measured solubility values, respectively. Additionally, some of the thermodynamic properties which can help to evaluate its dissolution behavior were obtained based on the NRTL model.

  3. Biodegradation of chlorinated solvents in a water unsaturated topsoil

    DEFF Research Database (Denmark)

    Borch, T.; Ambus, P.; Laturnus, F.

    2003-01-01

    In order to investigate topsoils as potential sinks for chlorinated solvents from the atmosphere, the degradation of trichloromethane (CHCl3), 1,1,1-trichloroethane (CH3CCl3), tetrachloromethane (CCl4), trichloroethene (C2HCl3) and tetrachloroethene (C2Cl4) was studied in anoxic laboratory....... The headspace concentrations of all the chlorinated solvents except CH3CCl3 were significantly (P less than or equal to 0.05) lower after 41 days in biologically active batches as compared to sterile batches. For the compounds with significantly decreasing headspace concentrations, the decline was the least...... experiments designed to simulate denitrifying conditions in water unsanstrated by measuring the release of N-15 in N-2 to the headspace from added N-15 labeled nitrate. The degradation of chlorinated aliphatic compounds was followed by measuring their concentrations in the headspace above the soil...

  4. Effects of concentration, temperature and solvent composition on density and apparent molar volume of the binary mixtures of cationic-anionic surfactants in methanol-water mixed solvent media.

    Science.gov (United States)

    Bhattarai, Ajaya; Chatterjee, Sujeet Kumar; Niraula, Tulasi Prasad

    2013-01-01

    The accurate measurements on density of the binary mixtures of cetyltrimethylammonium bromide and sodium dodecyl sulphate in pure water and in methanol(1) + water (2) mixed solvent media containing (0.10, 0.20, and 0.30) volume fractions of methanol at 308.15, 318.15, and 323.15 K are reported. The concentrations are varied from (0.03 to 0.12) mol.l(-1) of sodium dodecyl sulphate in presence of ~ 5.0×10(-4) mol.l(-1) cetyltrimethylammonium bromide. The results showed almost increase in the densities with increasing surfactant mixture concentration, also the densities are found to decrease with increasing temperature over the entire concentration range, investigated in a given mixed solvent medium and these values are found to decrease with increasing methanol content in the solvent composition. The concentration dependence of the apparent molar volumes appear to be negligible over the entire concentration range, investigated in a given mixed solvent medium and the apparent molar volumes increase with increasing temperature and are found to decrease with increasing methanol content in the solvent composition.

  5. Superhydrophobic silica wool—a facile route to separating oil and hydrophobic solvents from water

    Science.gov (United States)

    Crick, Colin R.; Bhachu, Davinder S.; Parkin, Ivan P.

    2014-12-01

    Silica microfiber wool was systematically functionalized in order to provide an extremely water repellent and oleophilic material. This was carried out using a two-step functionalization that was shown to be a highly effective method for generating an intense water repulsion and attraction for oil. A demonstration of the silica wools application is shown through the highly efficient separation of oils and hydrophobic solvents from water. Water is confined to the extremities of the material, while oil is absorbed into the voids within the wool. The effect of surface functionalization is monitored though observing the interaction of the material with both oils and water, in addition to scanning electron microscope images, x-ray photoelectron spectroscopy and energy dispersive x-ray analysis. The material can be readily utilized in many applications, including the cleaning of oil spills and filtering during industrial processes, as well as further water purification tasks—while not suffering the losses of efficiency observed in current leading polymeric materials.

  6. Effect of water-methanol mixed solvents on the ultrasonic relaxation of cadmium acetate

    International Nuclear Information System (INIS)

    Sree Rama Murthy, J.; Ramachandra Rao, B.

    1976-01-01

    Measurements of ultrasonic absorption have been made by pulse technique in 1 M solutions of cadmium acetate with water-methanol mixed solvents. Results are analysed by assuming a single relaxation mechanism. The characteristic frequency of relaxation is found to decrease with increasing composition of methanol in the solvent. It is proposed that the mechanism of relaxation may be perturbation of chemical equilibrium between complex CdAc + ions and Cd ++ , Ac - species by soundwaves. (author)

  7. Solid–liquid equilibrium and thermodynamic research of 3-Thiophenecarboxylic acid in (water + acetic acid) binary solvent mixtures

    International Nuclear Information System (INIS)

    Liu, Xiang; Liang, Mengmeng; Hu, Yonghong; Yang, Wenge; Shi, Ying; Yin, Jingjing; Liu, Yan

    2014-01-01

    Highlights: • The solubility was measured in (water + acetic acid) from 283.15 to 338.15 K. • The solubility increased with increasing temperature and water contents. • The modified Apelblat equation was more accurate than the λh equation. - Abstract: In this study, the solubility of 3-thiophenecarboxylic acid was measured in (water + acetic acid) binary solvent mixtures in the temperature ranging from 283.15 to 338.15 K by the analytical stirred-flask method under atmospheric pressure. The experimental data were well-correlated with the modified Apelblat equation and the λh equation. In addition, the calculated solubilities showed good agreement with the experimental results. It was found that the modified Apelblat equation could obtain the better correlation results than the λh equation. The experiment results indicated that the solubility of 3-thiophenecarboxylic acid in the binary solvents increased with increasing temperature, increases with increasing water contents, but the increments with temperature differed from different water contents. In addition, the thermodynamic properties of the solution process, including the Gibbs energy, enthalpy, and entropy were calculated by the van’t Hoff analysis. The experimental data and model parameters would be useful for optimizing the process of purification of 3-thiophenecarboxylic acid in industry

  8. Solvent Effects on Cesium Complexation with Crown Ethers from Liquid to Supercritical Fluids

    International Nuclear Information System (INIS)

    Wai, Chien M.; Rustenholtz, Anne; Wang, Shaofen; Lee, Su-Chen; Herman, Jamie; Porter, Richard A.

    2004-01-01

    Nuclear magnetic resonance (NMR) techniques were used to study crown ether-water interactions in solvents of low dielectric constants such as chloroform and carbon tetrachloride. Water forms a 1:1 complex with a number of crown ethers including 12-crown-4, 15-crown-5, 18-crown-6, dicyclohexano-18=crown-6, dicyclohexano-24-crown 8, and dibenzl-24-crown-8 in chloroform. Among these crown ethers, the 18-crown-6-H2 complex has the largest equilibrium constant (K=545) and 97% of the crown is complexed to water in chloroform. Addition of carbon tetrachloride to chloroform lowers the equilibrium constants of the crown-water complexes. The partition coefficients of crown ethers (D=crown in water/crown in solvent) between water and organic solvent also vary with solvent composition

  9. Aggregation behavior of cholic acid derivatives in organic solvents and in water

    NARCIS (Netherlands)

    Willemen, H.M.

    2002-01-01

    In this thesis various cholic acid derivatives are reported that display aggregation in water or in organic solvents. Spontaneous aggregation of single molecules into larger, ordered structures occurs at the borderline of solubility. Amphiphilic compounds, or surfactants, which possess a

  10. Enthalpy of solution of α- and β-cyclodextrin in water and in some organic solvents

    International Nuclear Information System (INIS)

    Belica, Sylwia; Sadowska, Monika; Stępniak, Artur; Graca, Anna; Pałecz, Bartłomiej

    2014-01-01

    Highlights: • A great influence of crystalline water on the energetic of dissolving compounds. • The strongest interaction between β-cyclodextrin and DMSO. • The enthalpic pair interaction coefficient, h βCD-EtOH , obtained is positive. • Predominating effects of the partial dehydration of the molecules – βCD-EtOH. -- Abstract: The calorimetric measurements of solution enthalpy of α-cyclodextrin, β-cyclodextrin in water (H 2 O), dimetyloformamid (DMF), dimethyl sulfoxide (DMSO) and aqueous ethanol solutions (H 2 O + EtOH) at 298.15 K were made. The experimental results were used to calculate the enthalpic coefficients of the interactions between cyclodextrin and ethanol molecules in water based on McMillan–Mayer’s model. The results were compared with literature data and with hydrodynamic radii of cyclodextrin in examined solvents and with donor numbers of these solvents. In order to check, if the inclusion complex formation between the solvent with the highest enthalpy of solution and cyclodextrin has happened, the calorimetric isothermal titration measurements were made and the results were interpreted

  11. Morphological classification of mesoporous silicas synthesized in a binary water-ether solvent system

    NARCIS (Netherlands)

    Cai, Qiang; Geng, Yi; Zhao, Xiang; Cui, Kai; Sun, Qianyao; Chen, Xihua; Feng, Qingling; Li, Hengde; Vrieling, Engel G.

    2008-01-01

    Using diethyl ether as a co-solvent, a non-stable interface of biphasic oil-water system (the so-called oil-water two-phase (OWTP) system) was employed in the preparation of mesostructured silicas with diversified particle morphologies. By adjusting the molar ratios of H2O:C2H5OC2H5:NH3 center dot

  12. The impact of oil dispersant solvent on performance

    International Nuclear Information System (INIS)

    Fiocco, R.J.; Lessard, R.R.; Canevari, G.P.; Becker, K.W.; Daling, P.S.

    1995-01-01

    Modern oil spill dispersant formulations are concentrated blends of surface active agents (surfactants) in a solvent carrier system. The surfactants are effective for lowering the interfacial tension of the oil slick and promoting and stabilizing oil-in-water dispersions. The solvent system has 2 key functions: (1) reduce viscosity of the surfactant blend to allow efficient dispersant application, and (2) promote mixing and diffusion of the surfactant blend into the oil film. A more detailed description than previously given in the literature is proposed to explain the mechanism of chemical dispersion and illustrate how the surfactant is delivered by the solvent to the oil-water interface. Laboratory data are presented which demonstrate the variability in dispersing effectiveness due to different solvent composition, particularly for viscous and emulsified test oils with viscosities up to 20,500 mPa·s. Other advantages of improved solvent components can include reduced evaporative losses during spraying, lower marine toxicity and reduced protective equipment requirements. Through this improved understanding of the role of the solvent, dispersants which are more effective over a wider range of oil types are being developed

  13. Temperature Induced Solubility Transitions of Various Poly(2-oxazolines in Ethanol-Water Solvent Mixtures

    Directory of Open Access Journals (Sweden)

    Hanneke M. L. Lambermont-Thijs

    2010-08-01

    Full Text Available The solution behavior of a series of poly(2-oxazolines with different side chains, namely methyl, ethyl, n-propyl, isopropyl, n-butyl, isobutyl, pentyl, hexyl, heptyl, octyl, nonyl, phenyl and benzyl, are reported in ethanol-water solvent mixtures based on turbidimetry investigations. The LCST transitions of poly(2-oxazolines with propyl side chains and the UCST transitions of the poly(2-oxazolines with more hydrophobic side chains are discussed in relation to the ethanol-water solvent composition and structure. The poly(2-alkyl-2-oxazolines with side chains longer than propyl only dissolved during the first heating run, which is discussed and correlated to the melting transition of the polymers.

  14. Prediction of Water Binding to Protein Hydration Sites with a Discrete, Semiexplicit Solvent Model.

    Science.gov (United States)

    Setny, Piotr

    2015-12-08

    Buried water molecules are ubiquitous in protein structures and are found at the interface of most protein-ligand complexes. Determining their distribution and thermodynamic effect is a challenging yet important task, of great of practical value for the modeling of biomolecular structures and their interactions. In this study, we present a novel method aimed at the prediction of buried water molecules in protein structures and estimation of their binding free energies. It is based on a semiexplicit, discrete solvation model, which we previously introduced in the context of small molecule hydration. The method is applicable to all macromolecular structures described by a standard all-atom force field, and predicts complete solvent distribution within a single run with modest computational cost. We demonstrate that it indicates positions of buried hydration sites, including those filled by more than one water molecule, and accurately differentiates them from sterically accessible to water but void regions. The obtained estimates of water binding free energies are in fair agreement with reference results determined with the double decoupling method.

  15. Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

    Science.gov (United States)

    Liang, Chungwen; Tocci, Gabriele; Wilkins, David M.; Grisafi, Andrea; Roke, Sylvie; Ceriotti, Michele

    2017-07-01

    Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that each molecule scatters light according to a constant molecular hyperpolarizability tensor β(2 ). Here, we investigate the dependence of the molecular hyperpolarizability of water on its environment and internal geometric distortions, in order to test the hypothesis of constant β(2 ). We use quantum chemistry calculations of the hyperpolarizability of a molecule embedded in point-charge environments obtained from simulations of bulk water. We demonstrate that both the heterogeneity of the solvent configurations and the quantum mechanical fluctuations of the molecular geometry introduce large variations in the nonlinear optical response of water. This finding has the potential to change the way SHS experiments are interpreted: In particular, isotopic differences between H2O and D2O could explain recent SHS observations. Finally, we show that a machine-learning framework can predict accurately the fluctuations of the molecular hyperpolarizability. This model accounts for the microscopic inhomogeneity of the solvent and represents a step towards quantitative modeling of SHS experiments.

  16. Crystallization of perovskite film using ambient moisture and water as co-solvent for efficient planar perovskite solar cell (Conference Presentation)

    Science.gov (United States)

    Dubey, Ashish; Reza, Khan M.; Gaml, Eman; Adhikari, Nirmal; Qiao, Qiquan

    2016-09-01

    Smooth, compact and defect free morphology of perovskite is highly desired for enhanced device performance. Several routes such as thermal annealing, use of solvent mixtures, growth under controlled humidity has been adopted to obtain crystalline, smooth and defect free perovskite film. Herein we showed direct use of water (H2O) as co-solvent in precursor solution and have optimized the water content required to obtain smooth and dense film. Varying concentration of water was used in precursor solution of CH3NH3I and PbI2 mixed in γ-butyrolactone (GBL) and dimethylsulfoxide (DMSO). Perovskite films were crystallized using toluene assisted solvent engineering method using GBL:DMSO:H2O as solvent mixture. The amount of water was varied from 1% to 25%, which resulted in change in film morphology and perovskite crystallinity. It was concluded that an appropriate amount of water is required to assist the crystallization process to obtain smooth pin-hole free morphology. The change in morphology led to improved fill factor in the device, with highest efficiency 14%, which was significantly higher than devices made from perovskite film without adding water. We also showed that addition of up to 25% by volume of water does not significantly change the device performance.

  17. Ternary and binary LLE measurements for solvent (2-methyltetrahydrofuran and cyclopentyl methyl ether) + furfural + water between 298 and 343 K

    International Nuclear Information System (INIS)

    Männistö, Mikael; Pokki, Juha-Pekka; Fournis, Ludivine; Alopaeus, Ville

    2017-01-01

    Highlights: • Novel LLE of 2-methyltetrahydrofuran or cyclopentyl methyl ether + furfural + water. • High performance solvents for liquid-liquid extraction exhibited. • Modelled with UNIQUAC-HOC activity coefficient model. • Comparison to other industrial solvents with distribution coefficient and selectivity. - Abstract: The suitability of two solvents for the extraction of furfural from aqueous streams is assessed through novel ternary and binary liquid-liquid equilibria data for mixtures of solvent (2-methyltetrahydrofuran or cyclopentyl methyl ether) + furfural + water. The measured data are reported along with regressed binary interaction parameters for UNIQUAC-HOC activity coefficient model and further analyzed through distribution coefficients and selectivity for furfural. Out of the two solvents, cyclopentyl methyl ether presents a very high selectivity along with good distribution coefficient in the entire temperature range.

  18. Preferential solvation of single ions in mixed solvents: Part 1. New experimental approach and solvation of monovalent ions in methanol-water and acetonitrile-water mixture. Part 2. Theoretical computation and comparison with experimental data

    International Nuclear Information System (INIS)

    Rege, Aarti C.; Venkataramani, B.; Gupta, A.R.

    1999-06-01

    Preferential solvation of single ion solutions has been studied with Li + , Na + , K + and Ag +- forms of Dowex 50W resins of different cross-linkings in methanol-water and acetonitrile (AN)- water mixtures. The solvent uptake by this alkali metal ionic forms of Dowex 50W resins was studied in an isopiestic set-up using 2,4,6 and 8 m LiCl solutions in 11.0, 20.8, 44.3 and 70.2 % (w/w) methanol-water mixtures and that of Na +- and Ag +- forms using 14.6 to 94.3 % (w/w) AN - water mixtures. The solvent sorbed in the resin phase was extracted by Rayleigh-type distillation and analysed gas chromatographically. The data were analysed by the N s (mole fraction of the organic solvent in the resin phase) vs n t au (total solvent content in the resin phase) plots and separation factor, alpha(ratio of mole fraction of the solvents in the resin and solution phases) or N s vs m (molality in the resin phase) plots. The limiting values of these plots gave the composition of the solvent in the primary solvation shell around the single ion. The compositions of the primary solvation shell around Li + , Na + , and K + in methanol-water mixtures and Na + and Ag + in acetonitrile (AN) - water mixtures have been computed using Franks equation and the approach of Marcus and compared with the experimental results obtained with the above mentioned ionic forms of Dowex 50W resins in different mixed solvents. The experimental results for Li + showed good agreement with the values computed using Franks equation for all methanol-water composition. However, in the case of Na + and K + in methanol-water mixtures and Na + in AN-water mixtures, there was agreement only at lower organic solvent content and the Franks equation predicted higher values for the organic solvent in the primary solvation shell around the cation at higher organic solvent content as compared to experimental results

  19. Molecular Dynamics Simulations of a Flexible Polyethylene: A Protein-Like Behaviour in a Water Solvent

    CERN Document Server

    Kretov, D A

    2005-01-01

    We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized...

  20. 40 CFR 148.10 - Waste specific prohibitions-solvent wastes.

    Science.gov (United States)

    2010-07-01

    ... injection unless the solvent waste is a solvent-water mixture or solvent-containing sludge containing less... 40 Protection of Environment 22 2010-07-01 2010-07-01 false Waste specific prohibitions-solvent wastes. 148.10 Section 148.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) WATER...

  1. Capacitive Imaging For Skin Characterization and Solvent Penetration

    OpenAIRE

    Xiao, P; Zhang, X; Bontozoglou, C

    2016-01-01

    Capacitive contact imaging has shown potential in measuring skin properties including hydration, micro relief analysis, as well as solvent penetration measurements . Through calibration we can also measure the absolute permittivity of the skin, and from absolute permittivity we then work out the absolute water content (or solvent content) in skin. In this paper, we present our latest study of capacitive contact imaging for skin characterization, i.e. skin hydration and skin damages etc. The r...

  2. Effect of operating conditions on direct liquefaction of low-lipid microalgae in ethanol-water co-solvent for bio-oil production

    International Nuclear Information System (INIS)

    Ji, Changhao; He, Zhixia; Wang, Qian; Xu, Guisheng; Wang, Shuang; Xu, Zhixiang; Ji, Hengsong

    2017-01-01

    Highlights: • Low-lipid microalgae was selected as feedstock for DL in ethanol-water co-solvent. • Operating conditions had great influence on product yields and conversion rate. • Bio-oil could be obtained from all three main components. • Ethanol and water showed obviously synergistic effect during the DL of microalgae. • Bio-oil composition from DL of microalgae was different from lignocellulose biomass. - Abstract: In this work, the direct liquefaction (DL) of low-lipid microalgae Spirulina was investigated in a 50 ml autoclave reactor with ethanol and water as co-solvent. The objective of this research was carried out to examine the effect of operating conditions such as reaction temperature, reaction time, solvent/microalgae (S/M) ratio and ethanol-water co-solvent (EWCS) composition on product distribution and bio-oil characterization. The results revealed that the optimal operating conditions for bio-oil yield and conversion rate were reaction temperature of 300 °C, reaction time of 45 min, ethanol content of 50 vol.% and S/M ratio of 40/4 ml/g, which gave the bio-oil yield of 59.5% and conversion rate of 94.73%. Conversion rate in EWCS was significantly higher than that in pure water or ethanol, suggesting the synergistic effect between ethanol and water during microalgae DL. Distinct difference in composition and relative content of compound among bio-oils in different solvents were observed by GC–MS and FT-IR. Compared with hydrothermal liquefaction, the most abundant compounds in bio-oil from both EWCS and pure ethanol were esters. The presence of ethanol could enhance the bio-oil yield and improve bio-oil quality by promoting the formation of esters.

  3. Adaptive Resolution Simulation of MARTINI Solvents

    NARCIS (Netherlands)

    Zavadlav, Julija; Melo, Manuel N.; Cunha, Ana V.; de Vries, Alex H.; Marrink, Siewert J.; Praprotnik, Matej

    We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained molecular models that are compatible with the MARTINI force field. As representatives of both classes solvents we have chosen liquid water and butane, respectively, at ambient temperature. The solvent

  4. Enhanced Furfural Yields from Xylose Dehydration in the gamma-Valerolactone/Water Solvent System at Elevated Temperatures.

    Science.gov (United States)

    Sener, Canan; Motagamwala, Ali Hussain; Alonso, David Martin; Dumesic, James

    2018-05-18

    High yields of furfural (>90%) were achieved from xylose dehydration in a sustainable solvent system composed of -valerolactone (GVL), a biomass derived solvent, and water. It is identified that high reaction temperatures (e.g., 498 K) are required to achieve high furfural yield. Additionally, it is shown that the furfural yield at these temperatures is independent of the initial xylose concentration, and high furfural yield is obtained for industrially relevant xylose concentrations (10 wt%). A reaction kinetics model is developed to describe the experimental data obtained with solvent system composed of 80 wt% GVL and 20 wt% water across the range of reaction conditions studied (473 - 523 K, 1-10 mM acid catalyst, 66 - 660 mM xylose concentration). The kinetic model demonstrates that furfural loss due to bimolecular condensation of xylose and furfural is minimized at elevated temperature, whereas carbon loss due to xylose degradation increases with increasing temperature. Accordingly, the optimal temperature range for xylose dehydration to furfural in the GVL/H2O solvent system is identified to be from 480 to 500 K. Under these reaction conditions, furfural yield of 93% is achieved at 97% xylan conversion from lignocellulosic biomass (maple wood). © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. The solvation of L-serine in mixtures of water with some aprotic solvents at 298.15 K

    Science.gov (United States)

    Mezhevoi, I. N.; Badelin, V. G.

    2009-03-01

    The integral enthalpies of solution Δsol H m of L-serine in mixtures of water with acetonitrile, 1,4-dioxane, dimethylsulfoxide (DMSO), and acetone were measured by solution calorimetry at organic component concentrations up to 0.31 mole fractions. The standard enthalpies of solution (Δsol H°), transfer (Δtr H°), and solvation (Δsolv H°) of L-serine from water into mixed solvents were calculated. The dependences of Δsol H°, Δsolv H°, and Δtr H° on the composition of aqueous-organic solvents contained extrema. The calculated enthalpy coefficients of pair interactions of the amino acid with cosolvent molecules were positive and increased in the series acetonitrile, 1,4-dioxane, DMSO, acetone. The results obtained were interpreted from the point of view of various types of interactions in solutions and the influence of the nature of organic solvents on the thermochemical characteristics of solutions.

  6. Rapid determination of benzene derivatives in water samples by trace volume solvent DLLME prior to GC-FID

    Energy Technology Data Exchange (ETDEWEB)

    Diao, Chun Peng; Wei, Chao Hai; Feng, Chun Hua [South China Univ. of Technology, Guangzhou Higher Education Mega Center (China). College of Environmental Science and Engineering; Guangdong Regular Higher Education Institutions, Guangzhou (China). Key Lab. of Environmental Protection and Eco-Remediation

    2012-05-15

    An inexpensive, simple and environmentally friendly method based on dispersive liquid liquid microextraction (DLLME) for rapid determination of benzene derivatives in water samples was proposed. A significant improvement of DLLME procedure was achieved. Trace volume ethyl acetate (60 {mu}L) was exploited as dispersion solvent instead of common ones such as methanol and acetone, the volume of which was more than 0.5 mL, and the organic solvent required in DLLME was reduced to a great extent. Only 83-{mu}L organic solvent was consumed in the whole analytic process and the preconcentration procedure was less than 10 min. The advantageous approach coupled with gas chromatograph-flame ionization detector was proposed for the rapid determination of benzene, toluene, ethylbenzene and xylene isomers in water samples. Results showed that the proposed approach was an efficient method for rapid determination of benzene derivatives in aqueous samples. (orig.)

  7. Ionization and thermodynamic constants of 6-methylquinoline by potentiometry in aqueous and mixed organic-water solvent systems

    International Nuclear Information System (INIS)

    Hafiz, A; Indhar, B.; Khanzada, A.W.K.

    2000-01-01

    The ionization constant pKa and Gibbs's free energy DG of 6-methylquinoline are determined in aqueous solution at different temperatures and in three mixed organic-water solvent systems at 25 deg. C. It is observed that dissociation constant of 6-methylquinoline in aqueous system decreases with the increase of temperature. The curve is a parabolic. It is noted that pKa values of this compound are higher than those of quinoline and 8-methylquinoline. In case of mixed organic-water solvent systems, the influence of these solvents on the ionization equilibria of NH/sub 2/ group has been observed. The pK M/A and pK T/A values versus percent composition decrease gradually with increase in percent of organic solvents The curve of the pK/sub a/ versus percent composition is a distorted parabola. The data have been obtained potentiometrically by titrating 6-methylquinoline solutions with HCl. The values of dissociation constant were obtained from these data by a computer program written in GW-BASIC. From pKa values Gibbs's free energies DG for the respective pKa values have also been calculated. (author)

  8. Prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium: DFT and Car–Parrinello molecular dynamics study

    International Nuclear Information System (INIS)

    Dutta, Bipan; De, Rina; Chowdhury, Joydeep

    2015-01-01

    Highlights: • The tautomerism of 4-MTTN molecule in solvent water medium has been investigated. • CPMD presage the possibility of PT reactions through the solvent water medium. • Concerted PT processes in 4-MTTN have been estimated from the DFT and NBO analyses. • Percentage evolution and breaking of the concerned bonds are estimated. - Abstract: The ground state prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium has been investigated with the aid of DFT and Car–Parrinello molecular dynamics (CPMD) simulation studies. The CPMD simulations envisage the possibility of proton transfer reactions of the molecule through the solvent water medium. Probable proton transfer pathways have been predicted from the DFT calculations which are substantiated by the natural bond orbital analyses. The evolution and breaking of the concerned bonds of the molecule for different proton transfer reaction pathways are also estimated.

  9. Ions, solutes and solvents, oh my!

    Energy Technology Data Exchange (ETDEWEB)

    Kemp, Daniel David [Iowa State Univ., Ames, IA (United States)

    2009-08-01

    Modern methods in ab initio quantum mechanics have become efficient and accurate enough to study many gas-phase systems. However, chemists often work in the solution phase. The presence of solvent molecules has been shown to affect reaction mechanisms1, lower reaction energy barriers2, participate in energy transfer with the solute3 and change the physical properties of the solute4. These effects would be overlooked in simple gas phase calculations. Careful study of specific solvents and solutes must be done in order to fully understand the chemistry of the solution phase. Water is a key solvent in chemical and biological applications. The properties of an individual water molecule (a monomer) and the behavior of thousands of molecules (bulk solution) are well known for many solvents. Much is also understood about aqueous microsolvation (small clusters containing ten water molecules or fewer) and the solvation characteristics when bulk water is chosen to solvate a solute. However, much less is known about how these properties behave as the cluster size transitions from the microsolvated cluster size to the bulk. This thesis will focus on species solvated with water clusters that are large enough to exhibit the properties of the bulk but small enough to consist of fewer than one hundred solvent molecules. New methods to study such systems will also be presented.

  10. Structural transition of a homopolymer in solvents mixture

    International Nuclear Information System (INIS)

    Guettari, Moez; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh

    2008-01-01

    The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M w = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X A is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X A = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture

  11. Solvent substitution

    International Nuclear Information System (INIS)

    1990-01-01

    The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general ''Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated

  12. Solution thermodynamics of creatine monohydrate in binary (water + ethanol) solvent systems at T = (278.15 to 328.15) K

    International Nuclear Information System (INIS)

    Song, Liangcheng; Wei, Lihua; Si, Tao; Guo, Huai; Yang, Chunhui

    2016-01-01

    Highlights: • The solubilities of creatine monohydrate in (ethanol + water) mixtures were investigated. • The solubility data were well correlated by Jouyban–Acree model. • Solution thermodynamic properties were calculated. • The dissolving process of creatine monohydrate in was endothermic and entropy-driven. - Abstract: In order to optimize the crystallization process of creatine monohydrate, the solubility of creatine monohydrate in the binary (water + ethanol) mixture was measured at temperatures ranging from 278.15 K to 328.15 K using the laser monitoring technique. The solubility increased with both the temperature and the mole fraction of water in the solvent mixture. The experimental solubility was well correlated by the Jouyban–Acree model, which generated a sensitive solubility surface for creatine monohydrate. Furthermore, the thermodynamic parameters of this dissolution process were also estimated. The results showed that the dissolution process of creatine monohydrate in each solvent mixture was endothermic and entropy-driven, and that the dissolution of creatine monohydrate became much easier when the mole fraction of water in the solvent mixture increased.

  13. Solvent extraction for remediation of manufactured gas plant sites

    International Nuclear Information System (INIS)

    Luthy, R.G.; Dzombak, D.A.; Peters, C.; Ali, M.A.; Roy, S.B.

    1992-12-01

    This report presents the results of an initial assessment of the feasibility of solvent extraction for removing coal tar from the subsurface or for treating contaminated soil excavated at manufactured gas plant (MGP) sites. In situ solvent extraction would involve injection, recovery, and reclamation for reinjection of an environmentally-benign, water-miscible solvent. Accelerated dissolution and removal of coaltar from the subsurface might be desirable as a remedial approach if excavation is not practical (e.g., the site underlies facilities in current use), direct pumping of coal tar is ineffective, and bioremediation is not feasible because of the presence of high concentrations of coal tar. Both laboratory experiments and engineering evaluations were performed to provide a basis for the initial feasibility assessment. Laboratory work included identification and evaluation of promising solvents, measurement of fundamental properties of coal tar-solvent-water systems, and measurement of rates of dissolution of coal tar in porous media into flowing solvent-water solutions. Engineering evaluations involved identification of common hydrogeologic features and contaminant distributions at MGP sites, and identification and evaluation of possible injection-recovery well deployment schemes. A coupled flow-chemistry model was developed for simulation of the in situ process and evaluation of the well deployment schemes. Results indicate that in situsolvent extraction may be able to recover a significant amount of coal tar from the subsurface within a reasonable time frame (on the order of one year or so) provided that subsurface conditions are conducive to process implementation. Some important implementation issues remain to be addressed

  14. Permeability of commercial solvents through living human skin

    DEFF Research Database (Denmark)

    Ursin, C; Hansen, C M; Van Dyk, J W

    1995-01-01

    A procedure has been developed for measuring the steady state rate of permeation of commercial solvents through living human skin. To get the most consistent results, it was necessary with some solvents to normalize the solvent permeation rate of a given skin sample with its [3H]water permeation...... rate. For other solvents this was not necessary, so the un-normalized data were used. High [3H]water permeation rate also was used as a criterion for "defective" skin samples that gave erroneous permeability rates, especially for solvents having slow permeability. The linearity of the steady state data...... was characterized by calculation of the "percent error of the slope." The following permeability rates (g/m2h) of single solvents were measured: dimethyl sulfoxide (DMSO), 176; N-methyl-2-pyrrolidone, 171; dimethyl acetamide, 107; methyl ethyl ketone, 53; methylene chloride, 24; [3H]water, 14.8; ethanol, 11...

  15. Application of non-aqueous solvents to batteries. I Physicochemical properties of propionitrile/water two-phase solvent relevant to zinc-bromine batteries

    Science.gov (United States)

    Singh, P.; White, K.; Parker, A. J.

    1983-11-01

    The properties of bromine/propionitrile solution are investigated with a view to its use as an electrolyte in zinc-bromine batteries which use circulating electrolyte. The solution, which forms a two-phase system with water, has higher conductivity than the oils formed by complexation of bromine with organic salts such as N,N-methoxymethyl methylpiperidinium bromide and N,N-ethyl methylmorpholinium bromide. The activity of bromine in the aqueous phase of the bromine-propionitrile/water, two-phase system is very low; thus, coulombic efficiencies greater than 85 percent are achieved. Zinc-bromine batteries containing this solvent system show good charge/discharge characteristics.

  16. Solubility and Standard Gibb's energies of transfer of alkali metal perchlorates, tetramethyl- and tetraethylammonium from water to aqua-acetone solvents

    International Nuclear Information System (INIS)

    Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.

    1996-01-01

    Solubilities of KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 M 5 ) 4 NClO 4 in water and water-acetone mixtures are determined by the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metal perchlorates are found by conductometric method. Solubility products and standard Gibbs energies of transfer of corresponding electrolytes from water into water-acetone solvents are calculated. The character of transfer Gibbs energy dependence on solvent composition is explained by preferred solvation of cations by acetone molecules and anions-by water molecules. Features of tetraalkyl ammonium ions are explained by large changes in energy of cavity formation for these ions

  17. Structural transition of a homopolymer in solvents mixture

    Energy Technology Data Exchange (ETDEWEB)

    Guettari, Moez [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)], E-mail: gtarimoez@yahoo.fr; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)

    2008-07-01

    The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M{sub w} = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X{sub A} is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X{sub A} = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture.

  18. Measurement and prediction of aromatic solute distribution coefficients for aqueous-organic solvent systems. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, J.R.; Luthy, R.G.

    1984-06-01

    Experimental and modeling activities were performed to assess techniques for measurement and prediction of distribution coefficients for aromatic solutes between water and immiscible organic solvents. Experiments were performed to measure distribution coefficients in both clean water and wastewater systems, and to assess treatment of a wastewater by solvent extraction. The theoretical portions of this investigation were directed towards development of techniques for prediction of solute-solvent/water distribution coefficients. Experiments were performed to assess treatment of a phenolic-laden coal conversion wastewater by solvent extraction. The results showed that solvent extraction for recovery of phenolic material offered several wastewater processing advantages. Distribution coefficients were measured in clean water and wastewater systems for aromatic solutes of varying functionality with different solvent types. It was found that distribution coefficients for these compounds in clean water systems were not statistically different from distribution coefficients determined in a complex coal conversion process wastewater. These and other aromatic solute distribution coefficient data were employed for evaluation of modeling techniques for prediction of solute-solvent/water distribution coefficients. Eight solvents were selected in order to represent various chemical classes: toluene and benzene (aromatics), hexane and heptane (alkanes), n-octanol (alcohols), n-butyl acetate (esters), diisopropyl ether (ethers), and methylisobutyl ketone (ketones). The aromatic solutes included: nonpolar compounds such as benzene, toluene and naphthalene, phenolic compounds such as phenol, cresol and catechol, nitrogenous aromatics such as aniline, pyridine and aminonaphthalene, and other aromatic solutes such as naphthol, quinolinol and halogenated compounds. 100 references, 20 figures, 34 tables.

  19. Measurement of the quantity of water in organic solvents by infrared absorption an measurement of the dielectric constants

    International Nuclear Information System (INIS)

    Desnoyer, M.

    1959-06-01

    Some chemical methods for the analysis of the quantity of water in solvents are first described, their object being the determination of the maximum error for cases where the water content is less than 1 per cent. - The first part of the work consists in describing infrared spectrometry as applied to the analysis of water in carbon tetrachloride, chloroform aniline, acetone and dioxane. A method based on isotopic exchange between heavy and light water is used on the one hand for determining the solubility of water in carbon tetrachloride and on the other hand for establishing standard solutions (sensitivity of the method). - In the second part the dielectric constant of water solvent solutions is measured. A table is presented giving the precision obtained by the two principal methods. These are comparable and further than that the appearance of the spectra suggests an interpretation of the anomalies observed in calibration curves obtained by the dielectric constant method. (author) [fr

  20. Solvent substitution

    Energy Technology Data Exchange (ETDEWEB)

    1990-01-01

    The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated.

  1. Molecular dynamics simulations of a flexible polyethylene: a protein-like behaviour in a water solvent

    International Nuclear Information System (INIS)

    Kretov, D.A.; Kholmurodov, Kh.T.

    2005-01-01

    We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized general-purpose DL P OLY code and the generic DREIDING force field. The MD simulations were performed on the parallel computers and special-purpose MDGRAPE-2 machine

  2. Presence and importance of organochlorine solvents and other compounds in Germany's groundwater and drinking water.

    Science.gov (United States)

    Dieter, H H; Kerndorff, H

    1993-01-01

    Organochlorine compounds are widely used in Germany although the inland production of chlorinated solvents has greatly decreased since 1985. Data on groundwater contamination are incomplete, but there are some regional data sets from the States (Länder). Approximately 25% of the groundwater samples contain more than 1 microgram/l of a single solvent, the most prominent ones being tri- and tetrachloroethene, 1,1,1-trichloroethane and dichloromethane, but also chloroform. The most important causes for contaminations of the groundwater are unprotected storage and leaking sewage systems. Abandoned waste sites are, besides chlorinated compounds, also a source of many other contaminants. A ranking procedure according to their exposure potential (concentration, incidence, toxicology) is proposed. The compound of greatest concern is vinyl chloride, which is formed from tri- and tetrachloroethene under reducing conditions in the subsoil. The most important contaminant in drinking water is tetrachloroethene followed by 1,1,1-trichloroethane and trichloroethane. Chlorobenzene may also be present on occasion, while only about 20% of the finished drinking waters contain more chloroform after treatment than before. Only about 10% of all analyses of drinking water derived from groundwater shows the presence of organochlorine solvents and most of these show total concentrations less than 2 micrograms/l. The degradation product, vinyl chloride, was found up to now only in different groundwaters. To stabilize and to improve the situation, which still is much more favorable for drinking than for groundwater, precautions are going to be taken which should assure that these and other problematic substances which endanger water are used only in closed systems and rigid safety measures be imposed on their disposal and transport.

  3. Effect of Dielectric Properties of a Solvent-Water Mixture Used in Microwave-Assisted Extraction of Antioxidants from Potato Peels

    Directory of Open Access Journals (Sweden)

    Ashutosh Singh

    2014-02-01

    Full Text Available The dielectric properties of a methanol-water mixture were measured at different temperatures from 20 to 80 °C at two frequencies 915 MHz and 2450 MHz. These frequencies are most commonly used on industrial and domestic scales respectively. In this study, the dielectric properties of a methanol-water mixture were found to be dependent on temperature, solvent concentration, and presence of plant matrix. Linear and quadratic equations were developed to establish the dependency between factors. At 2450 MHz, the dielectric constant of methanol-water mixtures was significantly affected by concentration of methanol rather than by temperature, whereas the dielectric loss factor was significantly affected by temperature rather than by methanol concentration. Introduction of potato peel led to an increase in the effect of temperature on the dielectric properties of the methanol fractions. At 915 MHz, both the dielectric properties were significantly affected by the increase in temperature and solvent concentration, while the presence of potato peel had no significant effect on the dielectric properties. Statistical analysis of the dissipation factor at 915 and 2450 MHz revealed that both temperature and solvent concentration had a significant effect on it, whereas introduction of potato peels at 915 MHz reduced the effect of temperature as compared to 2450 MHz. The total phenolic yield of the microwave-assisted extraction process was significantly affected by the solvent concentration, the dissipation factor of the methanol-water mixture and the extraction time.

  4. Human telomere sequence DNA in water-free and high-viscosity solvents: G-quadruplex folding governed by Kramers rate theory.

    Science.gov (United States)

    Lannan, Ford M; Mamajanov, Irena; Hud, Nicholas V

    2012-09-19

    Structures formed by human telomere sequence (HTS) DNA are of interest due to the implication of telomeres in the aging process and cancer. We present studies of HTS DNA folding in an anhydrous, high viscosity deep eutectic solvent (DES) comprised of choline choride and urea. In this solvent, the HTS DNA forms a G-quadruplex with the parallel-stranded ("propeller") fold, consistent with observations that reduced water activity favors the parallel fold, whereas alternative folds are favored at high water activity. Surprisingly, adoption of the parallel structure by HTS DNA in the DES, after thermal denaturation and quick cooling to room temperature, requires several months, as opposed to less than 2 min in an aqueous solution. This extended folding time in the DES is, in part, due to HTS DNA becoming kinetically trapped in a folded state that is apparently not accessed in lower viscosity solvents. A comparison of times required for the G-quadruplex to convert from its aqueous-preferred folded state to its parallel fold also reveals a dependence on solvent viscosity that is consistent with Kramers rate theory, which predicts that diffusion-controlled transitions will slow proportionally with solvent friction. These results provide an enhanced view of a G-quadruplex folding funnel and highlight the necessity to consider solvent viscosity in studies of G-quadruplex formation in vitro and in vivo. Additionally, the solvents and analyses presented here should prove valuable for understanding the folding of many other nucleic acids and potentially have applications in DNA-based nanotechnology where time-dependent structures are desired.

  5. Can green solvents be alternatives for thermal stabilization of collagen?

    Science.gov (United States)

    Mehta, Ami; Rao, J Raghava; Fathima, Nishter Nishad

    2014-08-01

    "Go Green" campaign is gaining light for various industrial applications where water consumption needs to be reduced. To resolve this, industries have adopted usage of green, organic solvents, as an alternative to water. For leather making, tanning industry consumes gallons of water. Therefore, for adopting green solvents in leather making, it is necessary to evaluate its influence on type I collagen, the major protein present in the skin matrix. The thermal stability of collagen from rat tail tendon fiber (RTT) treated with seven green solvents namely, ethanol, ethyl lactate, ethyl acetate, propylene carbonate, propylene glycol, polyethylene glycol-200 and heptane was determined using differential scanning calorimetry (DSC). Crosslinking efficiency of basic chromium sulfate and wattle on RTT in green solvents was determined. DSC thermograms show increase in thermal stability of RTT collagen against heat with green solvents (>78°C) compared to water (63°C). In the presence of crosslinkers, RTT demonstrated thermal stability >100°C in some green solvents, resulting in increased intermolecular forces between collagen, solvent and crosslinkers. The significant improvement in thermal stability of collagen potentiates the capability of green solvents as an alternative for water. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Separation by solvent extraction

    International Nuclear Information System (INIS)

    Holt, C.H. Jr.

    1976-01-01

    In a process for separating fission product values from U and Pu values contained in an aqueous solution, an oxidizing agent is added to the solution to secure U and Pu in their hexavalent state. The aqueous solution is contacted with a substantially water-immiscible organic solvent with agitation while the temperature is maintained at from -1 to -2 0 C until the major part of the water present is frozen. The solid ice phase is continuously separated as it is formed and a remaining aqueous liquid phase containing fission product values and a solvent phase containing Pu and U values are separated from each other. The last obtained part of the ice phase is melted and added to the separated liquid phase. The resulting liquid is treated with a new supply of solvent whereby it is practically depleted of U and Pu

  7. Water quality criteria for colored smokes: Solvent Yellow 33, Final report. [Contains glossary

    Energy Technology Data Exchange (ETDEWEB)

    Davidson, K.A.; Hovatter, P.S.

    1987-11-01

    The available data on the environmental fate, aquatic toxicity, and mammalian toxicity of Solvent Yellow 33, a quinoline dye used in colored smoke grenades, were reviewed. The US Environmental Protection Agency (USEPA) guidelines were used in an attempt to generate water quality criteria for the protection of aquatic life and its use and of human health. 87 refs., 2 figs., 13 tabs.

  8. Determination and modeling of the solubility of (limonin in methanol or acetone + water) binary solvent mixtures at T = 283.2 K to 318.2 K

    International Nuclear Information System (INIS)

    Fan, Jie-Ping; Zheng, Bing; Liao, Dan-Dan; Yu, Jia-Xin; Cao, Ya-Hui; Zhang, Xue-Hong; Zhu, Jian-Hang

    2016-01-01

    Highlights: • The solubilities of limonin were measured in the binary solvent mixtures methanol + water and acetone + water. • The solubility data were correlated by nine models. • The solubility of limonin had a maximum point at 0.9 mol fraction of acetone in acetone + water mixtures. - Abstract: The solubility of limonin in the binary solvent mixtures (methanol + water) and (acetone + water) with various initial mole fractions of methanol or acetone was measured by high-performance liquid chromatography (HPLC) at different temperatures ranging from 283.2 K to 318.2 K. The solubility of limonin increased with increasing initial mole fraction of methanol in (methanol + water) mixtures, whereas it had a maximum point at 0.9 mol fraction of acetone in (acetone + water) mixtures. The solubility of limonin increased with increasing temperature in the two binary solvent mixtures. The solubility of limonin was correlated with temperature by the van’t Hoff model and the modified Apelblat model, and the fitting results showed that the modified Apelblat model had better correlation. The CNIBS/Redlich–Kister model and the simplified CNIBS/Redlich–Kister model were used to correlate the solubility data with the initial solvent composition, the results show that the CNIBS/Redlich–Kister model reveals better agreement with the experimental values. Furthermore, to illustrate the effects of both temperature and initial solvent composition on the changes in the solubility of limonin, the solubility values were fitted by the Jouyban–Acree, van’t Hoff–Jouyban–Acree, modified Apelblat–Jouyban–Acree, Ma and Sun models. Among the five models, the Jouyban–Acree model give the best correlation results for (methanol + water) binary solvent mixtures, while the experimental solubility in the (acetone + water) system was most accurately correlated by the van’t Hoff–Jouyban–Acree model.

  9. Fabrication of porous ethyl cellulose microspheres based on the acetone-glycerin-water ternary system: Controlling porosity via the solvent-removal mode.

    Science.gov (United States)

    Murakami, Masahiro; Matsumoto, Akihiro; Watanabe, Chie; Kurumado, Yu; Takama, Masashi

    2015-08-01

    Porous ethyl cellulose (EC) microspheres were prepared from the acetone-glycerin-water ternary system using an oil/water (O/W)-type emulsion solvent extraction method. The O/ W type emulsion was prepared using acetone dissolved ethyl cellulose as an oil phase and aqueous glycerin as a water phase. The effects of the different solvent extraction modes on the porosity of the microspheres were investigated. The specific surface area of the porous EC microspheres was estimated by the gas adsorption method. When the solvent was extracted rapidly by mixing the emulsion with water instantaneously, porous EC microspheres with a maximum specific surface area of 40.7±2.1 m2/g were obtained. On the other hand, when water was added gradually to the emulsion, the specific surface area of the fabricated microspheres decreased rapidly with an increase in the infusion period, with the area being 25-45% of the maximum value. The results of an analysis of the ternary phase diagram of the system suggested that the penetration of water and glycerin from the continuous phase to the dispersed phase before solidification affected the porosity of the fabricated EC microspheres.

  10. Solvent extraction of thorium(IV) with dibutyldithiophosphoric acid in various organic solvents

    International Nuclear Information System (INIS)

    Curtui, M.; Haiduc, I.

    1994-01-01

    The extraction of thorium(IV) from perchlorate solutions with di-n-butyldithiophosphoric acid (HBudtp) in various organic solvents occurs through an ion exchange mechanism. The extracted species in the organic phase is an eight-coordinate complex Th(Budtp) 4 . The higher values of the distribution ratio obtained in HBudtp-benzene-water system than in HBudtp-n-butanol-water system are explained by higher solubility of the complex species in nonpolar solvents. The position of the extraction curves in the pH-range lower than 0.7 reduces the complexation of thorium(IV) with Budtp - in the aqueous phase and also the hydrolysis process. (author) 8 refs.; 4 figs.; 1 tab

  11. Anchoring Tri(8-QuinolinolatoIron Onto Sba-15 for Partial Oxidation of Benzyl Alcohol Using Water as the Solvent

    Directory of Open Access Journals (Sweden)

    Yang Xiaoyuan

    2014-09-01

    Full Text Available Tri(8-quinolinolatoiron complex immobilized onto SBA-15 catalyst has been synthesized through a stepwise procedure. The characterization results indicated that the BET surface area, total pore volume and average pore width decrease after stepwise modification of SBA-15, while the structure keeps intact. Catalytic tests showed that FeQ3-SBA-15 catalyzes the oxidation reaction well with 34.8% conversion of benzyl alcohol and 74.7% selectivity to benzaldehyde when water is used as the solvent after 1 h reaction. In addition, homogeneous catalyst tri(8-quinolinolatoiron exhibits very bad catalytic behavior using water as the solvent.

  12. A Novel Mechanism for Chemical Sensing Based on Solvent-Fluorophore-Substrate Interaction: Highly Selective Alcohol and Water Sensor with Large Fluorescence Signal Contrast.

    Science.gov (United States)

    Chung, Kyeongwoon; Yang, Da Seul; Jung, Jaehun; Seo, Deokwon; Kwon, Min Sang; Kim, Jinsang

    2016-10-06

    Differentiation of solvents having similar physicochemical properties, such as ethanol and methanol, is an important issue of interest. However, without performing chemical analyses, discrimination between methanol and ethanol is highly challenging due to their similarity in chemical structure as well as properties. Here, we present a novel type of alcohol and water sensor based on the subtle differences in interaction among solvent analytes, fluorescent organic molecules, and a mesoporous silica gel substrate. A gradual change in the chemical structure of the fluorescent diketopyrrolopyrrole (DPP) derivatives alters their interaction with the substrate and solvent analyte, which creates a distinct intermolecular aggregation of the DPP derivatives on the silica gel substrate depending on the solvent environment and produces a change in the fluorescence color and intensity as a sensory signal. The devised sensor device, which is fabricated with simple drop-casting of the DPP derivative solutions onto a silica gel substrate, exhibited a completely reversible fluorescence signal change with large fluorescence signal contrast, which allows selective solvent detection by simple optical observation with the naked eye under UV light. Superior selectivity of the alcohol and water sensor system, which can clearly distinguish among ethanol, methanol, ethylene glycol, and water, is demonstrated.

  13. Thermodynamic properties of L-Theanine in different solvents

    International Nuclear Information System (INIS)

    Zhou, Fuli; Hou, Baohong; Tao, Xiaolong; Hu, Xiaoxue; Huang, Qiaoyin; Zhang, Zaixiang; Wang, Yongli; Hao, Hongxun

    2017-01-01

    Highlights: • The solubility data of L-Theanine in different solvents were measured by using an equilibrium method. • Several models were used to correlate the experimental solubility data. • The mixing thermodynamic properties were calculated. - Abstract: The solubility data of L-Theanine in pure water and three kinds of water + organic solvent mxitures were measured in temperature ranges from (278.15 to 13.15) K by using an equilibrium method. The results show that the solubility of L-Theanine increases with the increasing of temperature in all selected solvents. The modified Apelblat equation and the λ-h model were applied to correlate the solubility data in pure water, while the modified Apelblat equation, the λ-h model, the NRTL model and the Jouyban–Acree model were applied to correlate the solubility data in binary solvent mixtures. Furthermore, the mixing thermodynamic properties of L-Theanine in different solvents were also calculated based on the NRTL model and experimental solubility data.

  14. Permeability of commercial solvents through living human skin

    DEFF Research Database (Denmark)

    Ursin, C; Hansen, C M; Van Dyk, J W

    1995-01-01

    A procedure has been developed for measuring the steady state rate of permeation of commercial solvents through living human skin. To get the most consistent results, it was necessary with some solvents to normalize the solvent permeation rate of a given skin sample with its [3H]water permeation...... rate. For other solvents this was not necessary, so the un-normalized data were used. High [3H]water permeation rate also was used as a criterion for "defective" skin samples that gave erroneous permeability rates, especially for solvents having slow permeability. The linearity of the steady state data...... of DMSO and octyl acetate were measured. No octyl acetate was detected and the permeability of DMSO was proportional to its mole fraction in the mixture. The effect of two hours of solvent exposure on the viability of skin (based on DNA synthesis) was measured and found to be very dependent on the solvent....

  15. Thermodynamics of the amalgam cells {l_brace}Cs-amalgam|CsX (m)|AgX|Ag{r_brace} (X=Cl, Br, I) and primary medium effects in (methanol+water) (acetonitrile+water), and (1,4-dioxane+water) solvent mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Falciola, Luigi [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: luigi.falciola@unimi.it; Longoni, Giorgio [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy); Mussini, Patrizia R. [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: patrizia.mussini@unimi.it; Mussini, Torquato [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: torquato.mussini@unimi.it

    2006-06-15

    The potential difference E of the amalgam cell {l_brace}Cs{sub x}Hg{sub 1-x}|CsX (m)|AgX|Ag{r_brace} (X=Cl, Br, I) has been measured as a function of the mole fraction x{sub Cs} of Cs metal in amalgams and of the molality m of CsX in (methanol+water) (acetonitrile+water), and (1,4-dioxane+water) solvent mixtures containing up to 0.75 mass fraction of the organic component, at the temperature 298.15K. The respective standard molal potential differences E{sub m}{sup o} have been determined together with the relevant activity coefficients {gamma}{sub +}/- as functions of the CsX molality. The found E{sub m}{sup o} values show a parabolic decrease with increasing proportion of the organic component in the solvent mixture. Analysis of the relevant primary medium effects upon CsX shows that the CsX transfer from the standard state in water to the standard state in the (aqueous+organic) mixture is always unfavoured, and the acetonitrile is the least unfavoured co-solvent studied. Analysis of the primary medium effect upon CsI in terms of Feakins and French's theory leads to a primary hydration number close to zero, which is consistent with the results of supplementary EXAFS experiments on Cs{sup +} and I{sup -} in (acetonitrile+water) solvent mixtures.

  16. Effect of water treatment under ultrasonic irradiation on the solubilities of coals in a CS{sub 2}/NMP mixed solvent

    Energy Technology Data Exchange (ETDEWEB)

    Chan-Min Liu; Zhi-Min Zong; Ji-Xian Jia; Yao-Guo Huang; Hong Zhang; Bin Huang; Xian-Yong Wei [China University of Mining and Technology, Xuzhou (China). School of Chemical Engineering

    2007-07-01

    Five Chinese coals were subject to water treatment (WT) at 75{sup o}C under ultrasonic irradiation (UI). The resulting water-extractable fraction (WEF) in the aqueous solution was extracted with benzene. The treated and untreated coals were extracted with a CS{sub 2}/NMP mixed solvent (1:1 by vol) under UI at room temperature. The results show that only small amount of WEF is extractable with benzene and that WT increases coal solubility in the CS{sub 2}/NMP mixed solvent only to small extent. 6 refs., 2 figs., 1 tab.

  17. Selective solvent extraction of oils

    Energy Technology Data Exchange (ETDEWEB)

    1938-04-09

    In the selective solvent extraction of naphthenic base oils, the solvent used consists of the extract obtained by treating a paraffinic base oil with a selective solvent. The extract, or partially spent solvent is less selective than the solvent itself. Selective solvents specified for the extraction of the paraffinic base oil are phenol, sulphur dioxide, cresylic acid, nitrobenzene, B:B/sup 1/-dichlorethyl ether, furfural, nitroaniline and benzaldehyde. Oils treated are Coastal lubricating oils, or naphthenic oils from the cracking, or destructive hydrogenation of coal, tar, lignite, peat, shale, bitumen, or petroleum. The extraction may be effected by a batch or counter-current method, and in the presence of (1) liquefied propane, or butane, or naphtha, or (2) agents which modify the solvent power such as, water, ammonia, acetonitrile, glycerine, glycol, caustic soda or potash. Treatment (2) may form a post-treatment effected on the extract phase. In counter-current treatment in a tower some pure selective solvent may be introduced near the raffinate outlet to wash out any extract therefrom.

  18. Effects of solvent concentration and composition on protein dynamics: 13C MAS NMR studies of elastin in glycerol-water mixtures.

    Science.gov (United States)

    Demuth, Dominik; Haase, Nils; Malzacher, Daniel; Vogel, Michael

    2015-08-01

    We use (13)C CP MAS NMR to investigate the dependence of elastin dynamics on the concentration and composition of the solvent at various temperatures. For elastin in pure glycerol, line-shape analysis shows that larger-scale fluctuations of the protein backbone require a minimum glycerol concentration of ~0.6 g/g at ambient temperature, while smaller-scale fluctuations are activated at lower solvation levels of ~0.2 g/g. Immersing elastin in various glycerol-water mixtures, we observe at room temperature that the protein mobility is higher for lower glycerol fractions in the solvent and, thus, lower solvent viscosity. When decreasing the temperature, the elastin spectra approach the line shape for the rigid protein at 245 K for all studied samples, indicating that the protein ceases to be mobile on the experimental time scale of ~10(-5) s. Our findings yield evidence for a strong coupling between elastin fluctuations and solvent dynamics and, hence, such interaction is not restricted to the case of protein-water mixtures. Spectral resolution of different carbon species reveals that the protein-solvent couplings can, however, be different for side chain and backbone units. We discuss these results against the background of the slaving model for protein dynamics. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Influence of organic solvents on interfacial water at surfaces of silica gel and partially silylated fumed silica

    International Nuclear Information System (INIS)

    Turov, V.V.; Gun'ko, V.M.; Tsapko, M.D.; Bogatyrev, V.M.; Skubiszewska-Zieba, J.; Leboda, R.; Ryczkowski, J.

    2004-01-01

    The effects of organic solvents (dimethylsulfoxide-d 6 (DMSO-d 6 ), chloroform-d, acetone-d 6 , and acetonitrile-d 3 ) on the properties of interfacial water at surfaces of silica gel Si-40 and partially silylated fumed silica A-380 were studied by means of the 1 H NMR spectroscopy with freezing-out of adsorbed water at 180 1 H NMR investigations were also analysed on the basis of the structural characteristics of silicas and quantum chemical calculations of the chemical shifts δ H and solvent effects. DMSO-d 6 and acetonitrile-d 3 are poorly miscible with water in silica gel pores in contrast to the bulk liquids. DMSO-d 6 and chloroform-d affect the structure of the interfacial water weaker than acetone-d 6 and acetonitrile-d 3 at amounts of liquids greater than the pore volume. Acetone-d 6 and acetonitrile-d 3 can displace water from pores under this condition. The chemical shift of protons in water adsorbed on silica gel is 3.5-6.5 ppm, which corresponds to the formation of two to four hydrogen bonds per molecule. Water adsorbed on partially silylated fumed silica has two 1 H NMR signals at 5 and 1.1-1.7 ppm related to different structures (droplets and small clusters) of the interfacial water

  20. Interfacial micromorphological differences in hybrid layer formation between water- and solvent-based dentin bonding systems.

    Science.gov (United States)

    Gregoire, Geneviève L; Akon, Bernadette A; Millas, Arlette

    2002-06-01

    Many dentin bonding systems of different compositions, and in particular containing different solvents, have been introduced to the market. Their effect on the quality of the interface requires clarification by means of comparative trials. This study investigated micromorphological differences in hybrid layer formation with a variety of commercially available water- or solvent-based dentin bonding products and their recommended compomers. Five bonding systems were used on groups of 10 teeth each as follows: group I, acetone-based system used with 36% phosphoric acid; group II, a different acetone-based system containing nano-sized particles for filler loading and used with a non-rinsing conditioner containing maleic acid; group III, the acetone-based system of group II used with 36% phosphoric acid (the only difference in the treatment for groups II and III was the acid etching system); group IV, a mixed-solvent-based system (water/ethanol) used with 37% phosphoric acid; and group V, a water-based system used with 37% phosphoric acid. Each bonding system was covered with the recommended compomer. Class I occlusal preparations were made in extracted teeth and restored with one of the above systems. Five specimens of each group were studied with optical microscopy after staining. Scanning electron microscopy was used to examine the interface of the bonding system/dentin of the other 5 teeth in each group. The optical microscopy measurements were made with a 10 x 10 reticle. A micron mark with scale was used for the scanning electron microscope. All measurements were made in microm. The following criteria were used to define a good interface: absence of voids between the different parts of the interface, uniformity of the hybrid layer, good opening of the tubuli orifices, and tag adherence to the tubuli walls. Morphological differences were found at the interface depending on dentin treatment and adhesive composition. The acetone-containing systems were associated

  1. Solvent-assisted dispersive solid-phase extraction: A sample preparation method for trace detection of diazinon in urine and environmental water samples.

    Science.gov (United States)

    Aladaghlo, Zolfaghar; Fakhari, Alireza; Behbahani, Mohammad

    2016-09-02

    In this research, a sample preparation method termed solvent-assisted dispersive solid-phase extraction (SA-DSPE) was applied. The used sample preparation method was based on the dispersion of the sorbent into the aqueous sample to maximize the interaction surface. In this approach, the dispersion of the sorbent at a very low milligram level was received by inserting a solution of the sorbent and disperser solvent into the aqueous sample. The cloudy solution created from the dispersion of the sorbent in the bulk aqueous sample. After pre-concentration of the diazinon, the cloudy solution was centrifuged and diazinon in the sediment phase dissolved in ethanol and determined by gas chromatography-flame ionization detector. Under the optimized conditions (pH of solution=7.0, Sorbent: benzophenone, 2%, Disperser solvent: ethanol, 500μL, Centrifuge: centrifuged at 4000rpm for 3min), the method detection limit for diazinon was 0.2, 0.3, 0.3 and 0.3μgL(-1) for distilled water, lake water, waste water and urine sample, respectively. Furthermore, the pre-concentration factor was 363.8, 356.1, 360.7 and 353.38 in distilled water, waste water, lake water and urine sample, respectively. SA-DSPE was successfully used for trace monitoring of diazinon in urine, lake and waste water samples. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Investigation of the Use of a Bio-Derived Solvent for Non-Solvent-Induced Phase Separation (NIPS Fabrication of Polysulfone Membranes

    Directory of Open Access Journals (Sweden)

    Xiaobo Dong

    2018-05-01

    Full Text Available Organic solvents, such as N-methyl-2-pyrrolidone (NMP and dimethylacetamide (DMAc, have been traditionally used to fabricate polymeric membranes. These solvents may have a negative impact on the environment and human health; therefore, using renewable solvents derived from biomass is of great interest to make membrane fabrication sustainable. Methyl-5-(dimethylamino-2-methyl-5-oxopentanoate (Rhodiasolv PolarClean is a bio-derived, biodegradable, nonflammable and nonvolatile solvent. Polysulfone is a commonly used polymer to fabricate membranes due to its thermal stability, strong mechanical strength and good chemical resistance. From cloud point curves, PolarClean showed potential to be a solvent for polysulfone. Membranes prepared with PolarClean were investigated in terms of their morphology, porosity, water permeability and protein rejection, and were compared to membranes prepared with traditional solvents. The pores of polysulfone/PolarClean membranes were sponge-like, and the membranes displayed higher water flux values (176.0 ± 8.8 LMH along with slightly higher solute rejection (99.0 ± 0.51%. On the other hand, PSf/DMAc membrane pores were finger-like with lower water flux (63.1 ± 12.4 LMH and slightly lower solute rejection (96 ± 2.00% when compared to PSf/PolarClean membranes.

  3. Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential

    International Nuclear Information System (INIS)

    Zhou Shiqi

    2005-01-01

    A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.

  4. Multi-residue method for determination of 58 pesticides, pharmaceuticals and personal care products in water using solvent demulsification dispersive liquid-liquid microextraction combined with liquid chromatography-tandem mass spectrometry.

    Science.gov (United States)

    Caldas, Sergiane Souza; Rombaldi, Caroline; Arias, Jean Lucas de Oliveira; Marube, Liziane Cardoso; Primel, Ednei Gilberto

    2016-01-01

    A rapid and efficient sample pretreatment using solvent-based de-emulsification dispersive liquid-liquid microextraction (SD-DLLME) coupled with liquid chromatography-tandem mass spectrometry (LC-MS/MS) was studied for the extraction of 58 pharmaceuticals and personal care products (PPCPs) and pesticides from water samples. Type and volume of extraction and disperser solvents, pH, salt addition, amount of salt and type of demulsification solvent were evaluated. Limits of quantification (LOQ) in the range from 0.0125 to 1.25 µg L(-1) were reached, and linearity was in the range from the LOQ of each compound to 25 μg L(-1). Recoveries ranged from 60% to 120% for 84% of the compounds, with relative standard deviations lower than 29%. The proposed method demonstrated, for the first time, that sample preparation by SD-DLLME with determination by LC-MS/MS can be successfully used for the simultaneous extraction of 32 pesticides and 26 PPCPs from water samples. The entire procedure, including the extraction of 58 organic compounds from the aqueous sample solution and the breaking up of the emulsion after extraction with water, rather than with an organic solvent, was environmentally friendly. In addition, this technique was less expensive and faster than traditional techniques. Finally, the analytical method under study was successfully applied to the analysis of all 58 pesticides and PPCPs in surface water samples. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. Protein-solvent preferential interactions, protein hydration, and the modulation of biochemical reactions by solvent components.

    Science.gov (United States)

    Timasheff, Serge N

    2002-07-23

    Solvent additives (cosolvents, osmolytes) modulate biochemical reactions if, during the course of the reaction, there is a change in preferential interactions of solvent components with the reacting system. Preferential interactions can be expressed in terms of preferential binding of the cosolvent or its preferential exclusion (preferential hydration). The driving force is the perturbation by the protein of the chemical potential of the cosolvent. It is shown that the measured change of the amount of water in contact with protein during the course of the reaction modulated by an osmolyte is a change in preferential hydration that is strictly a measure of the cosolvent chemical potential perturbation by the protein in the ternary water-protein-cosolvent system. It is not equal to the change in water of hydration, because water of hydration is a reflection strictly of protein-water forces in a binary system. There is no direct relation between water of preferential hydration and water of hydration.

  6. Nonhazardous solvent composition and method for cleaning metal surfaces

    International Nuclear Information System (INIS)

    Googin, J.M.; Simandl, R.F.; Thompson, L.M.

    1993-01-01

    A solvent composition for displacing greasy and oily contaminants as well as water and/or aqueous residue from metallic surfaces, especially surfaces of radioactive materials so that such surfaces can be wiped clean of the displaced contaminants, water and/or aqueous residue. The solvent composition consists essentially of a blend of nonpolar aliphatic hydrocarbon solvent having a minimum flash point of about 140 F and 2 to 25 volume percent of a polar solvent having a flash point sufficiently high so as to provide the solvent composition with a minimum flash point of at least 140 F. The solvent composition is nonhazardous so that when it is used to clean the surfaces of radioactive materials the waste in the form of paper or cloth wipes, lab coats and the like used in the cleaning operation is not considered to be mixed waste composed of a hazardous solvent and a radioactive material

  7. Influence of different water-ethanol solvent systems on the spectroscopic and physico-chemical properties of the macrocyclic compounds pheophytin and chlorophyll a

    International Nuclear Information System (INIS)

    Moreira, Leonardo M.; Rodrigues, Maira R.; Oliveira, Hueder P. M. de; Lima, Adriana; Soares, Rafael R. S.; Batistela, Vagner R.; Gerola, Adriana P.; Hioka, Noboru; Severino, Divinomar; Baptista, Mauricio S.; Machado, Antonio Eduardo da Hora

    2010-01-01

    This work focus on the influence of solvent on the photophysical properties of chlorophyll a and pheophytin. Both compounds are related to the photosynthesis process and are considered prototypes of photosensitizers in Photodynamic Therapy. Fluorescence measurements were developed using water/ethanol mixtures at different compositions, since both solvents could be employed in biological applications. The spectroscopic properties of these compounds undergo profound changes depending on water content in the ethanol due to auto-aggregation processes. The major hydrophobicity and the lower dielectric constant of ethanol when compared with water precluded significantly the auto-aggregation process of these compounds. (author)

  8. Efficient sample preparation method based on solvent-assisted dispersive solid-phase extraction for the trace detection of butachlor in urine and waste water samples.

    Science.gov (United States)

    Aladaghlo, Zolfaghar; Fakhari, Alireza; Behbahani, Mohammad

    2016-10-01

    In this work, an efficient sample preparation method termed solvent-assisted dispersive solid-phase extraction was applied. The used sample preparation method was based on the dispersion of the sorbent (benzophenone) into the aqueous sample to maximize the interaction surface. In this approach, the dispersion of the sorbent at a very low milligram level was achieved by inserting a solution of the sorbent and disperser solvent into the aqueous sample. The cloudy solution created from the dispersion of the sorbent in the bulk aqueous sample. After pre-concentration of the butachlor, the cloudy solution was centrifuged and butachlor in the sediment phase dissolved in ethanol and determined by gas chromatography with flame ionization detection. Under the optimized conditions (solution pH = 7.0, sorbent: benzophenone, 2%, disperser solvent: ethanol, 500 μL, centrifuged at 4000 rpm for 3 min), the method detection limit for butachlor was 2, 3 and 3 μg/L for distilled water, waste water, and urine sample, respectively. Furthermore, the preconcentration factor was 198.8, 175.0, and 174.2 in distilled water, waste water, and urine sample, respectively. Solvent-assisted dispersive solid-phase extraction was successfully used for the trace monitoring of butachlor in urine and waste water samples. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Solvent cleaning system and method for removing contaminants from solvent used in resin recycling

    Science.gov (United States)

    Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA

    2009-01-06

    A two step solvent and carbon dioxide based system that produces essentially contaminant-free synthetic resin material and which further includes a solvent cleaning system for periodically removing the contaminants from the solvent so that the solvent can be reused and the contaminants can be collected and safely discarded in an environmentally safe manner.

  10. Solvent extraction: the coordination chemistry behind extractive metallurgy.

    Science.gov (United States)

    Wilson, A Matthew; Bailey, Phillip J; Tasker, Peter A; Turkington, Jennifer R; Grant, Richard A; Love, Jason B

    2014-01-07

    The modes of action of the commercial solvent extractants used in extractive hydrometallurgy are classified according to whether the recovery process involves the transport of metal cations, M(n+), metalate anions, MXx(n-), or metal salts, MXx into a water-immiscible solvent. Well-established principles of coordination chemistry provide an explanation for the remarkable strengths and selectivities shown by most of these extractants. Reagents which achieve high selectivity when transporting metal cations or metal salts into a water-immiscible solvent usually operate in the inner coordination sphere of the metal and provide donor atom types or dispositions which favour the formation of particularly stable neutral complexes that have high solubility in the hydrocarbons commonly used in recovery processes. In the extraction of metalates, the structures of the neutral assemblies formed in the water-immiscible phase are usually not well defined and the cationic reagents can be assumed to operate in the outer coordination spheres. The formation of secondary bonds in the outer sphere using, for example, electrostatic or H-bonding interactions are favoured by the low polarity of the water-immiscible solvents.

  11. Aminosilicone solvent recovery methods and systems

    Science.gov (United States)

    Spiry, Irina Pavlovna; Perry, Robert James; Wood, Benjamin Rue; Singh, Surinder Prabhjot; Farnum, Rachel Lizabeth; Genovese, Sarah Elizabeth

    2018-02-13

    The present invention is directed to aminosilicone solvent recovery methods and systems. The methods and systems disclosed herein may be used to recover aminosilicone solvent from a carbon dioxide containing vapor stream, for example, a vapor stream that leaves an aminosilicone solvent desorber apparatus. The methods and systems of the invention utilize a first condensation process at a temperature from about 80.degree. C. to about 150.degree. C. and a second condensation process at a temperature from about 5.degree. C. to about 75.degree. C. The first condensation process yields recovered aminosilicone solvent. The second condensation process yields water.

  12. Influence of organic solvents on interfacial water at surfaces of silica gel and partially silylated fumed silica

    Energy Technology Data Exchange (ETDEWEB)

    Turov, V.V.; Gun' ko, V.M.; Tsapko, M.D.; Bogatyrev, V.M.; Skubiszewska-Zieba, J.; Leboda, R.; Ryczkowski, J

    2004-05-15

    The effects of organic solvents (dimethylsulfoxide-d{sub 6} (DMSO-d{sub 6}), chloroform-d, acetone-d{sub 6}, and acetonitrile-d{sub 3}) on the properties of interfacial water at surfaces of silica gel Si-40 and partially silylated fumed silica A-380 were studied by means of the {sup 1}H NMR spectroscopy with freezing-out of adsorbed water at 180solvent effects. DMSO-d{sub 6} and acetonitrile-d{sub 3} are poorly miscible with water in silica gel pores in contrast to the bulk liquids. DMSO-d{sub 6} and chloroform-d affect the structure of the interfacial water weaker than acetone-d{sub 6} and acetonitrile-d{sub 3} at amounts of liquids greater than the pore volume. Acetone-d{sub 6} and acetonitrile-d{sub 3} can displace water from pores under this condition. The chemical shift of protons in water adsorbed on silica gel is 3.5-6.5 ppm, which corresponds to the formation of two to four hydrogen bonds per molecule. Water adsorbed on partially silylated fumed silica has two {sup 1}H NMR signals at 5 and 1.1-1.7 ppm related to different structures (droplets and small clusters) of the interfacial water.

  13. Large-scale enzymatic production of natural flavour esters in organic solvent with continuous water removal.

    Science.gov (United States)

    Gubicza, L; Kabiri-Badr, A; Keoves, E; Belafi-Bako, K

    2001-11-30

    A new, large-scale process was developed for the enzymatic production of low molecular weight flavour esters in organic solvent. Solutions for the elimination of substrate and product inhibitions are presented. The excess water produced during the process was continuously removed by hetero-azeotropic distillation and esters were produced at yields of over 90%.

  14. Measurement and correlation of solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures

    International Nuclear Information System (INIS)

    Wang, Jinxiu; Xie, Chuang; Yin, Qiuxiang; Tao, Linggang; Lv, Jun; Wang, Yongli; He, Fang; Hao, Hongxun

    2016-01-01

    Highlights: • Solubility of cefmenoxime hydrochloride in pure and binary solvents was determined. • The experimental solubility data were correlated by thermodynamic models. • A model was employed to calculate the melting temperature of cefmenoxime hydrochloride. • Mixing thermodynamic properties of cefmenoxime hydrochloride were calculated. - Abstract: The solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures was measured at temperatures from (283.15 to 313.15) K by using the UV spectroscopic method. The results reveal that the solubility of cefmenoxime hydrochloride increases with increasing temperature in all solvent selected. The solubility of cefmenoxime hydrochloride reaches its maximum value when the mole fraction of isopropanol is 0.2 in the binary solvent mixtures of (isopropanol + water). The modified Apelblat equation and the NRTL model were successfully used to correlate the experimental solubility in pure solvents while the modified Apelblat equation, the CNIBS/R–K model and the Jouyban–Acree model were applied to correlate the solubility in binary solvent mixtures. In addition, the mixing thermodynamic properties of cefmenoxime hydrochloride in different solvents were also calculated based on the NRTL model and experimental solubility data.

  15. Phase equilibria of didecyldimethylammonium nitrate ionic liquid with water and organic solvents

    International Nuclear Information System (INIS)

    Domanska, Urszula; Lugowska, Katarzyna; Pernak, Juliusz

    2007-01-01

    The phase diagrams for binary mixtures of an ammonium ionic liquid, didecyldimethylammonium nitrate, [DDA][NO 3 ], with: alcohols (propan-1-ol, butan-1-ol, octan-1-ol, and decan-1-ol): hydrocarbons (toluene, propylbenzene, hexane, and hexadecane) and with water were determined in our laboratory. The phase equilibria were measured by a dynamic method from T 220 K to either the melting point of the ionic liquid, or to the boiling point of the solvent. A simple liquidus curve in a eutectic system was observed for [DDA][NO 3 ] with: alcohols (propan-1-ol, butan-1-ol, and octan-1-ol); aromatic hydrocarbons (toluene and propylbenzene) and with water. (Solid + liquid) equilibria with immiscibility in the liquid phase were detected with the aliphatic hydrocarbons heptane and hexadecane and with decan-1-ol. (Liquid + liquid) equilibria for the system [DDA][NO 3 ] with hexadecane was observed for the whole mole fraction range of the ionic liquid. The observation of the upper critical solution temperature in binary mixtures of ([DDA][NO 3 ] + decan-1-ol, heptane, or hexadecane) was limited by the boiling temperature of the solvent. Characterisation and purity of the compounds were determined by elemental analysis, water content (Fisher method) and differential scanning microcalorimetry (d.s.c.) analysis. The d.s.c. method of analysis was used to determine melting temperatures and enthalpies of fusion. The thermal stability of the ionic liquid was resolved by the thermogravimetric technique-differential thermal analysis (TG-DTA) technique over a wide temperature range from (200 to 780) K. The thermal decomposition temperature of 50% of the sample was greater than 500 K. The (solid + liquid) phase equilibria, curves were correlated by means of different G Ex models utilizing parameters derived from the (solid + liquid) equilibrium. The root-mean-square deviations of the solubility temperatures for all calculated data are dependent upon the particular system and the particular

  16. Separation of ethanol and water by extractive distillation with salt and solvent as entrainer: process simulation

    Directory of Open Access Journals (Sweden)

    I. D. Gil

    2008-03-01

    Full Text Available The aim of this work is to simulate and analyze an extractive distillation process for azeotropic ethanol dehydration with ethylene glycol and calcium chloride mixture as entrainer. The work was developed with Aspen Plus® simulator version 11.1. Calculation of the activity coefficients employed to describe vapor liquid equilibrium of ethanol - water - ethylene glycol - calcium chloride system was done with the NRTL-E equation and they were validated with experimental data. The dehydration process used two columns: the main extractive column and the recovery column. The solvent to feed molar ratio S/F=0.3, molar reflux ratio RR=0.35, number of theoretical stages Ns=18, feed stage Sf=12, feed solvent stage SS=3, and feed solvent temperature TS=80 ºC, were determined to obtain a distillate with at least 99.5 % mole of ethanol. A substantial reduction in the energy consumption, compared with the conventional processes, was predicted by using ethylene glycol and calcium chloride as entrainer.

  17. Process to prepare stable trifluorostyrene containing compounds grafted to base polymers using a solvent/water mixture

    Science.gov (United States)

    Roelofs, Mark Gerrit; Yang, Zhen-Yu; Han, Amy Qi

    2010-06-15

    A fluorinated ion exchange polymer is prepared by grafting at least one grafting monomer derived from trifluorostyrene on to at least one base polymer in a organic solvent/water mixture. These ion exchange polymers are useful in preparing catalyst coated membranes and membrane electrode assemblies used in fuel cells.

  18. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  19. Effect of Different Solvents on the Measurement of Phenolics and the Antioxidant Activity of Mulberry (Morus atropurpurea Roxb.) with Accelerated Solvent Extraction.

    Science.gov (United States)

    Yang, Jiufang; Ou, XiaoQun; Zhang, Xiaoxu; Zhou, ZiYing; Ma, LiYan

    2017-03-01

    The effects of 9 different solvents on the measurement of the total phenolics and antioxidant activities of mulberry fruits were studied using accelerated solvent extraction (ASE). Sixteen to 22 types of phenolics (flavonols, flavan-3-ols, flavanol, hydroxycinnamic acids, hydroxybenzoic acids, and stilbenes) from different mulberry extracts were characterized and quantified using HPLC-MS/MS. The principal component analysis (PCA) was used to determine the suitable solvents to distinguish between different classes of phenolics. Additionally, the phenolic extraction abilities of ASE and ultrasound-assisted extraction (UAE) were compared. The highest extraction efficiency could be achieved by using 50% acidified methanol (50MA) as ASE solvents with 15.14 mg/gallic acid equivalents g dry weight of mulberry fruit. The PCA results revealed that the 50MA followed by 50% acidified acetone (50AA) was the most efficient solvent for the extraction of phenolics, particularly flavonols (627.12 and 510.31 μg/g dry weight, respectively), while water (W) was not beneficial to the extraction of all categories of phenolics. Besides, the results of 3 antioxidant capability assays (DPPH, ABTS free radical-scavenging assay, and ferric-reducing antioxidant power assay) showed that water-based organic solvents increased the antioxidant capabilities of the extracts compared with water or pure organic solvents. ASE was more suitable for the extraction of phenolics than UAE. © 2017 Institute of Food Technologists®.

  20. The Future of Polar Organometallic Chemistry Written in Bio-Based Solvents and Water.

    Science.gov (United States)

    García-Álvarez, Joaquín; Hevia, Eva; Capriati, Vito

    2018-06-19

    There is a strong imperative to reduce the release of volatile organic compounds (VOCs) into the environment, and many efforts are currently being made to replace conventional hazardous VOCs in favour of safe, green and bio-renewable reaction media that are not based on crude petroleum. Recent ground-breaking studies from a few laboratories worldwide have shown that both Grignard and (functionalised) organolithium reagents, traditionally handled under strict exclusion of air and humidity and in anhydrous VOCs, can smoothly promote both nucleophilic additions to unsaturated substrates and nucleophilic substitutions in water and other bio-based solvents (glycerol, deep eutectic solvents), competitively with protonolysis, at room temperature and under air. The chemistry of polar organometallics in the above protic media is a complex phenomenon influenced by several factors, and understanding its foundational character is surely stimulating in the perspective of the development of a sustainable organometallic chemistry. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Spin-crossover in [Fe(3-bpp)2][BF4]2 in different solvents--a dramatic stabilisation of the low-spin state in water.

    Science.gov (United States)

    Barrett, Simon A; Kilner, Colin A; Halcrow, Malcolm A

    2011-12-07

    The temperature of spin-crossover in [Fe(3-bpp)(2)][BF(4)](2) (3-bpp = 2,6-di{pyrazol-3-yl}pyridine) tends to increase in associating solvents. In particular, T(½) shifts to 60-70 K higher temperature in water compared to organic solvents.

  2. Measuring CO 2 and N 2 O Mass Transfer into GAP-1 CO 2 –Capture Solvents at Varied Water Loadings

    Energy Technology Data Exchange (ETDEWEB)

    Whyatt, Greg A.; Zwoster, Andy; Zheng, Feng; Perry, Robert J.; Wood, Benjamin R.; Spiry, Irina; Freeman, Charles J.; Heldebrant, David J.

    2017-04-12

    This paper investigates the CO2 and N2 O absorption behavior in the water-lean gamma amino propyl (GAP)-1/TEG solvent system using a wetted-wall contactor. Testing was performed on a blend of GAP-1 aminosilicone in triethylene glycol at varied water loadings in the solvent. Measurements were made with CO2 and N2 O at representative lean (0.04 mol CO2/mol alkalinity), middle (0.13 mol CO2 /mol alkalinity) and rich (0.46 mol CO2 /mol alkalinity) solvent loadings at 0, 5, 10 and 15 wt% water loadings at 40, 60 and 80C° and N2 O at (0.08-0.09 mol CO2 /mol alkalinity) at 5 wt% water at 40, 60 and 80C°. CO2 flux was found to be non-linear with respect to log mean pressure driving force (LMPD). Liquid-film mass transfer coefficients (k'g) were calculated by subtracting the gas film resistance (determined from a correlation from literature) from the overall mass transfer measurement. The resulting k'g values for CO2 and N2 O in GAP-1/TEG mixtures were found to be higher than that of 5M aqueous monoethanolamine under comparable driving force albeit at higher solvent viscosities. The k'g values for CO2 were also found to decrease with increasing solvent water content and increase with a decrease in temperature. These observations indicate that mass transfer of CO2 in GAP-1/TEG is linked to the physical solubility of CO2 , which is higher in organic solvents compared to water. This paper expands on the understanding of the unique mass transfer behavior and kinetics of CO2 capture in water-lean solvents.

  3. On-line micro-volume introduction system developed for lower density than water extraction solvent and dispersive liquid–liquid microextraction coupled with flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Anthemidis, Aristidis N.; Mitani, Constantina; Balkatzopoulou, Paschalia; Tzanavaras, Paraskevas D.

    2012-01-01

    Highlights: ► A dispersive liquid–liquid micro extraction method for lead and copper determination. ► A micro-volume transportation system for extractant solvent lighter than water. ► Analysis of natural water samples. - Abstract: A simple and fast preconcentration/separation dispersive liquid–liquid micro extraction (DLLME) method for metal determination based on the use of extraction solvent with lower density than water has been developed. For this purpose a novel micro-volume introduction system was developed enabling the on-line injection of the organic solvent into flame atomic absorption spectrometry (FAAS). The effectiveness and efficiency of the proposed system were demonstrated for lead and copper preconcentration in environmental water samples using di-isobutyl ketone (DBIK) as extraction solvent. Under the optimum conditions the enhancement factor for lead and copper was 187 and 310 respectively. For a sample volume of 10 mL, the detection limit (3 s) and the relative standard deviation were 1.2 μg L −1 and 3.3% for lead and 0.12 μg L −1 and 2.9% for copper respectively. The developed method was evaluated by analyzing certified reference material and it was applied successfully to the analysis of environmental water samples.

  4. Remediation of Contaminated Soils by Solvent Flushing

    NARCIS (Netherlands)

    Augustijn, Dionysius C.M.; Jessup, Ron E.; Rao, P. Suresh C.; Wood, A. Lynn

    1994-01-01

    Solvent flushing is a potential technique for remediating a waste disposal/spill site contaminated with organic chemicals. This technique involves the injection of a solvent mixture (e.g., water plus alcohols) that enhances contaminant solubility, reduces the retardation factor, and increases the

  5. Effect of extraction solvents on polyphenols and antioxidant activity of medicinal halophytes

    International Nuclear Information System (INIS)

    Qasim, M.; Aziz, I.; Gul, B.

    2016-01-01

    This study was conducted to determine the most effective solvent for extraction of polyphenols and antioxidant activity of medicinally important coastal halophytes (Thespesia populneoides, Salvadora persica, Ipomoea pes-caprae, Suaeda fruticosa and Pluchea lanceolata) known for high antioxidant potential. Five different solvents (water, 80% methanol, 80% ethanol, acetone and chloroform) were used to quantify polyphenols including total phenolic (TPC), total flavonoid (TFC) and proanthocyanidin contents (PC) and antioxidant capacity using DPPH radical scavenging and Ferric reducing antioxidant power (FRAP) activities. Among solvents of different polarities 80% methanol appeared most effective for polyphenol extraction. Thespesia populneoides had the highest polyphenols (TPC, TFC and PC) followed by Salvadora persica. Highest antioxidant activity was also found in T. populneoides and S. persica using the same solvent (80% methanol) which appeared better than synthetic antioxidants (BHA and BHT). The correlation analyses of each solvent showed strong to weak relationships among all studied parameters with maximum values (r and R2) in methanol followed by ethanol and water. Weaker correlation of acetone and chloroform indicates low capacity of these solvents both for polyphenol extraction and antioxidant activity. Our results reveal that aqueous methanol extracts of coastal halophytes had comparatively higher antioxidant activity than commercial antioxidants which indicate both their prospective efficacy and potential to replace synthetic derivatives from edible and medicinal products. (abstract)

  6. Molar enthalpy of mixing and refractive indices of choline chloride-based deep eutectic solvents with water

    International Nuclear Information System (INIS)

    Ma, Chunyan; Guo, Yanhua; Li, Dongxue; Zong, Jianpeng; Ji, Xiaoyan; Liu, Chang

    2017-01-01

    Highlights: • Molar enthalpy of mixing and refractive indices for binary mixtures of different deep eutectic solvents with water. • The Redlich–Kister equation and the NRTL model was used to fit the experimental data. • The NRTL model with fitted parameters were used to predict the vapour pressure and compared with experimental data. - Abstract: The molar enthalpies of mixing were measured for binary systems of choline chloride-based deep eutectic solvents (glycerol, ethylene glycol and malonic acid) with water at 298.15 K and 308.15 K, and atmospheric pressure with an isothermal calorimeter. Refractive indices were also measured at 303.15 K and atmospheric pressure. The binary mixtures of {chcl/glycerol (1:2) + water, chcl/ethylene glycol (1:2) + water} showed exothermic behaviour over the entire range of composition, while the binary mixture of {chcl/malonic acid (1:1) + water} showed endothermic behaviour at first and then changed to be exothermic with the increasing content of chcl/malonic acid (1:1). Experimental refractive indices were fitted with the Redlich–Kister equation, and experimental molar enthalpies of mixing were correlated with the Redlich–Kister equation and the non-random two-liquid (NRTL) model. The NRTL model with the fitted parameters was used to predict the vapour pressures of these three mixtures. For mixtures of {chcl/glycerol (1:2) + water} and {chcl/ethylene glycol (1:2) + water}, the predicted vapour pressures agreed well with the experimental results from the literature. While for mixture of {chcl/malonic acid (1:1) + water}, the predicted vapour pressures showed deviation at the high concentration of chcl/malonic acid (1:1), and this was probably because of the complex molecular interaction between chcl/malonic acid (1:1) and water.

  7. Controlling Actinide Hydration in Mixed Solvent Systems: Towards Tunable Solvent Systems to Close the Fuel Cycle

    International Nuclear Information System (INIS)

    Clark, Sue B.

    2016-01-01

    The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.

  8. Controlling Actinide Hydration in Mixed Solvent Systems: Towards Tunable Solvent Systems to Close the Fuel Cycle

    Energy Technology Data Exchange (ETDEWEB)

    Clark, Sue B. [Washington State Univ., Pullman, WA (United States). Dept. of Chemistry

    2016-10-31

    The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.

  9. (Liquid + liquid) equilibria for ternary mixtures of (water + propionic acid + organic solvent) at T = 303.2 K

    International Nuclear Information System (INIS)

    Ghanadzadeh, H.; Ghanadzadeh Gilani, A.; Bahrpaima, Kh.; Sariri, R.

    2010-01-01

    Experimental tie-line results and phase diagrams were obtained for the ternary systems of {water + propionic acid + organic solvent (cyclohexane, toluene, and methylcyclohexane)} at T = 303.2 K and atmospheric pressure. The organic solvents were two cycloaliphatic hydrocarbons (i.e., cyclohexane and methylcyclohexane) and an aromatic hydrocarbon (toluene). The experimental tie-lines values were also compared with those calculated by the UNIQUAC and NRTL models. The consistency of the values of the experimental tie-lines was determined through the Othmer-Tobias and Hands plots. Distribution coefficients and separation factors were evaluated over the immiscibility regions and a comparison of the extracting capabilities of the solvents was made with respect to distribution coefficients and separation factors. The Kamlet LSER model was applied to correlate distribution coefficients and separation factors in these ternary systems. The LSER model values showed a good regression to the experimental results.

  10. Natural deep eutectic solvents as new potential media for green technology

    International Nuclear Information System (INIS)

    Dai, Yuntao; Spronsen, Jaap van; Witkamp, Geert-Jan; Verpoorte, Robert; Choi, Young Hae

    2013-01-01

    Highlights: ► Natural products were used as a source for deep eutectic solvents and ionic liquids. ► We define own chemical and physical properties of natural deep eutectic solvents. ► Interaction between natural deep eutectic solvents and solutes was confirmed by NMR. ► The developed natural deep eutectic solvents were applied as green media. - Abstract: Developing new green solvents is one of the key subjects in Green Chemistry. Ionic liquids (ILs) and deep eutectic solvents, thus, have been paid great attention to replace current harsh organic solvents and have been applied to many chemical processing such as extraction and synthesis. However, current ionic liquids and deep eutectic solvents have still limitations to be applied to a real chemical industry due to toxicity against human and environment and high cost of ILs and solid state of most deep eutectic solvents at room temperature. Recently we discovered that many plant abundant primary metabolites changed their state from solid to liquid when they were mixed in proper ratio. This finding made us hypothesize that natural deep eutectic solvents (NADES) play a role as alternative media to water in living organisms and tested a wide range of natural products, which resulted in discovery of over 100 NADES from nature. In order to prove deep eutectic feature the interaction between the molecules was investigated by nuclear magnetic resonance spectroscopy. All the tested NADES show clear hydrogen bonding between components. As next step physical properties of NADES such as water activity, density, viscosity, polarity and thermal properties were measured as well as the effect of water on the physical properties. In the last stage the novel NADES were applied to the solubilization of wide range of biomolecules such as non-water soluble bioactive natural products, gluten, starch, and DNA. In most cases the solubility of the biomolecules evaluated in this study was greatly higher than water. Based on the

  11. Natural deep eutectic solvents as new potential media for green technology

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Yuntao [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands); Spronsen, Jaap van; Witkamp, Geert-Jan [Laboratory for Process Equipment, Delft University of Technology, Delft (Netherlands); Verpoorte, Robert [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands); Choi, Young Hae, E-mail: y.choi@chem.leidenuniv.nl [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands)

    2013-03-05

    Highlights: ► Natural products were used as a source for deep eutectic solvents and ionic liquids. ► We define own chemical and physical properties of natural deep eutectic solvents. ► Interaction between natural deep eutectic solvents and solutes was confirmed by NMR. ► The developed natural deep eutectic solvents were applied as green media. - Abstract: Developing new green solvents is one of the key subjects in Green Chemistry. Ionic liquids (ILs) and deep eutectic solvents, thus, have been paid great attention to replace current harsh organic solvents and have been applied to many chemical processing such as extraction and synthesis. However, current ionic liquids and deep eutectic solvents have still limitations to be applied to a real chemical industry due to toxicity against human and environment and high cost of ILs and solid state of most deep eutectic solvents at room temperature. Recently we discovered that many plant abundant primary metabolites changed their state from solid to liquid when they were mixed in proper ratio. This finding made us hypothesize that natural deep eutectic solvents (NADES) play a role as alternative media to water in living organisms and tested a wide range of natural products, which resulted in discovery of over 100 NADES from nature. In order to prove deep eutectic feature the interaction between the molecules was investigated by nuclear magnetic resonance spectroscopy. All the tested NADES show clear hydrogen bonding between components. As next step physical properties of NADES such as water activity, density, viscosity, polarity and thermal properties were measured as well as the effect of water on the physical properties. In the last stage the novel NADES were applied to the solubilization of wide range of biomolecules such as non-water soluble bioactive natural products, gluten, starch, and DNA. In most cases the solubility of the biomolecules evaluated in this study was greatly higher than water. Based on the

  12. The disposal of radioactive solvent waste

    International Nuclear Information System (INIS)

    Dean, B.; Baker, W.T.

    1976-01-01

    As the use of radioisotope techniques increases, laboratories are faced with the problem of disposing of considerable quantities of organic solvent and aqueous liquid wastes. Incineration or collection by a waste contractor both raise problems. Since most of the radiochemicals are preferentially water soluble, an apparatus for washing the radiochemicals out into water and discharging into the normal drainage system in a high diluted form is described. Despite the disadvantages (low efficiency, high water usuage, loss of solvent in presence of surface active agents, precipitation of phosphors from dioxan based liquids) it is felt that the method has some merit if a suitably improved apparatus can be designed at reasonable cost. (U.K.)

  13. One-step fabrication of novel superhydrophobic and superoleophilic sponge with outstanding absorbency and flame-retardancy for the selective removal of oily organic solvent from water

    Science.gov (United States)

    Xiang, Yuqian; Pang, Youyou; Jiang, Xiaomei; Huang, Jie; Xi, Fengna; Liu, Jiyang

    2018-01-01

    Absorbent materials integrated with superhydrophobicity, superoleophilicity and flame-retardancy are highly desired in the adsorption/removal of flammable oils/organic compounds as well as reducing the risk of fire and explosion. Here, one-step fabrication of novel superhydrophobic and superoleophilic sponge with outstanding absorbency and flame-retardancy was presented. Using raw melamine (ME) sponge as the supporting matrix, the formation of polydopamine (PDA) nanoaggregates via in-situ self-polymerization of high-concentrated dopamine and the covalent grafting of hydrophobic n-dodecylthiol (DT) onto PDA were combined in a feasible alkaline water/ethanol medium. As investigated by scanning electron microscopy (SEM) and X-ray energy-dispersive spectroscopy (EDS), the as-prepared ME/PDA/DT sponge possessed hierarchical structure with submicron PDA nanoaggregates containing DT motif (low surface energy) on 3D interconnected porous network. It exhibited superhydrophobic (water contact angle 157.7°) and superoleophilic (oily/organic solvent contact angle 0° properties. Owing to the highly porous structure, superhydrophobic property, chemical and mechanical stability, the ME/PDA/DT sponge exhibited outstanding absorbency properties of oily organic solvents including fast absorption kinetics, high absorption capacity, and easy reusability. Also, the ME/PDA/DT sponge could be used for one-line continuous organic solvent/water separation. More interestingly, the ME/PDA/DT sponge demonstrated improved flame-retardant property as compared to the intrinsic flame-retardant nature of the raw melamine sponge. Consequently, the risk of fire and explosion was expected to reduce when the fabricated sponge was used as an absorbent for flammable oils and organic compounds. The ease of the one-step superhydrophobic/superoleophilic modification and the promising feature of the obtained materials exhibit great potential for application in oils/organic solvents clean-up.

  14. Equilibrium solubility of carbon dioxide in the amine solvent system of (triethanolamine + piperazine + water)

    International Nuclear Information System (INIS)

    Chung, P.-Y.; Soriano, Allan N.; Leron, Rhoda B.; Li, M.-H.

    2010-01-01

    In this study, a new set of data for the equilibrium solubility of carbon dioxide in the amine solvent system that consists of triethanolamine (TEA), piperazine (PZ), and water is presented. Equilibrium solubility values were obtained at T = (313.2, 333.2, and 353.2) K and pressures up to 153 kPa using the vapour-recirculation equilibrium cell. The TEA concentrations in the considered ternary (solvent) mixture were (2 and 3) kmol . m -3 and those of PZ's were (0.5, 1.0, and 1.5) kmol . m -3 . The solubility data (CO 2 loading in the amine solution) obtained were correlated as a function of CO 2 partial pressure, system temperature, and amine composition via the modified Kent-Eisenberg model. Results showed that the model applied is generally satisfactory in representing the CO 2 absorption into mixed aqueous solutions of TEA and PZ.

  15. An overview of industrial solvent use or is there life after chlorinated solvents?

    International Nuclear Information System (INIS)

    Green, B.

    1991-01-01

    Everyone using industrial chemicals has been affected by the fire- storm of new regulations governing solvent use. How will companies currently using hazardous solvents prepare for the changes ahead? What will the impact be on commonly used industrial solvents? What effect are environmental pressures having on solvent use and disposal? Are the responsible individuals in your company up-to-date on phase-out schedules? This paper is written for an audience of compliance coordinators, consultants, production engineers and corporate management. In it, the either addresses the above questions and discusses the specific products affected. The author reviews currently available alternatives to chlorinated and hazardous solvents and introduces a simple system for rating alternatives. The program also includes a discussion of solvent minimization programs and worker reeducation

  16. Handbook of organic solvent properties

    CERN Document Server

    Smallwood, Ian

    2012-01-01

    The properties of 72 of the most commonly used solvents are given, tabulated in the most convenient way, making this book a joy for industrial chemists to use as a desk reference. The properties covered are those which answer the basic questions of: Will it do the job? Will it harm the user? Will it pollute the air? Is it easy to handle? Will it pollute the water? Can it be recovered or incinerated? These are all factors that need to be considered at the early stages of choosing a solvent for a new product or process.A collection of the physical properties of most commonly used solvents, their

  17. COMPARISON OF SORPTION ENERGTICS FOR HYDROPHOBIC ORGANIC CHEMICALS BY SYNTHETIC AND NATURAL SORBENTS FROM METHANOL/WATER SOLVENT MIXTURES

    Science.gov (United States)

    Reversed-phase liquid chromatography (RPLC) was used to investigate the thermodynamics and mechanisms of hydrophobic organic chemical (HOC) retention from methanol/water solvent mixtures. The enthalpy-entropy compensation model was used to infer that the hydro- phobic sorptive me...

  18. Solvent - solute interaction

    International Nuclear Information System (INIS)

    Urbanczyk, A.; Kalinowski, M.K.

    1983-01-01

    The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)

  19. An off-on Fluorescent Sensor for Detecting a Wide Range of Water Content in Organic Solvents

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kanghyeon; Lee, Wanjin; Kim, Jae Nyoung; Kim, Hyung Jin [Chonnam National Univ., Gwangju (Korea, Republic of)

    2013-08-15

    This paper describes the synthesis and water sensing properties of a fluorescent photoinduced electron transfer (PET) sensor (5) with an extended operating sensing range. The 1,8-naphthalimide derivative (5) attached with a piperazine group and a carboxylic group was synthesized and applied as a fluorescent water sensor in water-miscible organic solvents. The fluorescence intensity of the dye 5 increased with increasing water content up to 80% (v/v) and the fluorescence intensities were enhanced 45-, 67- and 122-fold in aqueous EtOH, DMF and DMSO solutions, respectively. In aqueous acetone solution, the enhancement of the fluorescence intensities was somewhat lower (30-fold) but the response range was wider (0-90%, v/v)

  20. The Effect of Solvents, Acetone, Water, and Ethanol, on the Morphological and Optical Properties of ZnO Nanoparticles Prepared by Microwave

    Directory of Open Access Journals (Sweden)

    Phindile B. Khoza

    2012-01-01

    Full Text Available HDA-capped ZnO nanoparticles were prepared by solvothermal method using solvents of different polarities. A number of parameters were kept constant such as temperature, pressure, time, and pH while solvents were varied, that is, water, ethanol, and acetone. The TEM was used for the structural properties and morphologies such as spheres, mixture of rods, and spheres and stars were obtained in ethanol, acetone, and water, respectively, in a given reaction time of 15 minutes. Both ethanol and acetone gave rods with high aspect ratio primarily because of the lengths of the rods. Water and ethanol have the hydroxyl groups which interact with nanoparticles from nucleation, growth, and termination giving rise to nonspherical shapes. The hydroxyl group promotes growth in a nonuniform way resulting in stars and rods. The optical features were typical of ZnO nanoparticles with excitonic peaks in the range 368 to 374 nm from their absorption spectra. The XRD patterns of the particles gave the most stable form of ZnO which is the hexagonal phase, with high degree of crystallinity and with the 101 plane predominant in all solvents.

  1. Microbial process for the preparation of acetic acid as well as solvent for its extraction from the fermentation broth

    Science.gov (United States)

    Gaddy, James L.; Clausen, Edgar C.; Ko, Ching-Whan; Wade, Leslie E.; Wikstrom, Carl V.

    2002-01-01

    A modified water-immiscible solvent useful in the extraction of acetic acid from aqueous streams is a substantially pure mixture of isomers of highly branched di-alkyl amines. This solvent is substantially devoid of mono-alkyl amines and alcohols. Solvent mixtures formed of such a modified solvent with a desired cosolvent, preferably a low boiling hydrocarbon which forms an azeotrope with water are useful in the extraction of acetic acid from aqueous gaseous streams. An anaerobic microbial fermentation process for the production of acetic acid employs such solvents, under conditions which limit amide formation by the solvent and thus increase the efficiency of acetic acid recovery. Methods for the direct extraction of acetic acid and the extractive fermentation of acetic acid also employ the modified solvents and increase efficiency of acetic acid production. Such increases in efficiency are also obtained where the energy source for the microbial fermentation contains carbon dioxide and the method includes a carbon dioxide stripping step prior to extraction of acetic acid in solvent.

  2. Interaction enthalpies of solid human serum albumin with water-dioxane mixtures: comparison with water and organic solvent vapor sorption

    International Nuclear Information System (INIS)

    Sirotkin, Vladimir A.; Faizullin, Djihanguir A.

    2004-01-01

    Enthalpy changes (ΔH tot ) on the immersion of dehydrated human serum albumin (HSA) into water-dioxane mixtures have been measured using a Setaram BT-2.15 calorimeter at 298 K. Thermodynamic activity of water was varied from 0 to 1. Calorimetric results are discussed together with the FTIR-spectroscopic data on water and organic solvent vapor adsorption/desorption isotherms on solid HSA. Dioxane sorption exhibits a pronounced hysteresis. Calorimetric and dioxane desorption dependencies consist of two parts. No dioxane sorption was observed in low water activity region (a w tot values are close to zero. At water activity about 0.5 the sharp exothermic drop of the interaction enthalpy values was observed. This exothermic drop is accompanied by the sharp increase in the amount of sorbed dioxane and additional water sorption (compared with that for pure water). Dioxane adsorption branch resembles a smooth curve. In this case, solid HSA binds more than 300 mol dioxane/mol HSA at low water activities. By using a water activity-based comparison we distinguished between dioxane-assisted and dioxane-competitive effect on water sorption. The obtained results demonstrate that the hydration 'history' of solid protein is an important factor that controls as the state of protein macromolecule as well as the sorption of low-molecular organic molecules

  3. Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

    Directory of Open Access Journals (Sweden)

    Clarisse Gravina Ricci

    2018-02-01

    Full Text Available Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture “dewetting” effects and heterogeneous hydration by relying on a pre-established (i.e., guessed solvation interface. Here we focus on the Variational Implicit Solvent Method, an implicit solvent method that adds water “plasticity” back to the picture by formulating the solvation free energy as a functional of all possible solvation interfaces. We survey VISM's applications to the problem of molecular recognition and report some of the most recent efforts to tailor VISM for more challenging scenarios, with the ultimate goal of including thermal fluctuations into the framework. The advances reported herein pave the way to make VISM a uniquely successful approach to characterize complex solvation properties in the recognition and binding of large-scale biomolecular complexes.

  4. Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

    Science.gov (United States)

    Ricci, Clarisse Gravina; Li, Bo; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J. Andrew

    2018-01-01

    Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture “dewetting” effects and heterogeneous hydration by relying on a pre-established (i.e., guessed) solvation interface. Here we focus on the Variational Implicit Solvent Method, an implicit solvent method that adds water “plasticity” back to the picture by formulating the solvation free energy as a functional of all possible solvation interfaces. We survey VISM's applications to the problem of molecular recognition and report some of the most recent efforts to tailor VISM for more challenging scenarios, with the ultimate goal of including thermal fluctuations into the framework. The advances reported herein pave the way to make VISM a uniquely successful approach to characterize complex solvation properties in the recognition and binding of large-scale biomolecular complexes. PMID:29484300

  5. Solvent extraction of radionuclides from aqueous tank waste

    International Nuclear Information System (INIS)

    Bonnesen, P.V.; Sachleben, R.A.; Moyer, B.A.

    1996-01-01

    The purpose of this task is to develop an efficient solvent-extraction and stripping process for the removal of the fission products Tc-99, Sr-90, and Cs-137 from alkaline tank wastes, such as those stored at Hanford and Oak Ridge. As such, this task expands upon FY 1995's successful development of a solvent-extraction and stripping process for technetium separation from at sign e tank-waste solutions. This process has in fact already been extended to include the capability of removing both Tc and Sr simultaneously. In this form, the process has been given the name SRTALK and will be developed further in this program as a prelude to developing a system capable of removing Tc, Sr, and Cs together. Such a system could potentially simplify and improve fission-product removal from tank waste. In addition, it would possess the advantages already inherent in our Tc solvent-extraction process: No required feed adjustment, economical water stripping, low consumption of materials, and low waste volume

  6. Solvent cleanup using base-treated silica gel solid adsorbent

    International Nuclear Information System (INIS)

    Tallent, O.K.; Mailen, J.C.; Pannell, K.D.

    1984-06-01

    A solvent cleanup method using silica gel columns treated with either sodium hydroxide (NaOH) or lithium hydroxide (LiOH) has been investigated. Its effectiveness compares favorably with that of traditional wash methods. After treatment with NaOH solution, the gels adsorb HNO 3 , dibutyl phosphate (DBP), UO 2 2+ , Pu 4+ , various metal-ion fission products, and other species from the solvent. Adsorption mechanisms include neutralization, hydrolysis, polymerization, and precipitation, depending on the species adsorbed. Sodium dibutyl phosphate, which partially distributes to the solvent from the gels, can be stripped with water; the stripping coefficient ranges from 280 to 540. Adsorption rates are diffusion controlled such that temperature effects are relatively small. Recycle of the gels is achieved either by an aqueous elution and recycle sequence or by a thermal treatment method, which may be preferable. Potential advantages of this solvent cleanup method are that (1) some operational problems are avoided and (2) the amount of NaNO 3 waste generated per metric ton of nuclear fuel reprocessed would be reduced significantly. 19 references, 6 figures, 12 tables

  7. The use of Nile Red to monitor the aggregation behavior in ternary surfactant-water-organic solvent systems

    NARCIS (Netherlands)

    Stuart, MCA; van de Pas, JC; Engberts, JBFN; Pas, John C. van de

    Ternary systems of surfactants, water and organic solvents were studied by monitoring the steady-state fluorescence of the versatile solvatochromic probe Nile Red. We found not only that Nile Red can be used throughout the whole isotropic regions in the phase diagram, but also that subtle changes in

  8. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    International Nuclear Information System (INIS)

    Floris, Franca Maria; Amovilli, Claudio; Filippi, Claudia

    2014-01-01

    We investigate here the vertical n → π * and π → π * transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π * case and also improve considerably the shift for the π → π * transition

  9. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    Science.gov (United States)

    Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio

    2014-01-01

    We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π* case and also improve considerably the shift for the π → π* transition.

  10. The solvent absorption-extractive distillation (SAED) process for ethanol recovery from gas/vapor streams

    Energy Technology Data Exchange (ETDEWEB)

    Dale, M.C.

    1993-12-31

    A low energy system for ethanol recovery and dehydration has been developed. This system utilizes a solvent for (1) absorption of ethanol vapors, and then the same solvent for (2) extractive distillation. The ideal solvent for this process would have a high affinity for ethanol, and no affinity for water. Heavy alcohols such as dodecanol, and tridecanol, some phosphorals, and some fatty acids have been determined to meet the desired specifications. These solvents have the effect of making water more volatile than ethanol. Thus, a water stream is taken off initially in the dehydration column, and a near anhydrous ethanol stream is recovered from the ethanol/solvent stripper column. Thus the solvent serves dual uses (1) absorption media, and (2) dehydration media. The SAED process as conceptualized would use a solvent similar to solvents used for direct extractive separation of ethanol from aqueous ethanol solutions.

  11. Final Report - Energy Reduction and Advanced Water Removal via Membrane Solvent Extraction Technology

    Energy Technology Data Exchange (ETDEWEB)

    Reed, John; Fanselow, Dan; Abbas, Charles; Sammons, Rhea; Kinchin, Christopher

    2014-08-06

    3M and Archer Daniels Midland (ADM) collaborated with the U.S. Department of Energy (DOE) to develop and demonstrate a novel membrane solvent extraction (MSE) process that can substantially reduce energy and water consumption in ethanol production, and accelerate the fermentation process. A cross-flow membrane module was developed, using porous membrane manufactured by 3M. A pilot process was developed that integrates fermentation, MSE and vacuum distillation. Extended experiments of 48-72 hours each were conducted to develop the process, verify its performance and begin establishing commercial viability.

  12. Anti-solvent co-crystallization of carbamazepine and saccharin.

    Science.gov (United States)

    Wang, In-Chun; Lee, Min-Jeong; Sim, Sang-Jun; Kim, Woo-Sik; Chun, Nan-Hee; Choi, Guang J

    2013-06-25

    The co-crystal approach has been investigated extensively over the past decade as one of the most promising methods to enhance the dissolution properties of insoluble drug substances. Co-crystal powders are typically produced by mechanical grinding (neat or wet) or a solution method (evaporation or cooling). In this study, high-purity carbamazepine-saccharin (CBZ-SAC) co-crystals were manufactured by a novel method, anti-solvent addition. Among various solvents, methanol was found to perform well with water as the anti-solvent for the co-crystallization of CBZ and SAC. When water was added to the methanol solution of CBZ and SAC at room temperature under agitation, nucleation of CBZ-SAC co-crystals occurred within 2-3 min. Co-crystallization was complete after 30 min, giving a solid yield as high as 84.5% on a CBZ basis. The effects of initial concentrations, focusing on the SAC/CBZ ratio, were examined to establish optimal conditions. The whole anti-solvent co-crystallization process was monitored at-line via ATR-FTIR analysis of regularly sampled solutions. The nucleation and crystal growth of CBZ-SAC co-crystals were detected by a significant increase in absorption in the range of 2400-2260 cm(-1), associated with the formation of hydrogen bonds between the carbonyl group in CBZ and the N-H of SAC. When CBZ hydrates were formed as impurities during anti-solvent co-crystallization, the hydrogen bonding between methanol and water was reduced greatly, primarily due to the incorporation of water molecules into the CBZ crystal lattice. In conclusion, an anti-solvent approach can be used to produce highly pure CBZ-SAC co-crystal powders with a high solid yield. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Organic Solvent Tolerant Lipases and Applications

    Directory of Open Access Journals (Sweden)

    Shivika Sharma

    2014-01-01

    Full Text Available Lipases are a group of enzymes naturally endowed with the property of performing reactions in aqueous as well as organic solvents. The esterification reactions using lipase(s could be performed in water-restricted organic media as organic solvent(s not only improve(s the solubility of substrate and reactant in reaction mixture but also permit(s the reaction in the reverse direction, and often it is easy to recover the product in organic phase in two-phase equilibrium systems. The use of organic solvent tolerant lipase in organic media has exhibited many advantages: increased activity and stability, regiospecificity and stereoselectivity, higher solubility of substrate, ease of products recovery, and ability to shift the reaction equilibrium toward synthetic direction. Therefore the search for organic solvent tolerant enzymes has been an extensive area of research. A variety of fatty acid esters are now being produced commercially using immobilized lipase in nonaqueous solvents. This review describes the organic tolerance and industrial application of lipases. The main emphasis is to study the nature of organic solvent tolerant lipases. Also, the potential industrial applications that make lipases the biocatalysts of choice for the present and future have been presented.

  14. Processing of polymers using reactive solvents

    NARCIS (Netherlands)

    Lemstra, P.J.; Kurja, J.; Meijer, H.E.H.; Meijer, H.E.H.

    1997-01-01

    A review with many refs. on processing of polymers using reactive solvents including classification of synthetic polymers, guidelines for the selection of reactive solvents, basic aspects of processing, examples of intractable and tractable polymer/reactive solvent system

  15. Conformational and bioactivity analysis of insulin: freeze-drying TBA/water co-solvent system in the presence of surfactant and sugar.

    Science.gov (United States)

    Zhang, Yong; Deng, Yingjie; Wang, Xueli; Xu, Jinghua; Li, Zhengqiang

    2009-04-17

    Despite the extensive research into the freeze-drying of aqueous solutions of proteins, it remains unknown whether proteins can survive the lyophilization process in a water-organic co-solvent system and how the process and additives affect the structural stability and activity of the proteins. In the present study, a conformational analysis of insulin in the absence/presence of bile salt and trehalose was carried out, before and after freeze-drying of a tert-butyl alcohol (TBA)/water co-solvent system at volume ratios of TBA to water ranging from 50/50 to 0/100. The study involved the use of ultraviolet derivative and fluorescence spectroscopy, circular dichroism (CD) and Fourier transform infrared (FTIR) spectroscopy. Also the bioactivity of insulin was evaluated in vivo using the streptozotocin (STZ)-induced diabetic mice as an animal model. Initial investigations indicate that the extent of the structural change of insulin depends significantly both on the TBA content and on the concentration of additives, such as sodium deoxycholate, prior to lyophilization. This could be accounted for by the phase behavior properties of the TBA/water co-solvent system, surface denaturation together with the selective and/or forced dispersion of insulin during phase separation. Lyophilized insulin in the presence of bile salt and trehalose retained more of its bioactivity and native-like structure in the solid state compared with that in the absence of additives at various TBA/water ratios, although in all cases there was a major and reversible rearrangement of secondary structure after rehydration, except for insulin at 50% TBA (v/v). Furthermore, both lyophilization in non-eutectic systems and less structural changes in the formulation process lead to more bioactivity.

  16. EFFECT OF SOLVENTS IN WATER ON ELECTROCATALYTIC DECHLORINATION OF 2-CL BP AT A PALLADIUM MODIFIED GRANULAR-GRAPHITE ELECTRODE

    Science.gov (United States)

    Remediation of soils and sediments contaminated by polychlorinated biphenyls (PCBs) usually involves use of organic solvents because PCBs have very limited solubility in water. The resulting liquids require further treatment to degrade these toxic contaminants. Catalytic and elec...

  17. Caustic-Side Solvent Extraction: Chemical and Physical Properties of the Optimized Solvent

    Energy Technology Data Exchange (ETDEWEB)

    Delmau, L.H.

    2002-10-08

    This work was undertaken to optimize the solvent used in the Caustic Side Solvent Extraction (CSSX) process and to measure key chemical and physical properties related to its performance in the removal of cesium from the alkaline high-level salt waste stored in tanks at the Savannah River Site. The need to adjust the solvent composition arose from the prior discovery that the previous baseline solvent was supersaturated with respect to the calixarene extractant. The following solvent-component concentrations in Isopar{reg_sign} L diluent are recommended: 0.007 M calix[4]arene-bis(tert-octylbenzo-crown-6) (BOBCalixC6) extractant, 0.75 M 1-(2,2,3,3-tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-propanol (Cs-7SB) phase modifier, and 0.003 M tri-n-octylamine (TOA) stripping aid. Criteria for this selection included BOBCalixC6 solubility, batch cesium distribution ratios (D{sub Cs}), calculated flowsheet robustness, third-phase formation, coalescence rate (dispersion numbers), and solvent density. Although minor compromises within acceptable limits were made in flowsheet robustness and solvent density, significant benefits were gained in lower risk of third-phase formation and lower solvent cost. Data are also reported for the optimized solvent regarding the temperature dependence of D{sub Cs} in extraction, scrubbing, and stripping (ESS); ESS performance on recycle; partitioning of BOBCalixC6, Cs-7SB, and TOA to aqueous process solutions; partitioning of organic anions; distribution of metals; solvent phase separation at low temperatures; solvent stability to elevated temperatures; and solvent density and viscosity. Overall, the technical risk of the CSSX process has been reduced by resolving previously identified issues and raising no new issues.

  18. Effect of solvent evaporation and coagulation on morphology development of asymmetric membranes

    Science.gov (United States)

    Chandrasekaran, Neelakandan; Kyu, Thein

    2008-03-01

    Miscibility behavior of blends of amorphous polyamide (PA) and polyvinylpyrrolidone (PVP) was studied in relation to membrane formation. Dimethylsulfoxide (DMSO) and water were used as solvent and non-solvent, respectively. Differential scanning calorimetry and cloud point measurements revealed that the binary PA/PVP blends as well as the ternary PA/PVP/DMSO system were completely miscible at all compositions. However, the addition of non-solvent (water) to this ternary system has led to phase separation. Visual turbidity study was used to establish a ternary liquid-liquid phase diagram of the PA-PVP/DMSO/water system. Scanning Electron Microscopy (SEM) showed the development of finger-like and sponge-like cross sectional morphologies during coagulation. Effects of polymer concentration, PA/PVP blend ratio, solvent/non-solvent quality, and evaporation time on the resulting membrane morphology will be discussed.

  19. Development of novel zein-sodium caseinate nanoparticle (ZP)-stabilized emulsion films for improved water barrier properties via emulsion/solvent evaporation.

    Science.gov (United States)

    Wang, Li-Juan; Yin, Ye-Chong; Yin, Shou-Wei; Yang, Xiao-Quan; Shi, Wei-Jian; Tang, Chuan-He; Wang, Jin-Mei

    2013-11-20

    This work attempted to develop novel high barrier zein/SC nanoparticle (ZP)-stabilized emulsion films through microfluidic emulsification (ZPE films) or in combination with solvent (ethyl acetate) evaporation techniques (ZPE-EA films). Some physical properties, including tensile and optical properties, water vapor permeability (WVP), and surface hydrophobicity, as well as the microstructure of ZP-stabilized emulsion films were evaluated and compared with SC emulsion (SCE) films. The emulsion/solvent evaporation approach reduced lipid droplets of ZP-stabilized emulsions, and lipid droplets of ZP-stabilized emulsions were similar to or slightly lower than that of SC emulsions. However, ZP- and SC-stabilized emulsion films exhibited a completely different microstructure, nanoscalar lipid droplets were homogeneously distributed in the ZPE film matrix and interpenetrating protein-oil complex networks occurred within ZPE-EA films, whereas SCE films presented a heterogeneous microstructure. The different stabilization mechanisms against creaming or coalescence during film formation accounted for the preceding discrepancy of the microstructures between ZP-and SC-stabilized emulsion films. Interestingly, ZP-stabilized emulsion films exhibited a better water barrier efficiency, and the WVP values were only 40-50% of SCE films. A schematic representation for the formation of ZP-stabilized emulsion films was proposed to relate the physical performance of the films with their microstructure and to elucidate the possible forming mechanism of the films.

  20. Justification of the solvent choice for the industrial amizon substance production

    Directory of Open Access Journals (Sweden)

    V. A. Georgiyants

    2014-08-01

    Full Text Available INTRODUCTION In recent years, the rapid development gets implementing principles of quality management in the pharmaceutical industry. It should be noted that instead of the mechanical control of the quality associated with the chemical characteristics of pharmaceutical substances and drugs innovative ways to ensure the quality associated primarily with the understanding of the processes occurring during the manufacturing process come. Objective: To study solvent selection for the industrial production of methiodide benzyl amide isonicotinic acid substance considering the conception “Quality by design”. MATERIALS AND METHODS Solution of 0.1 moles of isonicotinic acid in 0.12 moles of benzylamine was heated at 160-185°C during 4-5 hours while distilling off water and excess benzylamine. The resulting melt - cooled isonicotinic acid benzylamide was dissolved in acetone and filtered. It was used in further synthesis without further purification. 0.1 moles of isonicotinic acid benzylamide was dissolved in0.6 litersof a suitable solvent and 0.12 mole of methyl iodide was added to the solution at room temperature. The mixture was heated at 40-50 ° C for 3-4 hours, the reaction mixture was cooled, filtered the product was dried. After calculating the aim product was recrystallized from an appropriate solvent. Isonicotinic acid benzylamide iodomethylate quantitative content was determined by acid-base titration in non-aqueous medium (fixing the endpoint - potentiometrically. The impurity content benzylamide isonicotinic acid – by HPLC. RESULTS AND DISCUSSION When solvent have been chosen we took into account previously developed scheme of laboratory synthesis. We guided primarily data about security and efficiency. The least toxic solvents conventionally used in pharmaceutical production , included 2- propanol and ethanol (limit of residual amounts of these solvents, allowable HFC substances was 0.5 % and 1 %, respectively. Therefore, these

  1. (Liquid + liquid) equilibrium data of (water + phosphoric acid + solvents) systems at T = (308.2 and 318.2) K

    International Nuclear Information System (INIS)

    Ghanadzadeh Gilani, H.; Ghanadzadeh Gilani, A.; Shekarsaraee, S.; Uslu, H.

    2012-01-01

    Highlights: ► Phase equilibria of the (water + PA + solvents) systems were investigated. ► Experimental LLE data were correlated with NRTL and UNIQUAC models. ► Distribution coefficients and separation factors were evaluated. - Abstract: Ternary equilibrium data for the mixtures of {water + phosphoric acid + organic solvent (cyclohexane, methylcyclohexane, and toluene)} were determined at T = (308.2 and 318.2) K and atmospheric pressure. Solubility data were determined by the cloud-point titration method. In order to obtain the tie-line data, the concentration of each phase was determined by acidimetric titration, the Karl–Fischer technique, and refractive index measurements. The experimental tie-line data were correlated using the UNIQUAC and NRTL models. The reliability of the experimental data was determined through the Othmer–Tobias and Hand plots. Distribution coefficients and separation factors were evaluated over the immiscibility regions. The Katritzky LSER model was applied to correlate distribution coefficients and separation factors in these ternary systems.

  2. Supramolecular solvent-based extraction of benzimidazolic fungicides from natural waters prior to their liquid chromatographic/fluorimetric determination.

    Science.gov (United States)

    Moral, Antonia; Sicilia, María Dolores; Rubio, Soledad

    2009-05-01

    A supramolecular solvent made up of vesicles of decanoic acid in the nano- and microscale regimes dispersed in a continuous aqueous phase is proposed for the extraction/preconcentration of benzimidazolic fungicides (BFs) from river and underground water samples prior to their determination by liquid chromatography (LC)/fluorimetry. The solvent is produced from the coacervation of decanoic acid aqueous vesicles by the action of tetrabutylammonium (Bu(4)N(+)). Carbendazim (CB), thiabendazole (TB) and fuberidazole (FB) are extracted on the basis of hydrophobic and pi-cation interactions and the formation of hydrogen bonds. The extraction provides high preconcentration factors (160 for CB and 190 for TB and FB), requires a short time (the procedure takes less than 20 min and several samples can be simultaneously processed) and a low sample volume (20 mL), and avoids the use of toxic organic solvents. Because of the absence of matrix interferences and the low viscosity of the extracts, these can be directly injected into the chromatographic system without the need of cleaning-up or diluting them. Recoveries are not influenced by the presence of salt concentrations up to 1 M. The proposed method provides detection limits for the determination of CB, TB and FB in natural waters of 32, 4 and 0.1 ng L(-1), respectively, and a precision, expressed as relative standard deviation (n=11) of 5.5% for CB (100 ng L(-1)), 4.0% for TB (80 ng L(-1)) and 2.5% for FB (30 ng L(-1)). Recoveries obtained by applying this approach to the analysis of river and underground water samples fortified at the ng L(-1) level are in the intervals 75-83, 95-102 and 97-101% for CB, TB and FB, respectively.

  3. Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

    Science.gov (United States)

    Xiao, Li; Luo, Ray

    2017-12-07

    We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

  4. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    Energy Technology Data Exchange (ETDEWEB)

    Floris, Franca Maria, E-mail: floris@dcci.unipi.it; Amovilli, Claudio [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); Filippi, Claudia [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2014-01-21

    We investigate here the vertical n → π{sup *} and π → π{sup *} transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π{sup *} case and also improve considerably the shift for the π → π{sup *} transition.

  5. Phase Behavior of Mixtures of Ionic Liquids and Organic Solvents

    DEFF Research Database (Denmark)

    Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

    2010-01-01

    A corresponding-states form of the generalized van der Waals equation, previously developed for mixtures of an ionic liquid and a supercritical solute, is here extended to mixtures including an ionic liquid and a solvent (water or organic). Group contributions to characteristic parameters...... are implemented, leading to an entirely predictive method for densities of mixed compressed ionic liquids. Quantitative agreement with experimental data is obtained over wide ranges of conditions. Previously, the method has been applied to solubilities of sparingly soluble gases in ionic liquids and in organic...... solvents. Here we show results for heavier and more-than-sparingly solutes such as carbon dioxide and propane in ionic liquids....

  6. Acids and bases solvent effects on acid-base strenght

    CERN Document Server

    Cox, Brian G

    2013-01-01

    Acids and bases are ubiquitous in chemistry. Our understanding of them, however, is dominated by their behaviour in water. Transfer to non-aqueous solvents leads to profound changes in acid-base strengths and to the rates and equilibria of many processes: for example, synthetic reactions involving acids, bases and nucleophiles; isolation of pharmaceutical actives through salt formation; formation of zwitter- ions in amino acids; and chromatographic separation of substrates. This book seeks to enhance our understanding of acids and bases by reviewing and analysing their behaviour in non-aqueous solvents. The behaviour is related where possible to that in water, but correlations and contrasts between solvents are also presented.

  7. Magnetic effects on the solvent properties investigated by molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Moosavi, Fatemeh, E-mail: moosavibaigi@um.ac.ir; Gholizadeh, Mostafa

    2014-03-15

    This paper investigates how an external constant magnetic field in the Z-direction affects the performance of a solvent. The molecular dynamics simulation comprised common inorganic and organic solvents including water, acetone, acetonitrile, toluene, and n-hexane at the ambient temperature and pressure. A static magnetic field applied in the simulation process is able to reduce the solvent mobility in the solution in order to enhance the solvent–solute reaction. Simulation results show that the diffusivity decreases because of increasing the effective interactions. Besides, magnetic field reduces the volume of the solvent and increases the strength of the hydrogen bonds by maximizing attractive electrostatic and vdW interactions caused by changes in the radial distribution function of the solvents. Hydrogen-bonding characteristics of solvents investigated by molecular dynamics simulations were evidence for the hydrogen bonding strength of O···H that is a more efficient intermolecular hydrogen-bonding in comparison with N···H. - Highlights: • Molecular dynamics simulation technique investigates the effect of magnetic field on transport dynamics inside the solvent bulk. • External constant magnetic field influences on intermolecular interactions, thermophysics, and transport properties of the solvents. • Applying magnetic field strengthened hydrogen bond maximizes attractive electrostatic interactions, charge distribution becomes stronger, and the molecule mobility is demoted. • The low diffusivity of the solvents in the solutions increases the performance of the interactions and promotes the interactions. • On introducing a magnetic field of flux density parallel to the Z-direction, solvent acts as an obstacle to diffusion of solutes.

  8. Solvent-shared pairs of densely charged ions induce intense but short-range supra-additive slowdown of water rotation.

    Science.gov (United States)

    Vila Verde, Ana; Santer, Mark; Lipowsky, Reinhard

    2016-01-21

    The question "Can ions exert supra-additive effects on water dynamics?" has had several opposing answers from both simulation and experiment. We address this ongoing controversy by investigating water reorientation in aqueous solutions of two salts with large (magnesium sulfate) and small (cesium chloride) effects on water dynamics using molecular dynamics simulations and classical, polarizable models. The salt models are reparameterized to reproduce properties of both dilute and concentrated solutions. We demonstrate that water rotation in concentrated MgSO4 solutions is unexpectedly slow, in agreement with experiment, and that the slowdown is supra-additive: the observed slowdown is larger than that predicted by assuming that the resultant of the extra forces induced by the ions on the rotating water molecules tilts the free energy landscape associated with water rotation. Supra-additive slow down is very intense but short-range, and is strongly ion-specific: in contrast to the long-range picture initially proposed based on experiment, we find that intense supra-additivity is limited to water molecules directly bridging two ions in solvent-shared ion pair configuration; in contrast to a non-ion-specific origin to supra-additive effects proposed from simulations, we find that the magnitude of supra-additive slowdown strongly depends on the identity of the cations and anions. Supra-additive slowdown of water dynamics requires long-lived solvent-shared ion pairs; long-lived ion pairs should be typical for salts of multivalent ions. We discuss the origin of the apparent disagreement between the various studies on this topic and show that the short-range cooperative slowdown scenario proposed here resolves the existing controversy.

  9. A thermodynamic study of complexation process between N, N'-dipyridoxylidene(1,4-butanediamine) and Cd2+ in some binary mixed solvents using conductometry

    Science.gov (United States)

    Ebrahimpoor, Sonia; Khoshnood, Razieh Sanavi; Beyramabadi, S. Ali

    2016-12-01

    Complexation of the Cd2+ ion with N, N'-dipyridoxylidene(1,4-butanediamine) Schiff base was studied in pure solvents including acetonitrile (AN), ethanol (EtOH), methanol (MeOH), tetrahydrofuran (THF), dimethylformamide (DMF), water (H2O), and various binary solvent mixtures of acetonitrile-ethanol (AN-EtOH), acetonitrile-methanol (AN-MeOH), acetonitrile-tetrahydrofuran (AN-THF), acetonitrile-dimethylformamide (AN-DMF), and acetonitrile-water (AN-H2O) systems at different temperatures using the conductometric method. The conductance data show that the stoichiometry of complex is 1: 1 [ML] in all solvent systems. A non-linear behavior was observed for changes of log K f of [Cd( N, N'-dipyridoxylidene(1,4-butanediamine)] complex versus the composition of the binary mixed solvents, which was explained in terms of solvent-solvent interactions. The results show that the thermodynamics of complexation reaction is affected by the nature and composition of the mixed solvents.

  10. Optimization of soy isoflavone extraction with different solvents using the simplex-centroid mixture design.

    Science.gov (United States)

    Yoshiara, Luciane Yuri; Madeira, Tiago Bervelieri; Delaroza, Fernanda; da Silva, Josemeyre Bonifácio; Ida, Elza Iouko

    2012-12-01

    The objective of this study was to optimize the extraction of different isoflavone forms (glycosidic, malonyl-glycosidic, aglycone and total) from defatted cotyledon soy flour using the simplex-centroid experimental design with four solvents of varying polarity (water, acetone, ethanol and acetonitrile). The obtained extracts were then analysed by high-performance liquid chromatography. The profile of the different soy isoflavones forms varied with different extractions solvents. Varying the solvent or mixture used, the extraction of different isoflavones was optimized using the centroid-simplex mixture design. The special cubic model best fitted to the four solvents and its combination for soy isoflavones extraction. For glycosidic isoflavones extraction, the polar ternary mixture (water, acetone and acetonitrile) achieved the best extraction; malonyl-glycosidic forms were better extracted with mixtures of water, acetone and ethanol. Aglycone isoflavones, water and acetone mixture were best extracted and total isoflavones, the best solvents were ternary mixture of water, acetone and ethanol.

  11. Accelerated solvent extraction (ASE) - a fast and automated technique with low solvent consumption for the extraction of solid samples (T12)

    International Nuclear Information System (INIS)

    Hoefler, F.

    2002-01-01

    Full text: Accelerated solvent extraction (ASE) is a modern extraction technique that significantly streamlines sample preparation. A common organic solvent as well as water is used as extraction solvent at elevated temperature and pressure to increase extraction speed and efficiency. The entire extraction process is fully automated and performed within 15 minutes with a solvent consumption of 18 ml for a 10 g sample. For many matrices and for a variety of solutes, ASE has proven to be equivalent or superior to sonication, Soxhlet, and reflux extraction techniques while requiring less time, solvent and labor. First ASE has been applied for the extraction of environmental hazards from solid matrices. Within a very short time ASE was approved by the U.S. EPA for the extraction of BNAs, PAHs, PCBs, pesticides, herbicides, TPH, and dioxins from solid samples in method 3545. Especially for the extraction of dioxins the extraction time with ASE is reduced to 20 minutes in comparison to 18 h using Soxhlet. In food analysis ASE is used for the extraction of pesticide and mycotoxin residues from fruits and vegetables, the fat determination and extraction of vitamins. Time consuming and solvent intensive methods for the extraction of additives from polymers as well as for the extraction of marker compounds from herbal supplements can be performed with higher efficiencies using ASE. For the analysis of chemical weapons the extraction process and sample clean-up including derivatization can be automated and combined with GC-MS using an online ASE-APEC-GC system. (author)

  12. Nonlocal Poisson-Fermi model for ionic solvent.

    Science.gov (United States)

    Xie, Dexuan; Liu, Jinn-Liang; Eisenberg, Bob

    2016-07-01

    We propose a nonlocal Poisson-Fermi model for ionic solvent that includes ion size effects and polarization correlations among water molecules in the calculation of electrostatic potential. It includes the previous Poisson-Fermi models as special cases, and its solution is the convolution of a solution of the corresponding nonlocal Poisson dielectric model with a Yukawa-like kernel function. The Fermi distribution is shown to be a set of optimal ionic concentration functions in the sense of minimizing an electrostatic potential free energy. Numerical results are reported to show the difference between a Poisson-Fermi solution and a corresponding Poisson solution.

  13. Novel Paradigm Supercapacitors V: Significance of Organic Polar Solvents and Salt Identities

    Science.gov (United States)

    2017-06-01

    146 E. DISCUSSION OF VARIABLES ..........................................................146 1. Viscosity and Density...146 Table 77. Kinematic Viscosity and Density of Water and Tested Solvents...surface area per unit mass, or unit volume [22]. Examples of this material include carbon, conductive clays , some metal and oxides and graphene. These

  14. Assessing the Impact of Chlorinated-Solvent Sites on Metropolitan Groundwater Resources

    OpenAIRE

    Brusseau, Mark L.; Narter, Matthew

    2013-01-01

    Chlorinated-solvent compounds are among the most common groundwater contaminants in the U.S.A. The majority of the many sites contaminated by chlorinated-solvent compounds are located in metropolitan areas, and most such areas have one or more chlorinated-solvent contaminated sites. Thus, contamination of groundwater by chlorinated-solvent compounds may pose a potential risk to the sustainability of potable water supplies for many metropolitan areas. The impact of chlorinated-solvent sites on...

  15. SCOPE OF VARIOUS SOLVENTS AND THEIR EFFECTS ON SOLVOTHERMAL SYNTHESIS OF Ni-BTC

    Directory of Open Access Journals (Sweden)

    Farrukh Israr

    2016-07-01

    Full Text Available Ni-BTC (BTC = 1,3,5-benzene tricarboxylate metal organic framework (MOF was synthesized using different solvent conditions. Solvent mixtures of water/N,N-dimethylformamide (DMF, water/ethanol, and water/ethanol/DMF were used for the reactions with or without a variety of bases at 160 ºC for 48 hours. Even with same green crystals, prepared MOFs show all different BET surface areas and different XRD patterns. The highest BET surface area of the crystals was 850 m2/g obtained from water/DMF solvent with NH4OH as a base. The measured surface areas of the crystals follows the order of Ni-BTC(water/DMF-NH4OH > Ni-BTC(water/DMF-TMA > Ni-BTC(water/DMF > Ni-BTC(water/DMF-Pyridine> Ni-BTC(water/ethanol> Ni-BTC(water/DMF-aniline> Ni-BTC(water/DMF-NaOH.

  16. Measurement and correlation of solubility of xylitol in binary water+ethanol solvent mixtures between 278.00 K and 323.00K

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhanzhong; Wang, Qian; Liu, Xiangshan; Fang, Wenzhi; Li, Yan; Xiao, Huazhi [Tianjin University, Tianjin (China)

    2013-04-15

    The solubility of xylitol in ethanol+water solvent mixtures was measured at temperatures ranging from 278.00 K to 323.00 K at atmospheric pressure by using a laser technique. The results of these measurements were correlated by the combined nearly ideal binary solvent CNIBS/Redlich-Kister equation. The experimental solubility and correlation equation in this work can be used as essential data and models in the purification process of xylitol. The variant 2 in the CNIBS/R-K models was confirmed to be more adaptable to predict solubility of xylitol in binary ethanol+water system. Using the experimentally measured solubilities, the thermodynamic properties of dissolution of xylitol, such as Gibbs energy, molar enthalpy of dissolution, and molar entropy of dissolution, were calculated.

  17. The stability of high-Tc BSCCO/Ag superconducting microcomposites in water, some inorganic solutions and organic solvents

    International Nuclear Information System (INIS)

    Gao, W.; Chen, J.; Yang, C.O.; McNabb, D.; Sande, J. vander

    1992-01-01

    Bi(Pb)-Sr-Ca-Cu-O/Ag (BSCCO/Ag) superconducting microcomposites with zero-resistance temperatures from 102 to 108 K and critical current densities of ∝600 A/cm 2 at 77 K were produced by oxidation and annealling of metallic precursor alloys. The stabilities and degradation behavior of BSCCO/Ag specimens in various environments were studied by a combination of mass loss measurement, electrical transport measurement and microstructural observation. The environmental conditions used in the present work were moist air, distilled water, aqueous solutions of NaCl, NaOH and acetic acid, and organic solvents methanol and acetone. Although there is a general tendency toward a decrease in critical current density after a long exposure to most of the testing conditions, the specimens containing a high percent of Ag (≥70 wt.%) showed very little decrease in Tc and J c up to 200 days of exposure in moist air and distilled water, and up to 20 days in NaCl solution, methanol and acetone. It was found that the superconducting ''2223'' phase is stable in water, neutral solutions and the organic solvents, reacts very slowly with basic solutions, and dissolves rapidly in acidic solutions. Some non-superconducting Ca-rich oxides dissolve in water and neutral and basic solutions and therefore damage the connection of the superconducting grains in low-Ag containing specimens. The excellent stability of the BSCCO/Ag superconducting microcomposites containing high Ag provides an important advantage for their potential industrial application. (orig.)

  18. Solvent and ion-pairing effects on the chlorine kinetic isotope effect of t-butyl chloride

    International Nuclear Information System (INIS)

    McCord, B.R.

    1986-01-01

    The solvolysis of t-butyl chloride and 1-adamantyl chloride was measured in mixtures of aqueous 2,2,2-trifluoroethanols and in mixtures of aqueous ethanols. The KIEs for t-butyl chloride at 25 0 C in 94% TFE/water, and 60% ethanol/water (solvent mixtures with similar polarity) were 1.0097 and 1.0104 respectively. Further investigations showed a KIE of 1.0104 in 50% ethanol/water and 1.0105 in 100% ethanol while the isotope effect in the fluorinated ethanols rose from 1.0094 in 99% TFE/water to 1.0101 in 70% ethanol/water. The KIE in all these solvents were shown to be directly proportional to the nucleophilicity of the solvent and indicates nucleophilic attack on an ion pair. The similar KIE of t-butyl chloride in the ethanol/water solvents was found to support the contention that solvent polarity exerts a minimal effect on the chlorine KIE

  19. High throughput research and evaporation rate modeling for solvent screening for ethylcellulose barrier membranes in pharmaceutical applications.

    Science.gov (United States)

    Schoener, Cody A; Curtis-Fisk, Jaime L; Rogers, True L; Tate, Michael P

    2016-10-01

    Ethylcellulose is commonly dissolved in a solvent or formed into an aqueous dispersion and sprayed onto various dosage forms to form a barrier membrane to provide controlled release in pharmaceutical formulations. Due to the variety of solvents utilized in the pharmaceutical industry and the importance solvent can play on film formation and film strength it is critical to understand how solvent can influence these parameters. To systematically study a variety of solvent blends and how these solvent blends influence ethylcellulose film formation, physical and mechanical film properties and solution properties such as clarity and viscosity. Using high throughput capabilities and evaporation rate modeling, thirty-one different solvent blends composed of ethanol, isopropanol, acetone, methanol, and/or water were formulated, analyzed for viscosity and clarity, and narrowed down to four solvent blends. Brookfield viscosity, film casting, mechanical film testing and water permeation were also completed. High throughput analysis identified isopropanol/water, ethanol, ethanol/water and methanol/acetone/water as solvent blends with unique clarity and viscosity values. Evaporation rate modeling further rank ordered these candidates from excellent to poor interaction with ethylcellulose. Isopropanol/water was identified as the most suitable solvent blend for ethylcellulose due to azeotrope formation during evaporation, which resulted in a solvent-rich phase allowing the ethylcellulose polymer chains to remain maximally extended during film formation. Consequently, the highest clarity and most ductile films were formed. Employing high throughput capabilities paired with evaporation rate modeling allowed strong predictions between solvent interaction with ethylcellulose and mechanical film properties.

  20. Solubility determination and thermodynamic modelling of allisartan isoproxil in different binary solvent mixtures from T = (278.15 to 313.15) K and mixing properties of solutions

    International Nuclear Information System (INIS)

    Yang, Yaoyao; Yang, Peng; Du, Shichao; Li, Kangli; Zhao, Kaifei; Xu, Shijie; Hou, Baohong; Gong, Junbo

    2016-01-01

    Highlights: • The solubility of allisartan isoproxil in binary solvent mixtures were determined. • Apelblat, CNIBS/R-K and Jouyban-Acree models were used to correlate the solubility. • Solubility parameter theory was used to explain the co-solvency phenomenon. • Regular mixing rules were used to calculate solubility parameter of binary solvents. • The mixing thermodynamics were calculated and discussed based on NRTL model. - Abstract: In this work, the solubility of allisartan isoproxil in binary solvent mixtures, including (acetone + water), (acetonitrile + water) and (methanol + water), was determined by a gravimetric method with the temperature ranging from (278.15 to 313.15) K at atmospheric pressure (p = 0.1 MPa). The solubility of allisartan isoproxil in three binary solvent mixtures all increased with the rising of temperature at a constant solvent composition. For the binary solvent mixtures of (methanol + water), the solubility increased with the increasing of methanol fraction, while it appeared maximum value at a certain solvent composition in the other two binary solvent mixtures (acetone + water and acetonitrile + water). Based on the theory of solubility parameter, Fedors method and two mixing rules were employed to calculate the solubility parameters, by which the proximity of solubility parameters between allisartan isoproxil and binary solvent mixtures explained the co-solvent phenomenon. Additionally, the modified Apelblat equation, CNIBS/R-K model and Jouyban-Acree model were used to correlate the solubility data in binary solvent mixtures, and it turned out that all the three correlation models could give a satisfactory result. Furthermore, the mixing thermodynamic properties were calculated based on NRTL model, which indicated that the mixing process was spontaneous and exothermic.

  1. Solvent composition of one-step self-etch adhesives and dentine wettability.

    Science.gov (United States)

    Grégoire, Geneviève; Dabsie, Firas; Dieng-Sarr, Farimata; Akon, Bernadette; Sharrock, Patrick

    2011-01-01

    Our aim was to determine the wettability of dentine by four commercial self-etch adhesives and evaluate their spreading rate on the dentine surface. Any correlation with chemical composition was sought, particularly with the amount of solvent or HEMA present in the adhesive. The adhesives used were AdheSE One, Optibond All.In.One, Adper Easy Bond and XenoV. Chemical compositions were determined by proton nuclear magnetic resonance (NMR) spectroscopy of the adhesives dissolved in dimethylsulfoxide. Apparent contact angles for sessile drops of adhesives were measured on dentine slices as a function of time for up to 180s. The water contact angles were determined for fully polymerised adhesives. All adhesives were water-based with total solvent contents ranging from 27% to 73% for HEMA-free adhesives, and averaging 45% for HEMA containing adhesives. The contents in hydrophobic groups decreased as water contents increased. No differences were found in the adhesive contact angles after 180s even though the spreading rates were different for the products tested. Water contact angles differed significantly but were not correlated with HEMA or solvent presence. Manufacturers use different approaches to stabilise acid co-monomer ingredients in self-etch adhesives. Co-solvents, HEMA, or acrylamides without co-solvents are used to simultaneously etch and infiltrate dentine. A large proportion of water is necessary for decalcification action. Copyright © 2010 Elsevier Ltd. All rights reserved.

  2. Capturing the Role of Explicit Solvent in the Dimerization of RuV (bda) Water Oxidation Catalysts.

    Science.gov (United States)

    Zhan, Shaoqi; Mårtensson, Daniel; Purg, Miha; Kamerlin, Shina C L; Ahlquist, Mårten S G

    2017-06-06

    A ground-breaking empirical valence bond study for a soluble transition-metal complex is presented. The full reaction of catalyst monomers approaching and reacting in the Ru V oxidation state were studied. Analysis of the solvation shell in the reactant and along the reaction coordinate revealed that the oxo itself is hydrophobic, which adds a significant driving force to form the dimer. The effect of the solvent on the reaction between the prereactive dimer and the product was small. The solvent seems to lower the barrier for the isoquinoline (isoq) complex while it is increased for pyridines. By comparing the reaction in the gas phase and solution, the proposed π-stacking interaction of the isoq ligands is found to be entirely driven by the water medium. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Gas chromatographic analysis of extractive solvent in reprocessing plants

    International Nuclear Information System (INIS)

    Marlet, B.

    1984-01-01

    Operation of a reprocessing plant using the Purex process is recalled and analytical controls for optimum performance are specified. The aim of this thesis is the development of analytical methods using gas chromatography required to follow the evolution of the extraction solvent during spent fuel reprocessing. The solvent at different concentrations, is analysed along the reprocessing lines in organic or aqueous phases. Solvent degradation interferes with extraction and decomposition products are analysed. The solvent becomes less and less efficient, also it is distilled and quality is checked. Traces of solvent should also be checked in waste water. Analysis are made as simple as possible to facilitate handling of radioactive samples [fr

  4. Influence of different water-ethanol solvent systems on the spectroscopic and physico-chemical properties of the macrocyclic compounds pheophytin and chlorophyll a; Influencia de diferentes sistemas de solvente agua-etanol sobre as propriedades fisico-quimicas e espectroscopicas dos compostos macrociclicos feofitina e clorofila a

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, Leonardo M.; Rodrigues, Maira R.; Oliveira, Hueder P. M. de [Universidade Camilo Castelo Branco, Sao Jose dos Campos, SP (Brazil); Lima, Adriana [Universidade do Vale do Paraiba, Sao Jose dos Campos, SP (Brazil); Soares, Rafael R. S.; Batistela, Vagner R.; Gerola, Adriana P.; Hioka, Noboru [Universidade Estadual de Maringa (UEM), PR (Brazil). Dept. de Quimica; Severino, Divinomar; Baptista, Mauricio S. [Universidade de Sao Paulo, (USP), SP (Brazil). Inst. de Quimica; Machado, Antonio Eduardo da Hora [Universidade Federal de Uberlandia (UFU), MG (Brazil). Inst. de Quimica

    2010-07-01

    This work focus on the influence of solvent on the photophysical properties of chlorophyll a and pheophytin. Both compounds are related to the photosynthesis process and are considered prototypes of photosensitizers in Photodynamic Therapy. Fluorescence measurements were developed using water/ethanol mixtures at different compositions, since both solvents could be employed in biological applications. The spectroscopic properties of these compounds undergo profound changes depending on water content in the ethanol due to auto-aggregation processes. The major hydrophobicity and the lower dielectric constant of ethanol when compared with water precluded significantly the auto-aggregation process of these compounds. (author)

  5. Study of the efectiveness of the mixed solvents for radically removing thiophenes from benzene and toluene by extractive rectification

    Energy Technology Data Exchange (ETDEWEB)

    Miroshnicenko, A.A.; Fedosyuk, A.A.

    1981-01-01

    A study has been made of the selectivity of solvents under the conditions of liquid-liquid equilibrium in the systems which include thiophene, benzene, toluene, the polar solvent and n-decane. The presence of the latter has maintained the heterogeneity of the mixtures being studied. The systems under consideration were drawn up in volumetric ratios. Equilibrium was studied in thermostat units. The equilibrium phases were analyzed by a special method, while the coefficient of the relative distribution of the components with respect to selectivity was calculated by the known relations. The investigations of the systems with different solvents have shown that there are functionally selective classes of extractants in which selectivity is determined by free unsubstituted functional groups of a solvent. The growth of the selectivity of solvents according to the following classes has been observed: aprotic ones with a keto group < protic ones with a hydroxyl < < unsubstituted amides of acids < sulphones < sulphoxides. To study the liquid-vapor equilibrium, use was made of the most selective extractants (including DMSO, Pyrrolidone-2, carbamide, ethylene carbamide, and NMP) which were revealed earlier in extraction investigations. Since the most selective representative of acid amides, namely, ethylene carbamide and carbamide, are solids, they were studied in mixtures with the less selective liquid solvents of NMP and pyrrolidone-2. NMP-ethylene-carbamide-water and pyrrolidone-2-ethylene carbamida-water are the most selective mixed solvents, and preference is given to the latter one.

  6. Two novel solvent system compositions for protected synthetic peptide purification by centrifugal partition chromatography.

    Science.gov (United States)

    Amarouche, Nassima; Giraud, Matthieu; Forni, Luciano; Butte, Alessandro; Edwards, F; Borie, Nicolas; Renault, Jean-Hugues

    2014-04-11

    Protected synthetic peptide intermediates are often hydrophobic and not soluble in most common solvents. They are thus difficult to purify by preparative reversed-phase high-performance liquid chromatography (RP-HPLC), usually used for industrial production. It is then challenging to develop alternative chromatographic purification processes. Support-free liquid-liquid chromatographic techniques, including both hydrostatic (centrifugal partition chromatography or CPC) and hydrodynamic (counter-current chromatography or CCC) devices, are mainly involved in phytochemical studies but have also been applied to synthetic peptide purification. In this framework, two new biphasic solvent system compositions covering a wide range of polarity were developed to overcome solubility problems mentioned above. The new systems composed of heptane/tetrahydrofuran/acetonitrile/dimethylsulfoxide/water and heptane/methyl-tetrahydrofuran/N-methylpyrrolidone/water were efficiently used for the CPC purification of a 39-mer protected exenatide (Byetta®) and a 8-mer protected peptide intermediate of bivalirudin (Angiox®) synthesis. Phase compositions of the different biphasic solvent systems were determined by (1)H nuclear magnetic resonance. Physico-chemical properties including viscosity, density and interfacial tension of these biphasic systems are also described. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Safety of Bottled Water Beverages Including Flavored Water and Nutrient-Added Water Beverages

    Science.gov (United States)

    ... Food Resources for You Consumers FDA Regulates the Safety of Bottled Water Beverages Including Flavored Water and Nutrient-Added Water Beverages ... addition, the flavorings and nutrients added to these beverages must comply with all applicable FDA safety requirements and they must be identified in the ...

  8. Computer-Aided Solvent Screening for Biocatalysis

    DEFF Research Database (Denmark)

    Abildskov, Jens; Leeuwen, M.B. van; Boeriu, C.G.

    2013-01-01

    constrained properties related to chemical reaction equilibrium, substrate and product solubility, water solubility, boiling points, toxicity and others. Two examples are provided, covering the screening of solvents for lipase-catalyzed transesterification of octanol and inulin with vinyl laurate....... Esterification of acrylic acid with octanol is also addressed. Solvents are screened and candidates identified, confirming existing experimental results. Although the examples involve lipases, the method is quite general, so there seems to be no preclusion against application to other biocatalysts....

  9. Towards ligand docking including explicit interface water molecules.

    Directory of Open Access Journals (Sweden)

    Gordon Lemmon

    Full Text Available Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the correct protein/ligand complex structure. In this study we show that simultaneous docking of explicit interface water molecules greatly improves Rosetta's ability to distinguish correct from incorrect ligand poses. This result holds true for both protein-centric water docking wherein waters are located relative to the protein binding site and ligand-centric water docking wherein waters move with the ligand during docking. Protein-centric docking is used to model 99 HIV-1 protease/protease inhibitor structures. We find protease inhibitor placement improving at a ratio of 9:1 when one critical interface water molecule is included in the docking simulation. Ligand-centric docking is applied to 341 structures from the CSAR benchmark of diverse protein/ligand complexes [1]. Across this diverse dataset we see up to 56% recovery of failed docking studies, when waters are included in the docking simulation.

  10. Stabilization of Empty Fruit Bunch derived Bio-oil using Solvents

    Directory of Open Access Journals (Sweden)

    Chung Loong Yiin

    2016-03-01

    Full Text Available The intention of this research was to select the ideal condition for accelerated aging of bio-oil and the consequences of additive in stabilizing the bio-oil. The bio-oil was produced from the catalytic pyrolysis of empty fruit bunch. The optimum reaction conditions applied to obtain the utmost bio-oil yield were 5 wt% of H-Y catalyst at reaction temperature of 500 °C and nitrogen flow rate of 100 ml/min. A 10 wt% of solvents including acetone, ethanol, and ethyl acetate were used to study the bio-oil’s stability. All the test samples were subjected to accelerated aging at temperature of 80 oC for 7 days. The properties of samples used as the indicator of aging were viscosity and water content. The effectiveness of solvents increased in the following order: acetone, ethyl acetate, and 95 vol% ethanol. Based on the result of Gas chromatography-mass spectrometry (GC-MS, it could impede the chain of polymerization by converting the active units in the oligomer chain to inactive units. The solvent reacted to form low molecular weight products which resulted in lower viscosity and lessen the water content in bio-oil. Addition of 95 vol% ethanol also inhibited phase separation.

  11. Solvent effects and potential of mean force study of the SN2 reaction of CH3+CN‑ in water

    Science.gov (United States)

    Li, Chen; Liu, Peng; Li, Yongfang; Wang, Dunyou

    2018-03-01

    We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN‑ reaction in water. Comparing to gas phase, the water solution substantially affects the structures of the stationary points along the reaction path. We quantitatively obtained the solvent effects’ contributions to the reaction: 1.7 kcal/mol to the activation barrier and ‑26.0 kcal/mol to the reaction free energy. The potential mean of force calculated with the density functional theory/MM theory has a barrier height at 19.7 kcal/mol, consistent with the experimental result at 23.0 kcal/mol; the calculated reaction free energy at ‑43.5 kcal/mol is also consistent with the one estimated based on the gas-phase data at ‑39.7 kcal/mol. Project supported by the National Natural Science Foundation of China (Grant No. 11774206) and Taishan Scholarship Fund from Shandong Province, China.

  12. Dependence of the enthalpies of formation of glycylglycinate complexes of nickel(II) on the composition of a mixed water-dimethylsulfoxide solvent

    Science.gov (United States)

    Naumov, V. V.; Kovaleva, Yu. A.; Isaeva, V. A.; Usacheva, T. R.; Sharnin, V. A.

    2014-06-01

    The heat effects of the complexation reactions of nickel(II) with a glycylglycinate ion in a water-dimethylsulfoxide solvent in a range of compositions of 0.00-0.60 molar parts of dimethylsulfoxide (DMSO) (an ionic strength of 0.1 was maintained using sodium perchlorate) were determined by means of calorimetry at 298.15 K. It is established that the exothermicity of complexation reactions rises by the first two steps and falls upon the addition of a third glycylglycinate anion with an increase in the concentration of DMSO. It is shown that the formation of mono- and bis-glycylglycinate complexes of nickel(II) in a water-DMSO solvent is determined mostly by the enthalpic contribution. It is concluded that the formation of tris-ligand complexes is more associated with the entropic contribution.

  13. Recent Advances in Anhydrous Solvents for CO2 Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

    International Nuclear Information System (INIS)

    Park, Youngjune; Lin, Kun-Yi Andrew; Park, Ah-Hyung Alissa; Petit, Camille

    2015-01-01

    CO 2 capture by amine scrubbing, which has a high CO 2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO 2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO 2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO 2 capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO 2 capture solvents, which are often anhydrous, have been developed as the third-generation CO 2 capture solvents. These novel classes of liquid materials include ionic liquids, CO 2 -triggered switchable solvents (i.e., CO 2 -binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO 2 capture. Particular attention is given to the mechanisms of CO 2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO 2 capture media.

  14. Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell

    Science.gov (United States)

    Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee

    Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23 mA/cm2, a photovoltage (Voc) of 0.75 V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%.

  15. Porous fiber formation in polymer-solvent system undergoing solvent evaporation

    Science.gov (United States)

    Dayal, Pratyush; Kyu, Thein

    2006-08-01

    Temporal evolution of the fiber morphology during dry spinning has been investigated in the framework of Cahn-Hilliard equation [J. Chem. Phys. 28, 258 (1958)] pertaining to the concentration order parameter or volume fraction given by the Flory-Huggins free energy of mixing [P. J. Flory, Principles of Polymer Chemistry (Cornell University Press, Ithaca, NY, 1953), p. 672] in conjunction with the solvent evaporation rate. To guide the solvent evaporation induced phase separation, equilibrium phase diagram of the starting polymer solution was established on the basis of the Flory-Huggins free energy of mixing. The quasi-steady-state approximation has been adopted to account for the nonconserved nature of the concentration field caused by the solvent loss. The process of solvent evaporation across the fiber skin-air interface was treated in accordance with the classical Fick's law [R. B. Bird et al., Transport Phenomena (J. Wiley, New York, 1960), p. 780]. The simulated morphologies include gradient type, hollow fiber type, bicontinuous type, and host-guest type. The development of these diverse fiber morphologies is explicable in terms of the phase diagram of the polymer solution in a manner dependent on the competition between the phase separation dynamics and rate of solvent evaporation.

  16. Solvents interactions with thermochromic print

    Directory of Open Access Journals (Sweden)

    Mirela Rožić

    2017-12-01

    Full Text Available In this study, the interactions between different solvents (benzene, acetone, cyclohexanone, various alcohols and water and thermochromic printing ink were investigated. Thermochromic printing ink was printed on metal surface. Components of thermochromic printing inks are polymeric microcapsules and classic yellow offset printing ink. Below its activation temperature, dye and developer within the microcapsules form a blue coloured complex. Therefore, thermochromic print is green. By heating above the activation temperature, blue colour of the complex turns into the leuco dye colourless state and the green colour of the prints turns into the yellow colour of the classic offset pigment. The results of the interaction with various solvents show that the thermochromic print is stable in all tested solvents except in ethanol, acetone and cyclohexanone. In ethanol, the green colour of the print becomes yellow. SEM analysis shows that microcapsules are dissolved. In acetone and cyclohexanone, the green colour of the print turns into blue, and the microcapsules become significantly more visible. Thus, the yellow pigment interacts with examined ketones. Based on the obtained interactions it can be concluded that the microcapsules have more polar nature than the classical pigment particles. Solvent-thermocromic print interactions were analysed using Hansen solubility parameters that rank the solvents based on their estimated interaction capabilities.

  17. Construction of isotherms in solvent extraction of copper

    Directory of Open Access Journals (Sweden)

    Cvetkovski Vladimir B.

    2009-01-01

    Full Text Available The aim of this work is construction of equilibrium isotherms in solvent extraction. Technological parameters have been predicted for treatment of mine water by solvent extraction and electrowining. Two stages of extractions and one stage of stripping have been predicted for copper recovery by analyzing the equilibrium isotherms. The process was performed on mine water with 2,5 g/dm3 Cu2+, 3 g/dm Fe2+, pH 1,8, using 9 vol% LIX 984N in kerosene (organic solvent, with 95 and 98% stages efficiencies, respectively. This course produced an advanced electrolyte solution, suitable for electrowining and cathodic copper recovery, containing 51 g/dm3 Cu2+ and 160g/dm3 H2SO4 from a 30 g/dm3 Cu and 190 g/dm3 H2SO4.

  18. Abiotic systems for the catalytic treatment of solvent-contaminated water

    Energy Technology Data Exchange (ETDEWEB)

    Betterton, E.A.; Arnold, R.G.; Liu, Zhijie; Hollan, N. [Univ. of Arizona, Tucson, AZ (United States)] [and others

    1996-12-31

    Three abiotic systems are described that catalyze the reductive dehalogenation of heavily halogenated environmental pollutants, including carbon tetrachloride, trichloroethene, and perchloroethene. These systems include (a) an electrolytic reactor in which the potential on the working electrode (cathode) is fixed by using a potentiostat, (b) a light-driven system consisting of a semiconductor and (covalently attached) macrocycle that can accept light transmitted via an optical fiber, and a light-driven, two-solvent (isopropanol/acetone) system that promotes dehalogenation reactions via an unknown mechanism. Each is capable of accelerating reductive dehalogenation reactions to very high rates under laboratory conditions. Typically, millimolar concentrations of aqueous-phase targets can be dehalogenated in minutes to hours. The description of each system includes the elements of reaction mechanism (to the extent known), typical kinetic data, and a discussion of the feasibility of applying this technology for the in situ destruction of hazardous compounds. 14 refs., 11 figs., 2 tabs.

  19. Effect of solvent and temperature on solution-crystallized terfenadine

    International Nuclear Information System (INIS)

    Leitao, M. Luisa P.; Canotilho, Joao; Ferreira, Simone C.R.; Sousa, Adriano T.; Simoes Redinha, J.

    2004-01-01

    The aim of this work was to understand the crystallization process of terfenadine in solution. Cooling of saturated solutions prepared at 50 deg. C at different temperatures, evaporating the solvent from nearly saturated solutions at a certain temperature, and exposing ethanol solutions of terfenadine to water vapour atmosphere were the techniques used for obtaining terfenadine specimens. The characterization of these specimens was carried out by thermal microscopy, differential thermal analysis, thermogravimetry and powder X-ray diffraction. Crystalline phases, amorphous solids, and solvates were identified. For the solvents used in the present study, the crystallinity degree of terfenadine decreases from ethanol-water to ethanol and from this to methanol. Decreasing the temperature promotes the formation of amorphous solid material; at low temperatures, methanol and ethanol solvates are also formed. Desolvation, following the terfenadine aggregation process in solution accounts for the different behaviour found for the solvents and for the effect of temperature on the structure. The role of the solvent as structure-mediator is explained on the grounds of the values previously published for the enthalpy of solution of terfenadine in the solvents under study

  20. Recent Advances in Anhydrous Solvents for CO2 Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

    Directory of Open Access Journals (Sweden)

    YOUNGJUNE ePARK

    2015-10-01

    Full Text Available CO2 capture by amine scrubbing, which has a high CO2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO2 capture solvents including high volatility and corrosiveness of the amine solutions, as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO2 capture solvents, which are often anhydrous, have been developed as the third-generation CO2 capture solvents. These novel classes of liquid materials include: Ionic Liquids (ILs, CO2-triggered switchable solvents (i.e., CO2 Binding Organic Liquids (CO2BOLs, Reversible Ionic Liquids (RevILs, and Nanoparticle Organic Hybrid Materials (NOHMs. This paper provides a review of these various anhydrous solvents and their potential for CO2 capture. Particular attention is given to the mechanisms of CO2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO2 capture media.

  1. Thermophysical properties and solubility of different sugar-derived molecules in deep eutectic solvents

    NARCIS (Netherlands)

    Dietz, C.H.J.T.; Kroon, M.C.; van Sint Annaland, M.; Gallucci, F.

    2017-01-01

    Deep eutectic solvents (DESs) are designer solvents analogous to ionic liquids but with lower preparation cost. Most known DESs are water-miscible, but recently water-immiscible DESs have also been presented, which are a combination of hydrogen bond donors and acceptors with long hydrophobic alkyl

  2. SOLVENT EFFECT ON PROTONATION OF TPPS IN WATER-DMF ...

    African Journals Online (AJOL)

    2016 Chemical Society of Ethiopia ... Department of Chemistry, Jouybar branch, Islamic Azad University, Jouybar, Iran ... hydrogen bonding interactions between solute and solvent components are mainly responsible for the change in.

  3. Thermodynamics of formation for the 18-crown-6-triglycine molecular complex in water-dimethylsulfoxide solvents

    Science.gov (United States)

    Usacheva, T. R.; Lan, Pham Thi; Sharnin, V. A.

    2014-06-01

    The effect of a water-dimethylsulfoxide (DMSO) solvent on the formation of a molecular complex of 18-crown-6 (18C6) with triglycine (diglycylglycine, 3Gly) is studied via calorimetric titration. It is found that switching from water to an H2O-DMSO mixture with DMSO mole fraction of 0.30 is accompanied by a monotonic increase in the stability of [3Gly18C6] complex, from log K ∘ = 1.10 to log K ∘ = 2.44, and an increase in the exothermicity of the reaction of its formation, from -5.9 to -16.9 kJ/mol. It is shown that the [3Gly18C6] complex exhibits enthalpy stabilization with negative values of enthalpy and entropy over the investigated range of H2O-DMSO solvents. Analysis of the reagents' solvation characteristics reveals that the increase in the reaction's exothermicity of transfer is due to differences in the solvation of [3Gly18C6] and 18C6 with a small solvation contribution from 3Gly. It is concluded that the change in the Gibbs energy of the reaction 3Glysolv + 18C6solv ↔ [3Gly18C6]solv is due to differences in the change in the solvation state of the complex and the peptide (Δtr G ∘([3Gly18C6])-Δtr G ∘(3Gly)).

  4. Innovative eco-friendly bio- solvent for combating sea surface and sedimented oil pollution

    Science.gov (United States)

    Theodorou, Paraskevas

    2017-04-01

    The combating of oil spill at sea surface by chemical dispersants accelerates the evaporation and disperse the oil into the water column, where it is broken down by natural processes and/or is sedimented at the sea bottom, especially at near coastal shallow areas, ports and marinas. The usual methodology for cleaning the sedimented oil from the sea bottom is mainly carried out via excavation and dumping of the polluted sediment into deeper sea areas, where the contamination is transferred from one area to another. The eco-friendly bio-solvent MSL Aqua 250 is an innovative new solution based mainly on natural constituents. The action mechanism and the effectiveness of this eco-friendly solvent is based on the high surface tension process. Organic compounds, including hydrocarbons upon coming in contact with MSL Aqua 250 solvent generate a significant surface tension reaction, which is able to alter the organic compounds to liquid form and then to drastically evaporate it. The use of MSL Aqua 250 solvent, both at sea surface and at the bottom, has the following advantages compared to the dispersants: • Efficient solution without transferring the pollution from sea surface to the water column and to the bottom or disturbing the Aquatic Eco System. • Non-Toxic. • Environmentally friendly with a restoration of marine life in the Eco System. • Cost effective. The MSL Aqua 250 solvent has been tested in cooperation with the Cyprus Department of Fisheries and Marine Research and the Technological University of Cyprus and used during the years 2015 and 2016 in marinas and fishing shelters in Cyprus faced oil pollution, with high concentration in the sea water and at the sea bottom of chemical parameters (BOD5, COD, FOG, TKN, TP, TPH), with excellent results.

  5. Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell.

    Science.gov (United States)

    Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee

    2014-05-21

    Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23mA/cm(2), a photovoltage (Voc) of 0.75V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Dispersions of Goethite Nanorods in Aprotic Polar Solvents

    Directory of Open Access Journals (Sweden)

    Delphine Coursault

    2017-10-01

    Full Text Available Colloidal suspensions of anisotropic nanoparticles can spontaneously self-organize in liquid-crystalline phases beyond some concentration threshold. These phases often respond to electric and magnetic fields. At lower concentrations, usual isotropic liquids are observed but they can display very strong Kerr and Cotton-Mouton effects (i.e., field-induced particle orientation. For many examples of these colloidal suspensions, the solvent is water, which hinders most electro-optic applications. Here, for goethite (α-FeOOH nanorod dispersions, we show that water can be replaced by polar aprotic solvents, such as N-methyl-2-pyrrolidone (NMP and dimethylsulfoxide (DMSO, without loss of colloidal stability. By polarized-light microscopy, small-angle X-ray scattering and electro-optic measurements, we found that the nematic phase, with its field-response properties, is retained. Moreover, a strong Kerr effect was also observed with isotropic goethite suspensions in these polar aprotic solvents. Furthermore, we found no significant difference in the behavior of both the nematic and isotropic phases between the aqueous and non-aqueous dispersions. Our work shows that goethite nanorod suspensions in polar aprotic solvents, suitable for electro-optic applications, can easily be produced and that they keep all their outstanding properties. It also suggests that this solvent replacement method could be extended to the aqueous colloidal suspensions of other kinds of charged anisotropic nanoparticles.

  7. Carbon nanotube embedded PVDF membranes: Effect of solvent composition on the structural morphology for membrane distillation

    Science.gov (United States)

    Mapunda, Edgar C.; Mamba, Bhekie B.; Msagati, Titus A. M.

    2017-08-01

    Rapid population increase, growth in industrial and agricultural sectors and global climate change have added significant pressure on conventional freshwater resources. Tapping freshwater from non-conventional water sources such as desalination and wastewater recycling is considered as sustainable alternative to the fundamental challenges of water scarcity. However, affordable and sustainable technologies need to be applied for the communities to benefit from the treatment of non-conventional water source. Membrane distillation is a potential desalination technology which can be used sustainably for this purpose. In this work multi-walled carbon nanotube embedded polyvinylidene fluoride membranes for application in membrane distillation desalination were prepared via non-solvent induced phase separation method. The casting solution was prepared using mixed solvents (N, N-dimethylacetamide and triethyl phosphate) at varying ratios to study the effect of solvent composition on membrane morphological structures. Membrane morphological features were studied using a number of techniques including scanning electron microscope, atomic force microscope, SAXSpace tensile strength analysis, membrane thickness, porosity and contact angle measurements. It was revealed that membrane hydrophobicity, thickness, tensile strength and surface roughness were increasing as the composition of N, N-dimethylacetamide in the solvent was increasing with maximum values obtained between 40 and 60% N, N-dimethylacetamide. Internal morphological structures were changing from cellular structures to short finger-like and sponge-like pores and finally to large macro void type of pores when the amount of N, N-dimethylacetamide in the solvent was changed from low to high respectively. Multi-walled carbon nanotube embedded polyvinylidene fluoride membranes of desired morphological structures and physical properties can be synthesized by regulating the composition of solvents used to prepare the

  8. Effect of solvents on the enzyme mediated degradation of copolymers

    International Nuclear Information System (INIS)

    Banerjee, Aditi; Chatterjee, Kaushik; Madras, Giridhar

    2015-01-01

    The biodegradation of polycaprolactone (PCL), polylactic acid (PLA), polyglycolide (PGA) and their copolymers, poly (lactide-co-glycolide) and poly (D, L-lactide-co-caprolactone) (PLCL) was investigated. The influence of different solvents on the degradation of these polymers at 37 °C in the presence of two different lipases namely Novozym 435 and the free lipase of porcine pancreas was investigated. The rate coefficients for the polymer degradation and enzyme deactivation were determined using continuous distribution kinetics. Among the homopolymers, the degradation of PGA was nearly an order of magnitude lower than that for PCL and PLA. The overall rate coefficients of the copolymers were higher than their respective homopolymers. Thus, PLCL degraded faster than either PCL or PLA. The degradation was highly dependent on the viscosity of the solvent used with the highest degradation observed in acetone. The degradation of the polymers in acetone was nearly twice that observed in dimethyl sulfoxide indicating that the degradation decreases with increase in the solvent viscosity. The degradation of the polymers in water-solvent mixtures indicated an optimal water content of 2.5 wt% of water. (paper)

  9. Chemical approach to solvent removal during nanoencapsulation: its application to preparation of PLGA nanoparticles with non-halogenated solvent

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Youngme [Ewha Womans University, College of Pharmacy (Korea, Republic of); Sah, Eric [University of Notre Dame, College of Science (United States); Sah, Hongkee, E-mail: hsah@ewha.ac.kr [Ewha Womans University, College of Pharmacy (Korea, Republic of)

    2015-11-15

    The objective of this study was to develop a new oil-in-water emulsion-based nanoencapsulation method for the preparation of PLGA nanoparticles using a non-halogenated solvent. PLGA (60–150 mg) was dissolved in 3 ml of methyl propionate, which was vortexed with 4 ml of a 0.5–4 % polyvinyl alcohol solution. This premix was sonicated for 2 min, added into 30 ml of the aqueous polyvinyl alcohol solution, and reacted with 3 ml of 10 N NaOH. Solvent removal was achieved by the alkaline hydrolysis of methyl propionate dissolved in an aqueous phase into water-soluble methanol and sodium propionate. It was a simple but effective technique to quickly harden nanoemulsion droplets into nanoparticles. The appearing PLGA nanoparticles were recovered by ultracentrifugation and/or dialysis, lyophilized with trehalose, and redispersed by water. This nanoencapsulation technique permitted a control of their mean diameters over 151.7 ± 3.8 to 440.2 ± 22.2 nm at mild processing conditions. When the aqueous polyvinyl alcohol concentration was set at ≥1 %, nanoparticles showed uniform distributions with polydispersity indices below 0.1. There were no significant changes in their mean diameters and size distribution patterns before and after lyophilization. When mestranol was encapsulated into nanoparticles, the drug was completely nanoencapsulated: depending on experimental conditions, their encapsulation efficiencies were determined to be 99.4 ± 7.2 to 105.8 ± 6.3 %. This simple, facile nanoencapsulation technique might have versatile applications for the preparation of polymeric nanoparticulate dosage forms.Graphical AbstractSchematic illustration of an innovative chemical approach to solvent removal during nanoencapsulation. Methyl propionate present in the aqueous continuous phase reacts with sodium hydroxide, thereby producing methanol and sodium propionate. Its alkaline hydrolysis allows the continuous extraction of the solvent out of nanoemulsion

  10. Chemical approach to solvent removal during nanoencapsulation: its application to preparation of PLGA nanoparticles with non-halogenated solvent

    International Nuclear Information System (INIS)

    Lee, Youngme; Sah, Eric; Sah, Hongkee

    2015-01-01

    The objective of this study was to develop a new oil-in-water emulsion-based nanoencapsulation method for the preparation of PLGA nanoparticles using a non-halogenated solvent. PLGA (60–150 mg) was dissolved in 3 ml of methyl propionate, which was vortexed with 4 ml of a 0.5–4 % polyvinyl alcohol solution. This premix was sonicated for 2 min, added into 30 ml of the aqueous polyvinyl alcohol solution, and reacted with 3 ml of 10 N NaOH. Solvent removal was achieved by the alkaline hydrolysis of methyl propionate dissolved in an aqueous phase into water-soluble methanol and sodium propionate. It was a simple but effective technique to quickly harden nanoemulsion droplets into nanoparticles. The appearing PLGA nanoparticles were recovered by ultracentrifugation and/or dialysis, lyophilized with trehalose, and redispersed by water. This nanoencapsulation technique permitted a control of their mean diameters over 151.7 ± 3.8 to 440.2 ± 22.2 nm at mild processing conditions. When the aqueous polyvinyl alcohol concentration was set at ≥1 %, nanoparticles showed uniform distributions with polydispersity indices below 0.1. There were no significant changes in their mean diameters and size distribution patterns before and after lyophilization. When mestranol was encapsulated into nanoparticles, the drug was completely nanoencapsulated: depending on experimental conditions, their encapsulation efficiencies were determined to be 99.4 ± 7.2 to 105.8 ± 6.3 %. This simple, facile nanoencapsulation technique might have versatile applications for the preparation of polymeric nanoparticulate dosage forms.Graphical AbstractSchematic illustration of an innovative chemical approach to solvent removal during nanoencapsulation. Methyl propionate present in the aqueous continuous phase reacts with sodium hydroxide, thereby producing methanol and sodium propionate. Its alkaline hydrolysis allows the continuous extraction of the solvent out of nanoemulsion

  11. Exceptional ion rejection ability of directional solvent for non-membrane desalination

    Energy Technology Data Exchange (ETDEWEB)

    Rish, Daniel [Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Department of Civil Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Luo, Shirui; Kurtz, Brien [Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Luo, Tengfei, E-mail: tluo@nd.edu [Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Center for Sustainable Energy at Notre Dame, University of Notre Dame, Notre Dame, Indiana 46556 (United States)

    2014-01-13

    The recently demonstrated directional solvent extraction (DSE) is promising for very low temperature, membrane-free water desalination. In this paper, we combine atomistic simulations and experimental validation to demonstrate that the currently used directional solvent, decanoic acid, can reject all major salt ions in seawater, with very high rejection rates. The salinities of the DSE recovered water show that ion rejection rates are ∼98%–99%—similar to those of the best reverse osmosis membranes. Our test also shows that the DSE process can desalt seawater to produce fresh water that meets drinking water standards.

  12. Exceptional ion rejection ability of directional solvent for non-membrane desalination

    International Nuclear Information System (INIS)

    Rish, Daniel; Luo, Shirui; Kurtz, Brien; Luo, Tengfei

    2014-01-01

    The recently demonstrated directional solvent extraction (DSE) is promising for very low temperature, membrane-free water desalination. In this paper, we combine atomistic simulations and experimental validation to demonstrate that the currently used directional solvent, decanoic acid, can reject all major salt ions in seawater, with very high rejection rates. The salinities of the DSE recovered water show that ion rejection rates are ∼98%–99%—similar to those of the best reverse osmosis membranes. Our test also shows that the DSE process can desalt seawater to produce fresh water that meets drinking water standards

  13. B-DNA model systems in non-terran bio-solvents : Implications for structure, stability and replication

    NARCIS (Netherlands)

    Hamlin, Trevor A.; Poater, Jordi; Fonseca Guerra, Célia; Bickelhaupt, F. Matthias

    2017-01-01

    We have computationally analyzed a comprehensive series of Watson-Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation. Our analyses

  14. Recent Advances in Anhydrous Solvents for CO{sub 2} Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

    Energy Technology Data Exchange (ETDEWEB)

    Park, Youngjune [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju (Korea, Republic of); Lin, Kun-Yi Andrew [Department of Environmental Engineering, National Chung Hsing University, Taichung City (China); Park, Ah-Hyung Alissa, E-mail: ap2622@columbia.edu [Department of Earth and Environmental Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Department of Chemical Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Petit, Camille, E-mail: ap2622@columbia.edu [Department of Chemical Engineering, Imperial College London, London (United Kingdom)

    2015-10-01

    CO{sub 2} capture by amine scrubbing, which has a high CO{sub 2} capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO{sub 2} capture from flue gases. The findings from these demonstrations will significantly advance the field of CO{sub 2} capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO{sub 2} capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO{sub 2} capture solvents, which are often anhydrous, have been developed as the third-generation CO{sub 2} capture solvents. These novel classes of liquid materials include ionic liquids, CO{sub 2}-triggered switchable solvents (i.e., CO{sub 2}-binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO{sub 2} capture. Particular attention is given to the mechanisms of CO{sub 2} absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO{sub 2} capture media.

  15. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

    Science.gov (United States)

    Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

    2016-03-14

    Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.

  16. Preparation of Polysaccharide-Based Microspheres by a Water-in-Oil Emulsion Solvent Diffusion Method for Drug Carriers

    Directory of Open Access Journals (Sweden)

    Yodthong Baimark

    2013-01-01

    Full Text Available Polysaccharide-based microspheres of chitosan, starch, and alginate were prepared by the water-in-oil emulsion solvent diffusion method for use as drug carriers. Blue dextran was used as a water-soluble biomacromolecular drug model. Scanning electron microscopy showed sizes of the resultant microspheres that were approximately 100 μm or less. They were spherical in shape with a rough surface and good dispersibility. Microsphere matrices were shown as a sponge. Drug loading efficiencies of all the microspheres were higher than 80%, which suggested that this method has potential to prepare polysaccharide-based microspheres containing a biomacromolecular drug model for drug delivery applications.

  17. Influence of molar mass of polymer on the solvent activity for binary system of poly N-vinylcaprolactam and water

    International Nuclear Information System (INIS)

    Foruotan, Masumeh; Zarrabi, Mona

    2009-01-01

    The water activity in aqueous solution of poly N-vinyl caprolactam with different molecular weights is measured by isopiestic method at T = 308.15 K. The results show that water activity and vapour pressure of poly N-vinylcaprolactam solution increases with increasing the molecular weight. The Flory-Huggins model, the modified Flory-Huggins model and Freed Flory-Huggins equation + NRTL model are used for correlation of the experimental solvent activity. It is found that the Freed Flory-Huggins + NRTL model is better than the others

  18. Sorption behaviour of polystyrene grafted sago starch in various solvents

    International Nuclear Information System (INIS)

    Janarthanan, P.; Yunus, W.M.Z.W.; Ahmed, M.B.; Rahman, M.Z.; Haron, M.J.; Silong, S.

    2001-01-01

    This paper describes swelling properties of polystyrene grafted sago starch in dimethyl sulfoxide (DMSO); chloroform (CHCl/sub 3/), water, acetone carbon tetrachloride (CCl/sub 4/) cyclohexanone and toluene. The copolymer for this study was prepared by grafting styrene onto sago starch using ceric ammonium nitrate as a redox initiator. Solvent uptake of the copolymer with respect to time was obtained by soaking the samples in chosen solvents for various time intervals at 25+-1 degree centigrade. The results obtained from swelling of polystyrene grafted sago starch in polar and non polar solvents showed that the percentage of swelling at equilibrium and the swelling rate coefficient decreased in the following order: DMSO > water > acetone cyclohexanone approx. CHCl/sub 3/ > toluene approx. CCl/sub 4/. Dimethyl sulfoxide showed the highest percentage of swelling at equilibrium that is 765%. Diffusions of the solvents onto the polymers were found to be of a Fickian only for DMSO. (author)

  19. Solubility of 3-Caffeoylquinic Acid in Different Solvents at 291-340 K

    Science.gov (United States)

    Wang, Y. T.; Zhang, C. L.; Cheng, X. L.; Zhao, J. H.; Wang, L. C.

    2017-12-01

    Using a laser monitoring observation technique the solubilities of 3-caffeoylquinic acid in pure solvents, water, methanol, ethanol, 1-propanol, 1-butanol, and two mixed solvents, methanol + water, ethanol + water have been determined at temperature range from 291-340 K. The experimental data were correlated by the modified Apelblat equation, λ h equation, and ideal model. The calculated solubilities were turned out very consistent with the experimental results, and the modified Apelblat equation shows the best agreement.

  20. Experimental measurement and modelling of solubility of inosine-5′-monophosphate disodium in pure and mixed solvents

    International Nuclear Information System (INIS)

    Zou, Fengxia; Zhuang, Wei; Wu, Jinglan; Zhou, Jingwei; Liu, Qiyan; Chen, Yong; Xie, Jingjing; Zhu, Chenjie; Guo, Ting; Ying, Hanjie

    2014-01-01

    Graphical abstract: - Highlights: • Solubility of 5′-IMPNa 2 in various solvents was studied for the first time. • The solubility could be ranked as follows: water > methanol > ethanol > acetone. • Modified Apelblat equation gave the best correlating results. • Mixing Gibbs free energies, enthalpies, and entropies were predicted. • Solubility data and equations can optimise the crystallization conditions. - Abstract: The solubility of biological chemicals in solvents provide important fundamental data and is generally considered as an essential factor in the design of crystallization processes. The equilibrium solubility data of inosine-5′-monophosphate disodium (5′-IMPNa 2 ) in water, methanol, ethanol, acetone, as well as in the solvent mixtures (methanol + water, ethanol + water, acetone + water), were measured by an isothermal method at temperatures ranging from (293.15 to 313.15) K. The measured data in pure and mixed solvents were then modelled using the modified Apelblat equation, van’t Hoff equation, λh equation, ideal model and the Wilson model. The modified Apelblat equation showed the best modelling results, and it was therefore used to predict the mixing Gibbs free energies, enthalpies, and entropies of 5′-IMPNa 2 in pure and binary solvents. The positive values of the calculated partial molar Gibbs free energies indicated the variations in the solubility trends of 5′-IMPNa 2 . Water and ethanol (in the binary mixture with water) were found to be the most effective solvent and anti-solvent, respectively

  1. Solvent effects on the crystal growth structure and morphology of the pharmaceutical dirithromycin

    Science.gov (United States)

    Wang, Yuan; Liang, Zuozhong

    2017-12-01

    Solvent effects on the crystal structure and morphology of pharmaceutical dirithromycin molecules were systematically investigated using both experimental crystallization and theoretical simulation. Dirithromycin is one of the new generation of macrolide antibiotics with two polymorphic forms (Form I and Form II) and many solvate forms. Herein, six solvates of the dirithromycin, including acetonitrile, acetonitrile/water, acetone, 1-propanol, N,N-dimethylformamide (DMF) and cyclohexane, were studied. Experimentally, we crystallized the dirithromycin molecules in different solvents by the solvent evaporating method and measured the crystal structures with the X-ray diffraction (XRD). We compared these crystal structures of dirithromycin solvates and analyzed the solvent property-determined structure evolution. The solvents have a strong interaction with the dirithromycin molecule due to the formation of inter-molecular interactions (such as the hydrogen bonding and close contacts (sum of vdW radii)). Theoretically, we calculated the ideal crystal habit based on the solvated structures with the attachment growth (AE) model. The predicted morphologies and aspect ratios of dirithromycin solvates agree well with the experimental results. This work could be helpful to better understand the structure and morphology evolution of solvates controlled by solvents and guide the crystallization of active pharmaceutical ingredients in the pharmaceutical industry.

  2. Solvent selection methodology for pharmaceutical processes: Solvent swap

    DEFF Research Database (Denmark)

    Papadakis, Emmanouil; Kumar Tula, Anjan; Gani, Rafiqul

    2016-01-01

    A method for the selection of appropriate solvents for the solvent swap task in pharmaceutical processes has been developed. This solvent swap method is based on the solvent selection method of Gani et al. (2006) and considers additional selection criteria such as boiling point difference...... in pharmaceutical processes as well as new solvent swap alternatives. The method takes into account process considerations such as batch distillation and crystallization to achieve the swap task. Rigorous model based simulations of the swap operation are performed to evaluate and compare the performance...

  3. Solvent Effects in the Hydrogenation of 2-Butanone

    Energy Technology Data Exchange (ETDEWEB)

    Akpa, B. S.; DAgostino, C.; Gladden, L. F.; Hindle, K.; Manyar, H.; McGregor, J.; Li, Ruoyu; Neurock, Matthew; Sinha, N.; Stitt, E. H.; Weber, D.; Zeitler, J. A.; Rooney, D. W.

    2012-03-27

    In liquid-phase reaction systems, the role of the solvent is often limited to the simple requirement of dissolving and/or diluting substrates. However, the correct choice, either pure or mixed, can significantly influence both reaction rate and selectivity. For multi-phase heterogeneously catalysed reactions observed variations may be due to changes in mass transfer rates, reaction mechanism, reaction kinetics, adsorption properties and combinations thereof. The liquid-phase hydrogenation of 2-butanone to 2- butanol over a Ru/SiO2 catalyst, for example, shows such complex rate behaviour when varying water/isopropyl alcohol (IPA) solvent ratios. In this paper, we outline a strategy which combines measured rate data with physical property measurements and molecular simulation in order to gain a more fundamental understanding of mixed solvent effects for this heterogeneously catalysed reaction. By combining these techniques, the observed complex behaviour of rate against water fraction is shown to be a combination of both mass transfer and chemical effects.

  4. Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures

    Science.gov (United States)

    Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.

    2014-01-01

    The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

  5. Design and construction of an interceptor system for radioactively contaminated solvent

    International Nuclear Information System (INIS)

    Weiss, T.G. Jr.; Blickwedehl, R.R.

    1991-01-01

    During the conduct of fuel reprocessing operations at the Western New York Nuclear Service Center from 1966 to 1972, the site operator disposed of spent solvent by shallow land burial in the area used for disposal of solid radioactive waste. The spent solvent was placed in twenty-two 3785 liter (1000-gallon) steel tanks which were then placed in eight 6-meter-deep burial holes. With the passage of time groundwater entered the tanks displacing the solvent (a mixture of tributyl phosphate and n-dodecane) and allowing it to enter the surrounding groundwater system. The solvent, which is lighter than water, floated to the surface of the groundwater within the burial holes and began to migrate laterally through cracks caused by weathering. In 1983, after the US Department of Energy (DOE) initiated efforts for the West Valley Demonstration Project (WVDP), trace amounts of solvent were encountered in a monitoring well near the perimeter of the burial area. Since the initial discovery, extensive studies and continued monitoring have been conducted of the solvent migration. In the fall of 1989, this monitoring showed evidence of further on-site migration of the solvent within the disposal area. In response, the DOE authorized West Valley Nuclear Services Company, Inc. (WVNS) to proceed with the design and construction of a trench system to intercept the flow of solvent and prevent it from discharging to nearby streams. Since the solvent and the contaminated groundwater samples taken in the area exhibited high levels of Iodine-129 in an organic complex, it was necessary to construct a pretreatment facility. An important aspect of the trench construction was the management of contaminated soil and construction water. Contaminated soils were placed into storage containers and held for future treatment and disposal. All water pumped from the trench during construction was stored in large bladder tanks, analyzed for hazardous constituents, and upon finding none, was discharged

  6. The influence of granulating solvents on drug release from tablets ...

    African Journals Online (AJOL)

    ... significantly lower than the other wet granulated tablets, but higher than the matrix tablets. The granulating solvent influenced the release of drug which increased with increase in the water content. Key Words: Grewia gum: Granulating solvents; Release mechanisms. Journal of Pharmacy and Bioresources Vol.1(1) 2004: ...

  7. Recent solvent extraction experience at Savannah River

    International Nuclear Information System (INIS)

    Gray, L.W.; Burney, G.A.; Gray, J.H.; Hodges, M.E.; Holt, D.L.; Macafee, I.M.; Reif, D.J.; Shook, H.E.

    1986-01-01

    Tributyl phosphate-based solvent extraction processes have been used at Savannah River for more than 30 years to separate and purify thorium, uranium, neptunium, plutonium, americium, and curium isotopes. This report summarizes the advancement of solvent extraction technology at Savannah River during the 1980's. Topics that are discussed include equipment improvements, solvent treatment, waste reduction, and an improved understanding of the various chemistries in the process streams entering, within, and leaving the solvent extraction processes

  8. The effect of organic water-miscible solvents on the extraction of uranium by TOA

    International Nuclear Information System (INIS)

    Shi Xiukun; Shen Xinghai; Pen Qixiu; Gao Hongchen

    1989-01-01

    The effect of organic water-miscible solvents, such as methanol, ethanol, acetone, dioxane, glycol, dimethylsulfoxide (DMSO), dimethylformamide (DMF), tetrahydrofurance (THF) in aqueous phase on the extraction of uranyl sulphate by tri-n-octylamine (TOA) has been investigated. All data obtained showed that the addition of alcohols, ketones etc. into aqueous phase brings about an increase of distribution ratio of uranium, whereas the addition of DMSO, DMF etc. brings about a decrease of distribution ratio of uranium. In the present study, the regularity and mechanism of extraction with TOA are further studied and discussed from the measurements of some physical properties, such as dielectric constant, interface tension etc

  9. Next Generation Solvent Performance in the Modular Caustic Side Solvent Extraction Process - 15495

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Tara E. [Savannah River Remediation, LLC., Aiken, SC (United States); Scherman, Carl [Savannah River Remediation, LLC., Aiken, SC (United States); Martin, David [Savannah River Remediation, LLC., Aiken, SC (United States); Suggs, Patricia [Savannah River Site (SRS), Aiken, SC (United States)

    2015-01-14

    Changes to the Modular Caustic Side Solvent Extraction Unit (MCU) flow-sheet were implemented in the facility. Implementation included changing the scrub and strip chemicals and concentrations, modifying the O/A ratios for the strip, scrub, and extraction contactor banks, and blending the current BoBCalixC6 extractant-based solvent in MCU with clean MaxCalix extractant-based solvent. During the successful demonstration period, the MCU process was subject to rigorous oversight to ensure hydraulic stability and chemical/radionuclide analysis of the key process tanks (caustic wash tank, solvent hold tank, strip effluent hold tank, and decontaminated salt solution hold tank) to evaluate solvent carryover to downstream facilities and the effectiveness of cesium removal from the liquid salt waste. Results indicated the extraction of cesium was significantly more effective with an average Decontamination Factor (DF) of 1,129 (range was 107 to 1,824) and that stripping was effective. The contactor hydraulic performance was stable and satisfactory, as indicated by contactor vibration, contactor rotational speed, and flow stability; all of which remained at or near target values. Furthermore, the Solvent Hold Tank (SHT) level and specific gravity was as expected, indicating that solvent integrity and organic hydraulic stability were maintained. The coalescer performances were in the range of processing results under the BOBCalixC6 flow sheet, indicating negligible adverse impact of NGS deployment. After the Demonstration period, MCU began processing via routine operations. Results to date reiterate the enhanced cesium extraction and stripping capability of the Next Generation Solvent (NGS) flow sheet. This paper presents process performance results of the NGS Demonstration and continued operations of MCU utilizing the blended BobCalixC6-MaxCalix solvent under the NGS flowsheet.

  10. Effect of solvent-controlled aggregation on the intrinsic emission properties of PAMAM dendrimers

    International Nuclear Information System (INIS)

    Jasmine, Maria J.; Kavitha, Manniledam; Prasad, Edamana

    2009-01-01

    Solvent-induced aggregation and its effect on the intrinsic emission properties of amine, hydroxy and carboxylate terminated, poly(amidoamine) (PAMAM) dendrimers have been investigated in glycerol, ethylene glycol, methanol, ethylene diamine and water. Altering the solvent medium induces remarkable changes in the intrinsic emission properties of the PAMAM dendrimers at identical concentration. Upon excitation at 370 nm, amine terminated PAMAM dendrimer exhibits an intense emission at 470 nm in glycerol, ethylene glycol as well as glycerol-water mixtures. Conversely, weak luminescence is observed for hydroxy and carboxylate terminated PAMAM dendrimers in the same solvent systems. When the solvent is changed to ethylene diamine, hydroxy terminated PAMAM exhibits intense blue emission at 425 nm. While the emission intensity is varied when the solvent milieu is changed, excited state lifetime values of PAMAM dendrimers remain independent of the solvent used. UV-visible absorption and dynamic light scattering (DLS) experiments confirm the formation of solvent-controlled dendrimer aggregates in the systems. Comparison of the fluorescence and DLS data reveals that the size distribution of the dendrimer aggregates in each solvent system is distinct, which control the intrinsic emission intensity from PAMAM dendrimers. The experimental results suggest that intrinsic emission intensity from PAMAM dendrimers can be regulated by proper selection of solvents at neutral conditions and room temperature

  11. Explosive treatment of Illinois No.6 coal with a mixed solvent of water and cyclohexanol; Mizu-cyclohexanol kongo yozai ni yoru Illinois tan no bakusai shori

    Energy Technology Data Exchange (ETDEWEB)

    Hashimoto, T.; Takada, H.; Asami, K.; Yano, M. [Osaka City University, Osaka (Japan). Faculty of Engineering

    1996-10-28

    Coal was treated at high temperature under high pressure in the binary system mixed solvent of water and organic solvent, and the solvent treated coal was liquefied. When the treated coal was treated again by the explosive method in which high temperature and pressure were released immediately, the oil yield was higher than that by the normal method in which high temperature and pressure were reduced gradually to room temperature and atmospheric pressure. In this study, an explosive treatment unit with increased scale of sample amount was newly fabricated. Illinois No.6 coal was treated by the explosive method in a mixed solvent of water and cyclohexanol using this unit. Changes in shape on the surface, specific surface area, and functional groups were analyzed. The explosively treated coal contained more amount of low boiling point components than the normally treated coal. It was suggested that the oil yield of explosively treated coal increased due to the liquefaction of these components during the successive hydrogenation process. For the explosively treated coal, micro pores were fractured by the rapid change in the volume of solvent molecules, and the specific surface area was smaller than that of the normally treated coal. When the treatment temperature was increased from 300{degree}C to 350{degree}C, specific surface areas of both the treated coals increased. 2 refs., 3 figs., 2 tabs.

  12. Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.

    Science.gov (United States)

    Hylsová, Michaela; Carbain, Benoit; Fanfrlík, Jindřich; Musilová, Lenka; Haldar, Susanta; Köprülüoğlu, Cemal; Ajani, Haresh; Brahmkshatriya, Pathik S; Jorda, Radek; Kryštof, Vladimír; Hobza, Pavel; Echalier, Aude; Paruch, Kamil; Lepšík, Martin

    2017-01-27

    We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that the biphenyl substituent at position 5 of the pyrazolo[1,5-a]pyrimidine scaffold was located in a previously unexplored pocket and that six water molecules resided in the active site. Using molecular dynamics, protein-ligand interactions and active-site water H-bond networks as well as thermodynamics were probed. Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model. Such a standard treatment failed to produce a correlation with the experiment (R 2  = 0.49). However, the addition of the active-site waters resulted in significant improvement (R 2  = 0.68). The activities of the compounds could thus be interpreted by taking into account their specific noncovalent interactions with CDK2 and the active-site waters. In summary, using a combination of several experimental and theoretical approaches we demonstrate that the inclusion of explicit solvent effects enhance QM/COSMO scoring to produce a reliable structure-activity relationship with physical insights. More generally, this approach is envisioned to contribute to increased accuracy of the computational design of novel inhibitors. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  13. Influence of Solvent Composition on the Performance of Spray-Dried Co-Amorphous Formulations

    DEFF Research Database (Denmark)

    Mishra, Jaya; Rades, Thomas; Löbmann, Korbinian

    2018-01-01

    Ball-milling is usually used to prepare co-amorphous drug–amino acid (AA) mixtures. In this study, co-amorphous drug–AA mixtures were produced using spray-drying, a scalable industrially preferred preparation method. The influence of the solvent type and solvent composition was investigated....... Mixtures of indomethacin (IND) and each of the three AAs arginine, histidine, and lysine were ball-milled and spray-dried at a 1:1 molar ratio, respectively. Spray-drying was performed at different solvent ratios in (a) ethanol and water mixtures and (b) acetone and water mixtures. Different ratios...... that using spray-drying as a preparation method, all IND–AA mixtures could be successfully converted into the respective co-amorphous forms, irrespective of the type of solvent used, but depending on the solvent mixture ratios. Both ball-milled and spray-dried co-amorphous samples showed an enhanced...

  14. Influences of surface and solvent on retention of HEMA/mixture components after evaporation.

    Science.gov (United States)

    Garcia, Fernanda C P; Wang, Linda; Pereira, Lúcia C G; de Andrade e Silva, Safira M; Júnior, Luiz M; Carrilho, Marcela Rocha de Oliveira

    2010-01-01

    This study examined the retention of solvents within experimental HEMA/solvent primers after two conditions for solvent evaporation: from a free surface or from dentine surface. Experimental primers were prepared by mixing 35% HEMA with 65% water, methanol, ethanol or acetone (v/v). Aliquots of each primer (50 microl) were placed on glass wells or they were applied to the surface of acid-etched dentine cubes (2mm x 2mm x 2mm) (n=5). For both conditions (i.e. from free surface or dentine cubes), change in primers mass due to solvent evaporation was gravimetrically measured for 10min at 51% RH and 21 degrees C. The rate of solvent evaporation was calculated as a function of loss of primers mass (%) over time. Data were analysed by two-way ANOVA and Student-Newman-Keuls (pevaporation rate (%/min) depending on the solvent present in the primer and the condition for evaporation (from free surface or dentine cubes) (pevaporation for HEMA/acetone primer was almost 2- to 10-times higher than for HEMA/water primer depending whether evaporation occurred, respectively, from a free surface or dentine cubes. The rate of solvent evaporation varied with time, being in general highest at the earliest periods. The rate of solvent evaporation and its retention into HEMA/solvent primers was influenced by the type of the solvent and condition allowed for their evaporation.

  15. Ion-solvent interactions and the complex behaviour of U(IV) and U(VI) with chloro-ligands in ethanol-water mixtures

    International Nuclear Information System (INIS)

    Kim, J.I.; Duschner, H.; Hashimoto, T.; Born, H.J.

    1975-01-01

    The complex chemical behaviour of U(IV) and U(VI) in amphiprotic solutions, especially in mixtures of solvents, was investigated using ion exchange and solvent extraction methods. The experimental data was used, on the one hand, in order to obtain complexing constants in dependence of ligands and their concentration as well as of the agent and to classify these in a universal scale of ion activities with water as reference point, and on the other hand, to explain the interactions between central atom, ligand and solvating molecule. One aim of these investigations is to understand the basic mechanisms in adjusting the equilibrium between two different phases in the separation chemistry of these elements. (orig./LH) [de

  16. Solvent Retention Capacities of Oat Flour

    Directory of Open Access Journals (Sweden)

    Qianwen Niu

    2017-03-01

    Full Text Available This study measured the solvent retention capacities (SRCs of flours from eight oat varieties and one wheat variety against different solvents to explore the swelling volume of oat flour with different solvents, and thus provide a theoretical basis for quick β-glucan analysis. The SRC profile consists of water SRC (WSRC, 50% sucrose SRC (SSRC, 5% lactic acid SRC (LASRC, 5% Na2CO3 SRC (SCASRC, NaCl SRC (SCSRC, CaCl2 SRC (CCSRC, FeCl3 SRC (FCSRC, sodium cholate SRC (SCHSRC, NaOH (pH 10 SRC (SHSRC, Na2CO3 (pH 10 SRC (SCABSRC and SDS (pH 10 SRC (SDSSRC values, and a Chopin SRC kit was used to measure the SRC value. SRCs of the oat flours increased when the solvents turned from neutral (water and NaCl to acidic (5% lactic acid or alkaline (5% Na2CO3, CaCl2, FeCl3, NaOH and pH 10 Na2CO3, and rose as the metal ion valencies of the metal salts (NaCl, CaCl2 and FeCl3 increased. The β-glucan contents were significantly positively correlated with the SCSRC (0.83**, CCSRC (0.82**, SCHSRC (0.80** and FCSRC (0.78*. SRC measurements of β-glucan in oat flours revealed that the CCSRC values were related with β-glucan (0.64* but not related with protein and starch. CaCl2 could therefore potentially be exploited as a reagent for β-glucan assay.

  17. Polystyrene Microbeads by Dispersion Polymerization: Effect of Solvent on Particle Morphology

    Directory of Open Access Journals (Sweden)

    Lei Jinhua

    2014-01-01

    Full Text Available Polystyrene microspheres (PS were synthesized by dispersion polymerization in ethanol/2-Methoxyethanol (EtOH/EGME blend solvent using styrene (St as monomer, azobisisobutyronitrile (AIBN as initiator, and PVP (polyvinylpyrrolidone K-30 as stabilizer. The typical recipe of dispersion polymerization is as follows: St/Solvent/AIBN/PVP = 10 g/88 g/0.1 g/2 g. The morphology of polystyrene microspheres was characterized by the scanning electron microscopy (SEM and the molecular weights of PS particles were measured by the Ubbelohde viscometer method. The effect of ethanol content in the blend solvent on the morphology and molecular weight of polystyrene was studied. We found that the size of polystyrene microspheres increased and the molecular weight of polystyrene microspheres decreased with the decreasing of the ethanol content in the blend solvent from 100 wt% to 0 wt%. What is more, the size monodispersity of polystyrene microspheres was quite good when the pure ethanol or pure 2-Methoxyethanol was used; however when the blend ethanol/2-Methoxyethanol solvent was used, the polystyrene microspheres became polydisperse. We further found that the monodispersity of polystyrene microspheres can be significantly improved by adding a small amount of water into the blend solvent; the particles became monodisperse when the content of water in the blend solvent was up to 2 wt%.

  18. Produced Water Treatment Using the Switchable Polarity Solvent Forward Osmosis (SPS FO) Desalination Process: Preliminary Engineering Design Basis

    Energy Technology Data Exchange (ETDEWEB)

    Wendt, Daniel; Adhikari, Birendra; Orme, Christopher; Wilson, Aaron

    2016-05-01

    Switchable Polarity Solvent Forward Osmosis (SPS FO) is a semi-permeable membrane-based water treatment technology. INL is currently advancing SPS FO technology such that a prototype unit can be designed and demonstrated for the purification of produced water from oil and gas production operations. The SPS FO prototype unit will used the thermal energy in the produced water as a source of process heat, thereby reducing the external process energy demands. Treatment of the produced water stream will reduce the volume of saline wastewater requiring disposal via injection, an activity that is correlated with undesirable seismic events, as well as generate a purified product water stream with potential beneficial uses. This paper summarizes experimental data that has been collected in support of the SPS FO scale-up effort, and describes how this data will be used in the sizing of SPS FO process equipment. An estimate of produced water treatment costs using the SPS FO process is also provided.

  19. Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H2 in Lewis Basic Solvents.

    Science.gov (United States)

    Heshmat, Mojgan; Privalov, Timofei

    2017-08-25

    Brønsted acidification of water by Lewis acid (LA) complexation is one of the fundamental principles in chemistry. Using transition-state calculations (TS), herein we investigate the role that Brønsted acidification of the LA-bound water might play in the mechanism of the hydrogenation of carbonyl compounds in Lewis basic solvents under non-anhydrous conditions. The potential energy scans and TS calculations were carried out with a series of eight borane LAs as well as the commonly known strong LA AlCl 3 in 1,4-dioxane or THF as Lewis basic solvents. Our molecular model consists of the dative LA-water adduct with hydrogen bonds to acetone and a solvent molecule plus one additional solvent molecule that participates is the TS structure describing the cleavage of H 2 at acetone's carbonyl carbon atom. In all the molecular models applied here, acetone (O=CMe 2 ) is the archetypical carbonyl substrate. We demonstrate that Brønsted acidification of the LA-bound water can indeed lower the barrier height of the solvent-involving H 2 -cleavage at the acetone's carbonyl carbon atom. This is significant because at present it is believed that the mechanism of the herein considered reaction is described by the same mechanism regardless of whether the reaction conditions are strictly anhydrous or non-anhydrous. Our results offer an alternative to this belief that warrants consideration and further study. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Synthesis of sol–gel silica particles in reverse micelles with mixed-solvent polar cores: tailoring nanoreactor structure and properties

    Energy Technology Data Exchange (ETDEWEB)

    Bürglová, Kristýna; Hlaváč, Jan [Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry (Czech Republic); Bartlett, John R., E-mail: jbartlett@usc.edu.au [University of the Sunshine Coast, Faculty of Science, Health, Education and Engineering (Australia)

    2015-07-15

    In this paper, we describe a new approach for producing metal oxide nano- and microparticles via sol–gel processing in confined media (sodium bis(2-ethylhexyl)sulfosuccinate reverse micelles), in which the chemical and physical properties of the polar aqueous core of the reverse micelles are modulated by the inclusion of a second polar co-solvent. The co-solvents were selected for their capacity to solubilise compounds with low water solubility and included dimethylsulfoxide, dimethylformamide, ethylene glycol, n-propanol, dimethylacetamide and N-methylpyrrolidone. A broad range of processing conditions across the sodium bis(2-ethylhexyl)sulfosuccinate/cyclohexane/water phase diagram were identified that are suitable for preparing particles with dimensions <50 to >500 nm. In contrast, only a relatively narrow range of processing conditions were suitable for preparing such particles in the absence of the co-solvents, highlighting the role of the co-solvent in modulating the properties of the polar core of the reverse micelles. A mechanism is proposed that links the interactions between the various reactive sites on the polar head group of the surfactant and the co-solvent to the nucleation and growth of the particles.

  1. Effect of solvent content on resin hybridization in wet dentin bonding.

    Science.gov (United States)

    Wang, Yong; Spencer, Paulette; Yao, Xiaomei; Brenda, Bohaty

    2007-09-15

    With wet bonding techniques, the channels between the demineralized dentin collagen fibrils are filled with debris, solvent, and water. Commercial adhesives include solvents such as ethanol or acetone to facilitate resin-infiltration into this wet substrate. Under in vivo conditions, the solvent may be diluted because of repeated exposure of the material to the atmosphere, or concentrated because of separation of the bonding liquids into layers within the bottle. The purpose of this study was to investigate the effect of different concentrations of ethanol (10-50%) on infiltration of the adhesive resin and collagen fibril encapsulation in the adhesive/dentin interface using light microscopy, micro-Raman spectroscopy, and scanning electron microscopy. The results indicated that under wet bonding conditions the hybridization process was highly sensitive to the initial solvent concentration in the adhesive system. The staining and scanning electron microscopy results showed that the quality of the interfacial hybrid layer was poor at the lower (10%) or higher (50%) ethanol content. Micro-Raman analysis indicated that there was a distinct difference in the degree of adhesive penetration among adhesives containing different concentrations of ethanol. Adhesives containing 10 or 50% ethanol did not realize effective penetration; the penetration of the adhesive monomers increased dramatically when the initial ethanol content was 30%. The amount of solvents are essential for achieving effective bonding to dentin. Copyright 2007 Wiley Periodicals, Inc.

  2. Extractability of Lanthanoids(III) into Solvents Contributing to Environmental Protection

    International Nuclear Information System (INIS)

    Hasegawa, Y.; Hara, M.

    1999-01-01

    To perform effective mutual separation of lanthanoids(III) by solvent extraction with avoiding several problems caused by diffusion of organic solvents into air and into water , into commercial available mixed solvents, aliphatic and aromatic solvents consisting of carbon number of 9 to 12, which have high flash points, the extraction of lanthanoid(III) thiocyanates with trioctylphosphine oxide has been measured and the equilibrium constants have been determined across lanthanoid series. Then the extraction constants were compared with those of single solvents, hexane and benzene , widely being used as solvents for liquid-liquid extraction. The extraction constants obtained for the aliphatic mixed solvents are very similar to those for hexane across lanthanoid series. The variation of the constants for aromatic mixed solvents is also similar to that for benzene. The pattern of the variation of the distribution ratio under a constant condition across the series is similar to each other, either using the aliphatic solvents or using aromatic ones, except for in the middle of the series. Accordingly, the use of the high molecular weight mixed aromatic solvents would be recommendable as organic solvents in the mutual separation of lanthanoids from the point of view of safety for fire and health for the people handling the extraction

  3. Online analytical investigations on solvent-, temperature- and water vapour-induced phase transformations of citric acid

    Energy Technology Data Exchange (ETDEWEB)

    Helmdach, L.; Ulrich, J. [Martin-Luther-Universitaet Halle-Wittenberg, Zentrum fuer Ingenieurwissenschaft, Verfahrenstechnik/TVT, Halle (Saale) (Germany); Feth, M.P. [Sanofi-Aventis Deutschland GmbH, Chemical and Process Development Frankfurt Chemistry, Frankfurt (Germany)

    2012-09-15

    It was demonstrated exemplarily for the crystallization of citric acid that the usage of an ultrasound device as well as Raman spectroscopy enables the inline measurement and the control of phase transitions. The influence of different solvent compositions (water and ethanol-water) on the crystallization of citric acid was investigated. By increasing the ethanol content the transformation point was shifted towards higher temperatures. In addition, a strong impact on the nucleation point as well as on the crystal habit was detected in ethanol-water mixtures. The results lead to the assumption that a citric acid solvate exists, which is, however, highly unstable upon isolation from mother liquor and converts fast into the known anhydrate or monohydrate forms of citric acid. The presence of such a solvate, however, could not be proven during this study. Furthermore, factors such as temperature and humidity which might influence the phase transition of the solid product were analyzed by Hotstage-Raman Spectroscopy and Water Vapor Sorption Gravimetry-Dispersive Raman Spectroscopy. Both, temperature as well as humidity show a strong influence on the behaviour of CAM. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Solvent extraction

    Energy Technology Data Exchange (ETDEWEB)

    Coombs, D.M.; Latimer, E.G.

    1988-01-05

    It is an object of this invention to provide for the demetallization and general upgrading of heavy oil via a solvent extracton process, and to improve the efficiency of solvent extraction operations. The yield and demetallization of product oil form heavy high-metal content oil is maximized by solvent extractions which employ either or all of the following techniques: premixing of a minor amount of the solvent with feed and using countercurrent flow for the remaining solvent; use of certain solvent/free ratios; use of segmental baffle tray extraction column internals and the proper extraction column residence time. The solvent premix/countercurrent flow feature of the invention substantially improves extractions where temperatures and pressures above the critical point of the solvent are used. By using this technique, a greater yield of extract oil can be obtained at the same metals content or a lower metals-containing extract oil product can be obtained at the same yield. Furthermore, the premixing of part of the solvent with the feed before countercurrent extraction gives high extract oil yields and high quality demetallization. The solvent/feed ratio features of the invention substanially lower the captial and operating costs for such processes while not suffering a loss in selectivity for metals rejection. The column internals and rsidence time features of the invention further improve the extractor metals rejection at a constant yield or allow for an increase in extract oil yield at a constant extract oil metals content. 13 figs., 3 tabs.

  5. Effects of Extraction Solvents on the Quantification of Free Amino Acids in Lyophilised Brewer’s Yeast

    Directory of Open Access Journals (Sweden)

    Andreea STĂNILĂ

    2018-05-01

    Full Text Available The aim of this work was to test some solvents in order to improve the free amino acids extraction from lyophilised brewer’s yeast. The brewer’ yeast was treated with four types of extraction solvents: Solvent I – acetonitrile 25%/HCl 0.01M (ACN; Solvent II – ethanol 80%; solvent III – HCl 0.05M/deionized water (1/1 volume; Solvent IV – HCl 0.05M/ethanol 80% (1/1 volume. The supernatants were analysed by HPLC-DAD-ESI-MS method. Acetonitrile provided the less quantities and number of amino acids extracted due to its weaker polarity. Solvent II and IV (ethanol, respectively acidified ethanol, which have an increased polarity, extracted 15 amino acids due to the addition of HCl in solvent IV. Solvent III (acidified water proved to be the best extraction solvent for the amino acids from brewer’s yeast providing the separation of 17 compounds: GLN, ASN, SER, GLY, ALA, ORN, PRO, HIS, LYS, GLU, TRP, LEU, PHE, ILE, AAA, HPHE, TYR.

  6. High-yield exfoliation of tungsten disulphide nanosheets by rational mixing of low-boiling-point solvents

    Science.gov (United States)

    Sajedi-Moghaddam, Ali; Saievar-Iranizad, Esmaiel

    2018-01-01

    Developing high-throughput, reliable, and facile approaches for producing atomically thin sheets of transition metal dichalcogenides is of great importance to pave the way for their use in real applications. Here, we report a highly promising route for exfoliating two-dimensional tungsten disulphide sheets by using binary combination of low-boiling-point solvents. Experimental results show significant dependence of exfoliation yield on the type of solvents as well as relative volume fraction of each solvent. The highest yield was found for appropriate combination of isopropanol/water (20 vol% isopropanol and 80 vol% water) which is approximately 7 times higher than that in pure isopropanol and 4 times higher than that in pure water. The dramatic increase in exfoliation yield can be attributed to perfect match between the surface tension of tungsten disulphide and binary solvent system. Furthermore, solvent molecular size also has a profound impact on the exfoliation efficiency, due to the steric repulsion.

  7. Solubility of cefoxitin acid in different solvent systems

    International Nuclear Information System (INIS)

    Yuan, Fuhong; Wang, Yongli; Xiao, Liping; Huang, Qiaoyin; Xu, Jinchao; Jiang, Chen; Hao, Hongxun

    2016-01-01

    Highlights: • The solubility of cefoxitin acid in different solvent systems was measured. • Three models were used to correlate the solubility data. • The dissolution enthalpy of the dissolution process was calculated. - Abstract: Cefoxitin acid is one kind of important pharmaceutical intermediate. Its solubility is crucial for designing and optimizing the crystallization processes. In this work, the solubility of cefoxitin acid in organic solvents (methanol, acetonitrile, ethanol, isopropanol, n-propanol and ethyl acetate), water and water-methanol mixtures was measured spectrophotometrically using a shake-flask method within the temperature range 278.15–303.15 K. PXRD data and the Karl Fischer method were used to verify the crystal form stability of cefoxitin acid in the solubility measuring process. The melting points, the enthalpy and entropy of fusion were estimated. Results showed that the solubility of cefoxitin acid increases with the increasing temperature in all tested solvents in this work, and the solubility of cefoxitin acid increases with the increasing methanol concentration in water-methanol mixtures. The experimental solubility values were well correlated using the modified Apelblat equation, NRTL model and CNIBS/R-K model. An equation proposed by Williamson was adopted to calculate the molar enthalpy during the dissolution process.

  8. Standardization of solvent extraction procedure for determination of uranium in sea water

    International Nuclear Information System (INIS)

    Maity, Sukanta; Dusane, C.B.; Sahu, S.K.; Pandit, G.G.

    2014-01-01

    Marine ecosystem is becoming polluted by heavy metals and naturally occurring radionuclides due to rapid industrialization and human activities. Many contaminants such as heavy metals and naturally occurring radionuclides though occur at extremely low concentration in sea water, are accumulated by marine organisms and concentrations in their body tissue can be hundreds of times greater than sea water. As human being consume different marine organisms like biota, can lead potential health problem to human being. Uranium is a naturally occurring radioactive element which is important for nuclear technology. However, mineral resources for uranium are limited. Seawater is a major source of uranium. The total estimated quantity of uranium in seawater is around four and a half billion tones. Thus, the oceans have the potential to become the most eco-friendly and long sustainable resource for uranium. A number of countries in the world are in search of techniques to recover uranium from seawater economically. For this purpose and also for the environmental monitoring, the determination of uranium in seawater is very much important. Seawater contains very high concentrations of salts and its uranium content is very low. Accordingly, the separation and preconcentration of uranium is usually involved in the analytical procedures used for the determination of uranium in seawater. In the present study solvent extraction procedure was adopted for the determination of uranium in sea water collected from different locations across Thane Creek area, Mumbai, India

  9. Influence of solvents in the preparation of cobalt sulfide for supercapacitors

    Science.gov (United States)

    Srinivasa Rao, S.; Punnoose, Dinah; Venkata Tulasivarma, Chebrolu; Gopi, Chandu V. V. M.; Prabakar, Kandasamy; Kim, Hee-Je

    2017-01-01

    In this study, cobalt sulfide (CoS) electrodes are synthesized using various solvents such as water, ethanol and a combination of the two via a facile chemical bath deposition method on Ni foam. The crystalline nature, chemical states and surface morphology of the prepared CoS nanoparticles are characterized using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and transition electron microscopy. The electrochemical properties of CoS electrodes are also evaluated using cyclic voltammetry, galvanostatic charge–discharge and electrochemical impedance spectroscopy. When used as an electrode for a supercapacitor, CoS prepared with ethanol as a solvent exhibits a capacitance of 41.36 F g−1 at 1.5 A g−1, which is significantly better than that prepared using water and water/ethanol-based solvents (31.66 and 18.94 F g−1 at 1.5 A g−1, respectively). This superior capacitance is attributed to the ideal surface morphology of the solvent, which allows for easy diffusion of electrolyte ions into the inner region of the electrode. High electrical conduction enables a high rate capability. These results suggest that CoS nanoparticles are highly promising for energy storage applications as well as photocatalysis, electrocatalysis, water splitting and solar cells, among others. These results show that CoS is a promising positive electrode material for practical supercapacitors. PMID:28989753

  10. Influence of solvents in the preparation of cobalt sulfide for supercapacitors

    Science.gov (United States)

    Anil Kumar, Yedluri; Srinivasa Rao, S.; Punnoose, Dinah; Venkata Tulasivarma, Chebrolu; Gopi, Chandu V. V. M.; Prabakar, Kandasamy; Kim, Hee-Je

    2017-09-01

    In this study, cobalt sulfide (CoS) electrodes are synthesized using various solvents such as water, ethanol and a combination of the two via a facile chemical bath deposition method on Ni foam. The crystalline nature, chemical states and surface morphology of the prepared CoS nanoparticles are characterized using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and transition electron microscopy. The electrochemical properties of CoS electrodes are also evaluated using cyclic voltammetry, galvanostatic charge-discharge and electrochemical impedance spectroscopy. When used as an electrode for a supercapacitor, CoS prepared with ethanol as a solvent exhibits a capacitance of 41.36 F g-1 at 1.5 A g-1, which is significantly better than that prepared using water and water/ethanol-based solvents (31.66 and 18.94 F g-1 at 1.5 A g-1, respectively). This superior capacitance is attributed to the ideal surface morphology of the solvent, which allows for easy diffusion of electrolyte ions into the inner region of the electrode. High electrical conduction enables a high rate capability. These results suggest that CoS nanoparticles are highly promising for energy storage applications as well as photocatalysis, electrocatalysis, water splitting and solar cells, among others. These results show that CoS is a promising positive electrode material for practical supercapacitors.

  11. Effect of reaction solvent on hydroxyapatite synthesis in sol-gel process

    Science.gov (United States)

    Nazeer, Muhammad Anwaar; Yilgor, Emel; Yagci, Mustafa Baris; Unal, Ugur; Yilgor, Iskender

    2017-12-01

    Synthesis of hydroxyapatite (HA) through sol-gel process in different solvent systems is reported. Calcium nitrate tetrahydrate (CNTH) and diammonium hydrogen phosphate (DAHP) were used as calcium and phosphorus precursors, respectively. Three different synthesis reactions were carried out by changing the solvent media, while keeping all other process parameters constant. A measure of 0.5 M aqueous DAHP solution was used in all reactions while CNTH was dissolved in distilled water, tetrahydrofuran (THF) and N,N-dimethylformamide (DMF) at a concentration of 0.5 M. Ammonia solution (28-30%) was used to maintain the pH of the reaction mixtures in the 10-12 range. All reactions were carried out at 40 ± 2°C for 4 h. Upon completion of the reactions, products were filtered, washed and calcined at 500°C for 2 h. It was clearly demonstrated through various techniques that the dielectric constant and polarity of the solvent mixture strongly influence the chemical structure and morphological properties of calcium phosphate synthesized. Water-based reaction medium, with highest dielectric constant, mainly produced β-calcium pyrophosphate (β-CPF) with a minor amount of HA. DMF/water system yielded HA as the major phase with a very minor amount of β-CPF. THF/water solvent system with the lowest dielectric constant resulted in the formation of pure HA.

  12. Batch extracting process using magnetic particle held solvents

    Science.gov (United States)

    Nunez, L.; Vandergrift, G.F.

    1995-11-21

    A process is described for selectively removing metal values which may include catalytic values from a mixture containing same, wherein a magnetic particle is contacted with a liquid solvent which selectively dissolves the metal values to absorb the liquid solvent onto the magnetic particle. Thereafter the solvent-containing magnetic particles are contacted with a mixture containing the heavy metal values to transfer metal values into the solvent carried by the magnetic particles, and then magnetically separating the magnetic particles. Ion exchange resins may be used for selective solvents. 5 figs.

  13. Ionic magnetic fluids in polar solvents with tuned counter-ions

    Energy Technology Data Exchange (ETDEWEB)

    Lopes Filomeno, C. [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Grupo de Fluidos Complexos Inst. de Quimica, Univ. de Brasília, Brasília (DF) (Brazil); Kouyaté, M. [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Cousin, F. [Lab. Léon Brillouin – CE-Saclay, Gif-sur-Yvette (France); Demouchy, G. [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Dpt de physique, Univ. de Cergy Pontoise, Cergy-Pontoise (France); Dubois, E.; Michot, L.; Mériguet, G. [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Perzynski, R., E-mail: regine.perzynski@upmc.fr [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Peyre, V.; Sirieix-Plénet, J. [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Lab. PHENIX, Paris (France); Tourinho, F.A. [Grupo de Fluidos Complexos Inst. de Quimica, Univ. de Brasília, Brasília (DF) (Brazil)

    2017-06-01

    The aim of the present study is to propose a new reproducible method for preparing colloidal dispersions of electrostatically charged nanoparticles (NPs) in polar solvents with different kinds of counter-ions. Maghemite NPs are here dispersed in solvents of different dielectric constant, namely water, dimethylsulfoxide (DMSO) and an ionic liquid, ethylammonium nitrate (EAN). If the existence of a NP superficial charge happens to be necessary for the colloidal stability of the dispersions in these three solvents, the standard DLVO theory cannot be used any more to describe the colloidal stability in EAN. The structure of the dispersions and the strength of the interparticle repulsion are investigated by small angle X-ray scattering measurements, in association with Ludwig–Soret coefficient determinations. Specificities, associated to the nature of the counter-ions are identified in this work on the colloidal stability, on the interparticle repulsion and on the Ludwig–Soret coefficient. - Highlights: • A controlled synthesis of ionic magnetic fluids in three polar solvents is proposed. • Colloidal repulsion in the magnetic fluids depends on the counter-ion nature. • Soret coefficient of citrate-coated maghemite nanoparticles is probed in water-pH7. • Thermophilicity of nanoparticles depends on the nature of their counter-ions. • Nanoparticles dressed with same counter-ions have solvent-dependent thermoproperties.

  14. Water permeation through the internal water pathway in activated GPCR rhodopsin.

    Directory of Open Access Journals (Sweden)

    Katsufumi Tomobe

    Full Text Available Rhodopsin is a light-driven G-protein-coupled receptor that mediates signal transduction in eyes. Internal water molecules mediate activation of the receptor in a rhodopsin cascade reaction and contribute to conformational stability of the receptor. However, it remains unclear how internal water molecules exchange between the bulk and protein inside, in particular through a putative solvent pore on the cytoplasmic. Using all-atom molecular dynamics simulations, we identified the solvent pore on cytoplasmic side in both the Meta II state and the Opsin. On the other hand, the solvent pore does not exist in the dark-adapted rhodopsin. We revealed two characteristic narrow regions located within the solvent pore in the Meta II state. The narrow regions distinguish bulk and the internal hydration sites, one of which is adjacent to the conserved structural motif "NPxxY". Water molecules in the solvent pore diffuse by pushing or sometimes jumping a preceding water molecule due to the geometry of the solvent pore. These findings revealed a total water flux between the bulk and the protein inside in the Meta II state, and suggested that these pathways provide water molecules to the crucial sites of the activated rhodopsin.

  15. Density and vapour pressure of mixed-solvent desiccant systems (propylene glycol or dipropylene glycol or tripropylene glycol + magnesium chloride + water)

    International Nuclear Information System (INIS)

    Chen, Shang-Yi; Soriano, Allan N.; Leron, Rhoda B.; Li, Meng-Hui

    2014-01-01

    In this present work, new experimental data for density and vapour pressure of the mixed-solvent desiccant systems containing {40 wt% glycol (propylene or dipropylene or tripropylene) + (4 or 9 or 16 wt%) magnesium chloride salt + water} were reported for temperatures up to 343.15 K at normal atmospheric condition. The density and vapour pressure data obtained are presented as a function of temperature and composition. An empirical equation was used to correlate the temperature and compositional dependence of the density values. A model based on the mean spherical approximation for aqueous electrolyte solutions incorporating the pseudo-solvent approach was used to represent the vapour pressure as a function of temperature and composition. Satisfactory results were obtained for both density and vapour pressure calculations

  16. Combination pulsed electric field with ethanol solvent for Nannochloropsis sp. extraction

    Science.gov (United States)

    Nafis, Ghazy Ammar; Mumpuni, Perwitasari Yekti; Indarto, Budiman, Arief

    2015-12-01

    Nowadays, energy is one of human basic needs. As the human population increased, energy consumption also increased. This condition causes energy depletion. In case of the situation, alternative energy is needed to replace existing energy. Microalgae is chosen to become one of renewable energy resource, especially biodiesel, because it contains high amount of lipid instead of other feedstock which usually used. Fortunately, Indonesia has large area of water and high intensity of sunlight so microalgae cultivation becomes easier. Nannochloropsis sp., one of microalgae species, becomes the main focus because of its high lipid content. Many ways to break the cell wall of microalgae so the lipid content inside the microalgae will be released, for example conventional extraction, ultrasonic wave extraction, pressing, and electrical method. The most effective way for extraction is electrical method such as pulsed electric field method (PEF). The principal work of this method is by draining the electrical current into parallel plate. Parallel plate will generate the electrical field to break microalgae cell wall and the lipid will be released. The aim of this work is to evaluate two-stage procedure for extraction of useful components from microalgae Nannochloropsis sp. The first stage of this procedure includes pre-treatment of microalgae by ethanol solvent extraction and the second stage applies the PEF extraction using a binary mixture of water and ethanol solvent. Ethanol is chosen as solvent because it's safer to be used and easier to be handled than other solvent. Some variables that used to study the most effective operation conditions are frequency and duty cycle for microalgae. The optimum condition based on this research are at frequency 1 Hz and duty cycle 13%.

  17. Canyon solvent cleaning

    International Nuclear Information System (INIS)

    Reif, D.J.

    1986-01-01

    The HM Process at the Savannah River Plant (SRP) uses 7.5% tributylphosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, produce decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown the carbonate washing, although removing residual solvent activity does not remove binding ligands that hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM Process first cycle solvent are presented

  18. Distribution of multi-component solvents in solvent vapor extraction chamber

    Energy Technology Data Exchange (ETDEWEB)

    Das, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Marathon Oil Corp., Houston, TX (United States)

    2008-10-15

    Vapex process performance is sensitive to operating pressures, temperatures and the types of solvent used. The hydrocarbon solvents used in Vapex processes typically have between 5 and 10 per cent hydrocarbon impurities, and the accumulation of dense phases inside the vapor chamber reduces gravity drainage potential. This study investigated the partitioning of solvent compounds inside the vapor chamber during in situ Vapex processes.The aim of the study was to examine how the different components of the mixed solvent partitioned inside the extracted chamber during the oil and vapor phase. A 2-D homogenous reservoir model was used to simulate the Vapex process with a solvent mixture comprised of propane and methane at various percentages. The effect of injecting a hot solvent vapor was also investigated. The study showed that injected methane accumulated at both the top and the extraction interface. Accumulations near the top had a positive impact on solvent confinement in thin reservoirs. Diffusion of the solvent component was controlled by gas phase molecular diffusion, and was much faster than the diffusion of solvent molecules in the liquid phase. The use of hot solvent mixtures slowed the extraction process due to lower solvent solubility in the oil phase. It was concluded that the negative impact on viscosity reduction by dilution was not compensated by rises in temperature. 6 refs., 11 figs.

  19. Ultrathin graphene-based membrane with precise molecular sieving and ultrafast solvent permeation

    Science.gov (United States)

    Yang, Q.; Su, Y.; Chi, C.; Cherian, C. T.; Huang, K.; Kravets, V. G.; Wang, F. C.; Zhang, J. C.; Pratt, A.; Grigorenko, A. N.; Guinea, F.; Geim, A. K.; Nair, R. R.

    2017-12-01

    Graphene oxide (GO) membranes continue to attract intense interest due to their unique molecular sieving properties combined with fast permeation. However, their use is limited to aqueous solutions because GO membranes appear impermeable to organic solvents, a phenomenon not yet fully understood. Here, we report efficient and fast filtration of organic solutions through GO laminates containing smooth two-dimensional (2D) capillaries made from large (10-20 μm) flakes. Without modification of sieving characteristics, these membranes can be made exceptionally thin, down to ~10 nm, which translates into fast water and organic solvent permeation. We attribute organic solvent permeation and sieving properties to randomly distributed pinholes interconnected by short graphene channels with a width of 1 nm. With increasing membrane thickness, organic solvent permeation rates decay exponentially but water continues to permeate quickly, in agreement with previous reports. The potential of ultrathin GO laminates for organic solvent nanofiltration is demonstrated by showing >99.9% rejection of small molecular weight organic dyes dissolved in methanol. Our work significantly expands possibilities for the use of GO membranes in purification and filtration technologies.

  20. Multiple sclerosis and organic solvents

    DEFF Research Database (Denmark)

    Mortensen, J T; Brønnum-Hansen, Henrik; Rasmussen, K

    1998-01-01

    We investigated a possible causal relation between exposure to organic solvents in Danish workers (housepainters, typographers/printers, carpenters/cabinetmakers) and onset of multiple sclerosis. Data on men included in the Danish Multiple Sclerosis Register (3,241 men) were linked with data from......, and butchers. Over a follow-up period of 20 years, we observed no increase in the incidence of multiple sclerosis among men presumed to be exposed to organic solvents. It was not possible to obtain data on potential confounders, and the study design has some potential for selection bias. Nevertheless......, the study does not support existing hypotheses regarding an association between occupational exposure to organic solvents and multiple sclerosis....

  1. Combination of solvent extractants for dispersive liquid-liquid microextraction of fungicides from water and fruit samples by liquid chromatography with tandem mass spectrometry.

    Science.gov (United States)

    Pastor-Belda, Marta; Garrido, Isabel; Campillo, Natalia; Viñas, Pilar; Hellín, Pilar; Flores, Pilar; Fenoll, José

    2017-10-15

    A multiresidue method was developed to determine twenty-five fungicides belonging to three different chemical families, oxazoles, strobilurins and triazoles, in water and fruit samples, using dispersive liquid-liquid microextraction (DLLME) and liquid chromatography/tandem mass spectrometry (LC-MS 2 ). Solid-liquid extraction with acetonitrile was used for the analysis in fruits, the extract being used as dispersant solvent in DLLME. Since some of the analytes showed high affinity for chloroform and the others were more efficiently extracted with undecanol, a mixture of both solvents was used as extractant in DLLME. After evaporation of CHCl 3 , the enriched phase was analyzed. Enrichment factors in the 23-119 and 12-60 ranges were obtained for waters and fruits, respectively. The approach was most sensitive for metominostrobin with limits of quantification of 1ngL -1 and 5ngkg -1 in waters and fruits, respectively, while a similar sensitivity was attained for tebuconazole in fruits. Recoveries of the fungicides varied between 86 and 116%. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Measuring solvent barrier properties of paper

    International Nuclear Information System (INIS)

    Bollström, Roger; Saarinen, Jarkko J; Toivakka, Martti; Räty, Jukka

    2012-01-01

    New methods for measuring barrier properties against solvents, acids and bases on dispersion coated paper were developed and investigated. Usability, reliability and repeatability were compared both between the new methods and with the standardized method for measuring barrier properties against water vapor. Barrier properties could be measured with all methods and the results obtained by the different methods were in correlation with each other. A qualitative method based on a trace color provided an indicative result, whereas further developed methods also took into account the durability. The effective barrier lifetime could be measured by measuring the conductivity through the substrate as a function of time, or by utilizing a glass prism where the change in refractive index caused by penetrated liquid was monitored, also as a function of time. Barrier properties against water and humidity were also measured and were found not to be predictors for barrier properties against either solvents, or acids or bases, which supports the need to develop new methods

  3. Influence of processes of structure formation in mixed solvent and anion nature on cadmium ions discharge kinetics from water-dimethylformamide electrolyte

    International Nuclear Information System (INIS)

    Kuznetsov, V.V.; Bozhenko, L.G.; Kucherenko, S.S.; Fedorova, O.V.

    1986-01-01

    Electrochemical reaction of cadmium ion discharge in water-dimethylformamide (DMF) solutions is studied. The influence of DMF concentration in the presence of different anions (ClO 4 - , F - , I - ) on both reaction kinetics and mechanism is discussed on the basis of structural transformations in the mixed solvent and near the surface electrode processes

  4. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

    Science.gov (United States)

    Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

    2016-09-13

    The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

  5. Depleted depletion drives polymer swelling in poor solvent mixtures.

    Science.gov (United States)

    Mukherji, Debashish; Marques, Carlos M; Stuehn, Torsten; Kremer, Kurt

    2017-11-09

    Establishing a link between macromolecular conformation and microscopic interaction is a key to understand properties of polymer solutions and for designing technologically relevant "smart" polymers. Here, polymer solvation in solvent mixtures strike as paradoxical phenomena. For example, when adding polymers to a solvent, such that all particle interactions are repulsive, polymer chains can collapse due to increased monomer-solvent repulsion. This depletion induced monomer-monomer attraction is well known from colloidal stability. A typical example is poly(methyl methacrylate) (PMMA) in water or small alcohols. While polymer collapse in a single poor solvent is well understood, the observed polymer swelling in mixtures of two repulsive solvents is surprising. By combining simulations and theoretical concepts known from polymer physics and colloidal science, we unveil the microscopic, generic origin of this collapse-swelling-collapse behavior. We show that this phenomenon naturally emerges at constant pressure when an appropriate balance of entropically driven depletion interactions is achieved.

  6. Cleanup of 7.5% tributyl phosphate/n-paraffin solvent-extraction solvent

    International Nuclear Information System (INIS)

    Reif, D.J.

    1987-02-01

    The HM process at the Savannah River Plant uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials which influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands which hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM process first cycle solvent is discussed

  7. Hydrophilic actinide complexation studied by solvent extraction radiotracer technique

    International Nuclear Information System (INIS)

    Rydberg, J.

    1996-10-01

    Actinide migration in the ground water is enhanced by the formation of water soluble complexes. It is essential to the risk analysis of a wet repository to know the concentration of central atoms and the ligands in the ground water, and the stability of complexes formed between them. Because the chemical behavior at trace concentrations often differ from that at macro concentrations, it is important to know the chemical behavior of actinides at trace concentrations in ground water. One method used for such investigations is the solvent extraction radiotracer (SXRT) technique. This report describes the SXRT technique in some detail. A particular reason for this analysis is the claim that complex formation constants obtained by SXRT are less reliable than results obtained by other techniques. It is true that several difficulties are encountered in the application of SXRT technique to actinide solution, such as redox instability, hydrophilic complexation by side reactions and sorption, but it is also shown that a careful application of the SXRT technique yields results as reliable as by any other technique. The report contains a literature survey on solvent extraction studies of actinide complexes formed in aqueous solutions, particularly by using the organic reagent thenoyltrifluoroacetone (TTA) dissolved in benzene or chloroform. Hydrolysis constants obtained by solvent extraction are listed as well as all actinide complexes studied by SX with inorganic and organic ligands. 116 refs, 11 tabs

  8. Hydrophilic actinide complexation studied by solvent extraction radiotracer technique

    Energy Technology Data Exchange (ETDEWEB)

    Rydberg, J [Chalmers Univ. of Technology, Goeteborg (Sweden). Dept. of Nuclear Chemistry and Radiochemistry Consultant Group, Vaestra Froelunda (Sweden)

    1996-10-01

    Actinide migration in the ground water is enhanced by the formation of water soluble complexes. It is essential to the risk analysis of a wet repository to know the concentration of central atoms and the ligands in the ground water, and the stability of complexes formed between them. Because the chemical behavior at trace concentrations often differ from that at macro concentrations, it is important to know the chemical behavior of actinides at trace concentrations in ground water. One method used for such investigations is the solvent extraction radiotracer (SXRT) technique. This report describes the SXRT technique in some detail. A particular reason for this analysis is the claim that complex formation constants obtained by SXRT are less reliable than results obtained by other techniques. It is true that several difficulties are encountered in the application of SXRT technique to actinide solution, such as redox instability, hydrophilic complexation by side reactions and sorption, but it is also shown that a careful application of the SXRT technique yields results as reliable as by any other technique. The report contains a literature survey on solvent extraction studies of actinide complexes formed in aqueous solutions, particularly by using the organic reagent thenoyltrifluoroacetone (TTA) dissolved in benzene or chloroform. Hydrolysis constants obtained by solvent extraction are listed as well as all actinide complexes studied by SX with inorganic and organic ligands. 116 refs, 11 tabs.

  9. Chemical reactions in solvents and melts

    CERN Document Server

    Charlot, G

    1969-01-01

    Chemical Reactions in Solvents and Melts discusses the use of organic and inorganic compounds as well as of melts as solvents. This book examines the applications in organic and inorganic chemistry as well as in electrochemistry. Organized into two parts encompassing 15 chapters, this book begins with an overview of the general properties and the different types of reactions, including acid-base reactions, complex formation reactions, and oxidation-reduction reactions. This text then describes the properties of inert and active solvents. Other chapters consider the proton transfer reactions in

  10. Effect of solvent type and ratio on betacyanins and antioxidant activity of extracts from Hylocereus polyrhizus flesh and peel by supercritical fluid extraction and solvent extraction.

    Science.gov (United States)

    Fathordoobady, Farahnaz; Mirhosseini, Hamed; Selamat, Jinap; Manap, Mohd Yazid Abd

    2016-07-01

    The main objective of the present study was to investigate the effect of solvent type and ratio as well as the extraction techniques (i.e. supercritical fluid extraction (SFE) and conventional solvent extraction) on betacyanins and antioxidant activity of the peel and fresh extract from the red pitaya (Hylocereus polyrhizus). The peel and flesh extracts obtained by SFE at 25MPa pressure and 10% EtOH/water (v/v) mixture as a co-solvent contained 24.58 and 91.27mg/100ml total betacyanin, respectively; while the most desirable solvent extraction process resulted in a relatively higher total betacyanin in the peel and flesh extracts (28.44 and 120.28mg/100ml, respectively). The major betacyanins identified in the pitaya peel and flesh extracts were betanin, isobetanin, phyllocactin, butyrylbetanin, isophyllocactin and iso-butyrylbetanin. The flesh extract had the stronger antioxidant activity than the peel extract when the higher proportion of ethanol to water (E/W) was applied for the extraction. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. The properties of anion-exchange resines in mixtures of organic solvents and water

    International Nuclear Information System (INIS)

    Naveh, J.

    1978-02-01

    The behaviour of anion-exchange resins in water and mixtures of organic solvents and water was studied with special reference to the swelling of the polymer and to the density and enthalpy changes accompanying the swelling. A linear dependence was found between the swelling of dry resin and 1/X (X being the nominal cross-linking percent of the polymer). This dependence is interpreted theoretically. The nominal cross-linking percent,defined by the quantity ratio of the components, is corrected for real cross-linking percent. For the swelling of the resin in dilute aqueous alcohols, a preference for the alcohol was found which is enhanced as the molecular weight of the alcohol increases. Moreover, for certain mole fractions, the preference of the perchlorate form of the resin is greater than that of the chloride form. The temperature dependence of the swelling was measured and the invasion of an electrolyte (LiCl), dissolved in the aqueous-organic phase, into the resine phase was determined. Contrary to what usually happens in pure aqueous phase, where the electrolyte is rejected in accordance with the Donnan law, an almost total invasion of the electrolyte into the resin phase occurs. (author)

  12. Effects of solvent evaporation conditions on solvent vapor annealed cylinder-forming block polymer thin films

    Science.gov (United States)

    Grant, Meagan; Jakubowski, William; Nelson, Gunnar; Drapes, Chloe; Baruth, A.

    Solvent vapor annealing is a less time and energy intensive method compared to thermal annealing, to direct the self-assembly of block polymer thin films. Periodic nanostructures have applications in ultrafiltration, magnetic arrays, or other structures with nanometer dimensions, driving its continued interest. Our goal is to create thin films with hexagonally packed, perpendicular aligned cylinders of poly(lactide) in a poly(styrene) matrix that span the thickness of the film with low anneal times and low defect densities, all with high reproducibility, where the latter is paramount. Through the use of our computer-controlled, pneumatically-actuated, purpose-built solvent vapor annealing chamber, we have the ability to monitor and control vapor pressure, solvent concentration within the film, and solvent evaporation rate with unprecedented precision and reliability. Focusing on evaporation, we report on two previously unexplored areas, chamber pressure during solvent evaporation and the flow rate of purging gas aiding the evaporation. We will report our exhaustive results following atomic force microscopy analysis of films exposed to a wide range of pressures and flow rates. Reliably achieving well-ordered films, while occurring within a large section of this parameter space, was correlated with high-flow evaporation rates and low chamber pressures. These results have significant implications on other methods of solvent annealing, including ``jar'' techniques.

  13. Computing pKa Values in Different Solvents by Electrostatic Transformation.

    Science.gov (United States)

    Rossini, Emanuele; Netz, Roland R; Knapp, Ernst-Walter

    2016-07-12

    We introduce a method that requires only moderate computational effort to compute pKa values of small molecules in different solvents with an average accuracy of better than 0.7 pH units. With a known pKa value in one solvent, the electrostatic transform method computes the pKa value in any other solvent if the proton solvation energy is known in both considered solvents. To apply the electrostatic transform method to a molecule, the electrostatic solvation energies of the protonated and deprotonated molecular species are computed in the two considered solvents using a dielectric continuum to describe the solvent. This is demonstrated for 30 molecules belonging to 10 different molecular families by considering 77 measured pKa values in 4 different solvents: water, acetonitrile, dimethyl sulfoxide, and methanol. The electrostatic transform method can be applied to any other solvent if the proton solvation energy is known. It is exclusively based on physicochemical principles, not using any empirical fetch factors or explicit solvent molecules, to obtain agreement with measured pKa values and is therefore ready to be generalized to other solute molecules and solvents. From the computed pKa values, we obtained relative proton solvation energies, which agree very well with the proton solvation energies computed recently by ab initio methods, and used these energies in the present study.

  14. Changing the Mechanism for CO 2 Hydrogenation Using Solvent-Dependent Thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Burgess, Samantha A. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Appel, Aaron M. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Linehan, John C. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Wiedner, Eric S. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA

    2017-10-23

    A critical scientific challenge for utilization of CO2 is the development of catalyst systems that do not depend upon expensive or environmentally unfriendly reagents, such as precious metals, strong organic bases, and organic solvents. We have used thermodynamic insights to predict and demonstrate that the HCoI(dmpe)2 catalyst system, previously described for use in organic solvents, can hydrogenate CO2 to formate in water with bicarbonate as the only added reagent. Replacing tetrahydrofuran as the solvent with water changes the mechanism for catalysis by altering the thermodynamics for hydride transfer to CO2 from a key dihydride intermediate. The need for a strong organic base was eliminated by performing catalysis in water due to the change in mechanism. These studies demonstrate that the solvent plays a pivotal role in determining the reaction thermodynamics and thereby catalytic mechanism and activity. The research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  15. Improving the industrial production of 6-APA: enzymatic hydrolysis of penicillin G in the presence of organic solvents.

    Science.gov (United States)

    Abian, Olga; Mateo, César; Fernández-Lorente, Gloria; Guisán, José M; Fernández-Lafuente, Roberto

    2003-01-01

    The hydrolysis of penicillin G in the presence of an organic solvent, used with the purpose of extracting it from the culture medium, may greatly simplify the industrial preparation of 6-APA. However, under these conditions, PGA immobilized onto Eupergit displays very low stability (half-life of 5 h in butanone-saturated water) and a significant degree of inhibition by the organic solvent (30%). The negative effect of the organic solvent strongly depended on the type of solvent utilized: water saturated with butanone (around 28% v/v) had a much more pronounced negative effect than that of methylisobutyl ketone (MIBK) (solubility in water was only 2%). These problems were sorted out by using a new penicillin G acylase derivative designed to work in the presence of organic solvents (with each enzyme molecule surrounded by an hydrophilic artificial environment) and a suitable organic solvent (MIBK). Using such solvent, this derivative kept its activity unaltered for 1 week at 32 degrees C. Moreover, the enzyme activity was hardly inhibited by the presence of the organic solvent. In this way, the new enzyme derivative thus prepared enables simplification of the industrial hydrolysis of penicillin G.

  16. Bonding to dentin as a function of air-stream temperatures for solvent evaporation

    Directory of Open Access Journals (Sweden)

    Andréia Aquino Marsiglio

    2012-06-01

    Full Text Available This study evaluated the influence of solvent evaporation conditions of acid-etching adhesives. The medium dentin of thirty extracted human third molars was exposed and bonded to different types of etch-and-rinse adhesives: 1 Scotchbond Multi-Purpose (SBMP ; water-based; 2 Adper Single Bond 2 (SB ; ethanol/water-based, and 3 Prime & Bond 2.1 (PB ; acetone-based. Solvents were evaporated at air-drying temperatures of 21ºC or 38ºC. Composite buildups were incrementally constructed. After storage in water for 24 h at 37ºC, the specimens were prepared for bond strength testing. Data were analyzed by two-way ANOVA and Tukey's test (5%. SBMP performed better when the solvents were evaporated at a higher temperature (p < 0.05. Higher temperatures did not affect the performance of SB or PB. Bond strength at room temperature was material-dependent, and air-drying temperatures affected bonding of the water-based, acid-etching adhesive.

  17. Formation of silk fibroin nanoparticles in water-miscible organic solvent and their characterization

    Science.gov (United States)

    Zhang, Yu-Qing; Shen, Wei-De; Xiang, Ru-Li; Zhuge, Lan-Jian; Gao, Wei-Jian; Wang, Wen-Bao

    2007-10-01

    When Silk fibre derived from Bombyx mori, a native biopolymer, was dissolved in highly concentrated neutral salts such as CaCl2, the regenerated liquid silk, a gradually degraded peptide mixture of silk fibroin, could be obtained. The silk fibroin nanoparticles were prepared rapidly from the liquid silk by using water-miscible protonic and polar aprotonic organic solvents. The nanoparticles are insoluble but well dispersed and stable in aqueous solution and are globular particles with a range of 35-125 nm in diameter by means of TEM, SEM, AFM and laser sizer. Over one half of the ɛ-amino groups exist around the protein nanoparticles by using a trinitrobenzenesulfonic acid (TNBS) method. Raman spectra shows the tyrosine residues on the surface of the globules are more exposed than those on native silk fibers. The crystalline polymorph and conformation transition of the silk nanoparticles from random-coil and α-helix form (Silk I) into anti-parallel β-sheet form (Silk II) are investigated in detail by using infrared, fluorescence and Raman spectroscopy, DSC, 13C CP-MAS NMR and electron diffraction. X-ray diffraction of the silk nanoparticles shows that the nanoparticles crystallinity is about four fifths of the native fiber. Our results indicate that the degraded peptide chains of the regenerated silk is gathered homogeneously or heterogeneously to form a looser globular structure in aqueous solution. When introduced into excessive organic solvent, the looser globules of the liquid silk are rapidly dispersed and simultaneously dehydrated internally and externally, resulting in the further chain-chain contact, arrangement of those hydrophobic domains inside the globules and final formation of crystalline silk nanoparticles with β-sheet configuration. The morphology and size of the nanoparticles are relative to the kinds, properties and even molecular structures of organic solvents, and more significantly to the looser globular substructure of the degraded silk

  18. Formation of silk fibroin nanoparticles in water-miscible organic solvent and their characterization

    International Nuclear Information System (INIS)

    Zhang Yuqing; Shen Weide; Xiang Ruli; Zhuge Lanjian; Gao Weijian; Wang Wenbao

    2007-01-01

    When Silk fibre derived from Bombyx mori, a native biopolymer, was dissolved in highly concentrated neutral salts such as CaCl 2 , the regenerated liquid silk, a gradually degraded peptide mixture of silk fibroin, could be obtained. The silk fibroin nanoparticles were prepared rapidly from the liquid silk by using water-miscible protonic and polar aprotonic organic solvents. The nanoparticles are insoluble but well dispersed and stable in aqueous solution and are globular particles with a range of 35-125 nm in diameter by means of TEM, SEM, AFM and laser sizer. Over one half of the ε-amino groups exist around the protein nanoparticles by using a trinitrobenzenesulfonic acid (TNBS) method. Raman spectra shows the tyrosine residues on the surface of the globules are more exposed than those on native silk fibers. The crystalline polymorph and conformation transition of the silk nanoparticles from random-coil and α-helix form (Silk I) into anti-parallel β-sheet form (Silk II) are investigated in detail by using infrared, fluorescence and Raman spectroscopy, DSC, 13 C CP-MAS NMR and electron diffraction. X-ray diffraction of the silk nanoparticles shows that the nanoparticles crystallinity is about four fifths of the native fiber. Our results indicate that the degraded peptide chains of the regenerated silk is gathered homogeneously or heterogeneously to form a looser globular structure in aqueous solution. When introduced into excessive organic solvent, the looser globules of the liquid silk are rapidly dispersed and simultaneously dehydrated internally and externally, resulting in the further chain-chain contact, arrangement of those hydrophobic domains inside the globules and final formation of crystalline silk nanoparticles with β-sheet configuration. The morphology and size of the nanoparticles are relative to the kinds, properties and even molecular structures of organic solvents, and more significantly to the looser globular substructure of the degraded silk

  19. Formation of silk fibroin nanoparticles in water-miscible organic solvent and their characterization

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Yuqing, E-mail: yqzhang@public1.sz.js.cn; Shen Weide; Xiang Ruli [Soochow University, Silk Biotechnol. Lab., School of Life Science (China); Zhuge Lanjian; Gao Weijian; Wang Wenbao [Soochow University, Analytical Center (China)

    2007-10-15

    When Silk fibre derived from Bombyx mori, a native biopolymer, was dissolved in highly concentrated neutral salts such as CaCl{sub 2}, the regenerated liquid silk, a gradually degraded peptide mixture of silk fibroin, could be obtained. The silk fibroin nanoparticles were prepared rapidly from the liquid silk by using water-miscible protonic and polar aprotonic organic solvents. The nanoparticles are insoluble but well dispersed and stable in aqueous solution and are globular particles with a range of 35-125 nm in diameter by means of TEM, SEM, AFM and laser sizer. Over one half of the {epsilon}-amino groups exist around the protein nanoparticles by using a trinitrobenzenesulfonic acid (TNBS) method. Raman spectra shows the tyrosine residues on the surface of the globules are more exposed than those on native silk fibers. The crystalline polymorph and conformation transition of the silk nanoparticles from random-coil and {alpha}-helix form (Silk I) into anti-parallel {beta}-sheet form (Silk II) are investigated in detail by using infrared, fluorescence and Raman spectroscopy, DSC, {sup 13}C CP-MAS NMR and electron diffraction. X-ray diffraction of the silk nanoparticles shows that the nanoparticles crystallinity is about four fifths of the native fiber. Our results indicate that the degraded peptide chains of the regenerated silk is gathered homogeneously or heterogeneously to form a looser globular structure in aqueous solution. When introduced into excessive organic solvent, the looser globules of the liquid silk are rapidly dispersed and simultaneously dehydrated internally and externally, resulting in the further chain-chain contact, arrangement of those hydrophobic domains inside the globules and final formation of crystalline silk nanoparticles with {beta}-sheet configuration. The morphology and size of the nanoparticles are relative to the kinds, properties and even molecular structures of organic solvents, and more significantly to the looser globular

  20. Effects of organic solvents on hyaluronic acid nanoparticles obtained by precipitation and chemical crosslinking.

    Science.gov (United States)

    Bicudo, Rafaela Costa Souza; Santana, Maria Helena Andrade

    2012-03-01

    Hyaluronic acid is a hydrophilic mucopolysaccharide composed of alternating units of D-glucuronic acid and N-acetylglucosamine. It is used in many medical, pharmaceutical, and cosmetic applications, as sponges, films, or particle formulations. Hyaluronic acid nanoparticles can be synthesized free of oil and surfactants by nanoprecipitation in organic solvents, followed by chemical crosslinking. The organic solvent plays an important role in particles size and structure. Therefore, this study aimed to investigate the influence of acetone, ethanol, and isopropyl alcohol on the synthesis and physico-chemical properties of hyaluronic acid nanoparticles. Particles were crosslinked with adipic hydrazide and chloride carbodiimide under controlled conditions. The nanoparticles obtained with all three studied solvents were moderately electrostatically stable. Experiments with acetone produced the smallest particle size (120.44 nm) and polydispersity (0.27). The size and polydispersity of hyaluronic acid nanoparticles correlated with the surface tension between water and the organic solvents, not with the thermodynamic affinity of water for the organic solvents.

  1. Exploring orange peel treatment with deep eutectic solvents and diluted organic acids

    NARCIS (Netherlands)

    van den Bruinhorst, A.; Kouris, P.; Timmer, J.M.K.; de Croon, M.H.J.M.; Kroon, M.C.

    2016-01-01

    The disintegration of orange peel waste in deep eutectic solvents and diluted organic acids is presented in this work. The albedo and flavedo layers of the peel were studied separately, showing faster disintegration of the latter. Addition of water to the deep eutectic solvents lowered the amount of

  2. Effects of solvents on the early stage stiffening rate of demineralized dentin matrix.

    Science.gov (United States)

    Garcia, Fernanda C P; Otsuki, Masayuki; Pashley, David H; Tay, Franklin R; Carvalho, Ricardo M

    2005-05-01

    To monitor the stiffening rate of demineralized dentin matrix at the early stages after exposure to different neat solvents. Dentin beams approximately 0.8x0.7x8.0 mm were obtained from human third molars. After covering their ends with resin composite, the middle exposed length of 4.0mm (gauge-length) was demineralized in 0.5 M EDTA (pH 7.0) for 7 days. The specimens were gripped by a testing machine, pre-loaded to 10 g and cyclically stressed in tension to 5% strain, for 30 repeated cycles (total 20 min) at 0.6 mm/min while immersed in water (control). Then, water was replaced by either 100% acetone, methanol, ethanol, propanol, HEMA or air and the specimens subjected to the same cyclic protocol. The maximum apparent modulus of elasticity (E(Max)) was calculated for every cycle, plotted as a function of time and subjected to regression analysis. Stiffening rate was calculated as changes in E (min). Regression analysis examined the relationship between E and time for each solvent. Data were analyzed by one-way ANOVA and Student-Newman-Keuls test at alpha=0.05. Regression analysis showed that E increased significantly with time in all water-free solvents (R2=0.8-0.99). Stiffening rate was higher for acetone (0.9 MPa/min) and ethanol (0.8 MPa/min), intermediate for air (0.7 MPa/min), methanol (0.6 MPa/min) and propanol (0.5 MPa/min), lower for HEMA (0.2 MPa/min) and practically none for water (0.07 MPa/min) with prate of demineralized dentin matrix is both time and solvent-dependent. The ability of solvents to promptly stiffen the demineralized dentin matrix may be important in maintaining the resin-infiltrated matrix expanded during the solvent evaporation stage of resin bonding.

  3. Alkaline hydrolysis process for treatment and disposal of Purex solvent waste

    International Nuclear Information System (INIS)

    Srinivas, C.; Venkatesh, K.A.; Wattal, P.K.; Theyyunni, T.K.; Kartha, P.K.S.; Tripathi, S.C.

    1994-01-01

    Treatment of spent Purex solvent (30% TBP-70% n-dodecane mixture) from reprocessing plants by alkaline hydrolysis process was investigated using inactive 30% TBP solvent as well as actual radioactive spent solvent. Complete conversion of TBP to water-soluble reaction products was achieved in 7 hours reaction time at 130 deg C using 50%(w/v) NaOH solution at NaOH to TBP mole ratio of 3:2. Addition of water to the product mixture resulted in the complete separation of diluent containing less than 2 and 8 Bg./ml. of α and β activity respectively. Silica gel and alumina were found effective for purification of the separated diluent. Aqueous phase containing most of the original radioactivity was found compatible with cement matrix for further conditioning and disposal. (author). 17 refs., 10 tabs., 1 fig

  4. Determination of mangiferin solubility in solvents used in the biopharmaceutical industry

    Directory of Open Access Journals (Sweden)

    Jhoany Acosta

    2016-04-01

    Full Text Available Context: Pharmacological properties and studies of methods of extraction of mangiferin have been reported, but there are not studies related to the solubility of mangiferin in the solvents used in the pharmaceutical industry. Aims: Study the solubility of mangiferin in different solvents used in the pharmaceutical industry. Methods: The mangiferin used had a purity of 97.3% determined by High-Performance Liquid Chromatographic (HPLC, and solubility measurements were made in ethanol, methanol, water, acetone, diethyl ether, and hexane at 5, 15, 30, 40, 50 and 600C of temperature. The mangiferin concentrations were determined by ultraviolet spectrometry at 254 nm. The experimental solubility data were correlated with the Van´t Hoff equation and the dissolution heat determined. Results: The solubility of mangiferin in pure solvents decreases with increasing of temperature and in the following order: ethanol>methanol>water>diethyl ether>acetone>n hexane. Conclusions: This results indicated that mangiferin is slightly soluble in ethanol, sparingly soluble in methanol and water and practically insoluble in diethyl ether, acetone, and n-hexane.

  5. Thermodynamic study of the transfer of acetanilide and phenacetin from water to different organic solvents.

    Science.gov (United States)

    Baena, Yolima; Pinzón, Jorge A; Barbosa, Helber J; Martínez, Fleming

    2005-06-01

    The molar (K(C)(o/w)) and rational (K(X)(o/w)) partition coefficients in the octanol/buffer, i-propyl myristate/buffer, chloroform/buffer, and cyclohexane/buffer systems were determined for acetanilide and phenacetin at 25.0, 30.0, 35.0, and 40.0 degrees C. In all cases except for cyclohexane, the K(C)(o/w) and K(X)(o/w) values were greater than unity. This demonstrates that these two drugs have predominantly lipophilic behavior. Gibbs and van't Hoff thermodynamic analyses have revealed that the transfer of these drugs from water to organic solvents is spontaneous and that it is mainly driven enthalpically for i-propyl myristate and chloroform, and entropy-driven for octanol and cyclohexane.

  6. Switchable polarity solvent for liquid phase microextraction of Cd(II) as pyrrolidinedithiocarbamate chelates from environmental samples

    Energy Technology Data Exchange (ETDEWEB)

    Yilmaz, Erkan, E-mail: kimyager_erkan@hotmail.com; Soylak, Mustafa, E-mail: soylak@erciyes.edu.tr

    2015-07-30

    A switchable polarity solvent was synthesized from triethylamine (TEA)/water/CO{sub 2} (Dry ice) via proton transfer reaction has been used for the microextraction of cadmium(II) as pyrrolidinedithiocarbamate (APDC) chelate. Cd(II)-APDC chelate was extracted into the switchable polarity solvent drops by adding 2 mL 10 M sodium hydroxide solution. Analytical parameters affecting the complex formation and microextraction efficiency such as pH, amount of ligand, volume of switchable polarity solvent and NaOH, sample volume were optimized. The effects of foreign ions were found tolerably. Under optimum conditions, the detection limit was 0.16 μg L{sup −1} (3Sb/m, n = 7) and the relative standard deviation was 5.4% (n = 7). The method was validated by the analysis of certified reference materials (TMDA-51.3 fortified water, TMDA-53.3 fortified water and SPS-WW2 waste water, 1573a Tomato Leaves and Oriental Basma Tobacco Leaves (INCT-OBTL-5)) and addition/recovery tests. The method was successfully applied to determination of cadmium contents of water, vegetable, fruit and cigarette samples. - Highlights: • Switchable polarity solvent was synthesized from triethylamine (TEA)/water/CO{sub 2}. • The switchable polarity solvent has been used for the microextraction of cadmium(II). • The important factors were optimized. • The method was applied to determination of cadmium in real samples.

  7. Influence of Solvent Composition on the Performance of Spray-Dried Co-Amorphous Formulations

    Directory of Open Access Journals (Sweden)

    Jaya Mishra

    2018-04-01

    Full Text Available Ball-milling is usually used to prepare co-amorphous drug–amino acid (AA mixtures. In this study, co-amorphous drug–AA mixtures were produced using spray-drying, a scalable industrially preferred preparation method. The influence of the solvent type and solvent composition was investigated. Mixtures of indomethacin (IND and each of the three AAs arginine, histidine, and lysine were ball-milled and spray-dried at a 1:1 molar ratio, respectively. Spray-drying was performed at different solvent ratios in (a ethanol and water mixtures and (b acetone and water mixtures. Different ratios of these solvents were chosen to study the effect of solvent mixtures on co-amorphous formulation. Residual crystallinity, thermal properties, salt/partial salt formation, and powder dissolution profiles of the IND–AA mixtures were investigated and compared to pure crystalline and amorphous IND. It was found that using spray-drying as a preparation method, all IND–AA mixtures could be successfully converted into the respective co-amorphous forms, irrespective of the type of solvent used, but depending on the solvent mixture ratios. Both ball-milled and spray-dried co-amorphous samples showed an enhanced dissolution rate and maintained supersaturation compared to the crystalline and amorphous IND itself. The spray-dried samples resulting in co-amorphous samples were stable for at least seven months of storage.

  8. Impact of swelling characteristics on the permselective properties of multi-layer composite membranes for water removal from alcohols.

    Science.gov (United States)

    The removal of water from organic solvents and biofuels, including lower alcohols (i.e., methanol, ethanol, propanol, and butanol), is necessary for the production, blending, and reuse of those organic compounds. Water forms an azeotrope with many hydrophilic solvents, complicati...

  9. Characterization of microenvironment polarity and solvent accessibility of polysilsesquioxane xerogels by the fluorescent probe technique

    Energy Technology Data Exchange (ETDEWEB)

    Shea, K.J.; Zhu, H.D. [Univ., of California, Irvine, CA (United States). Dept. of Chemistry; Loy, D.A. [Sandia National Labs., Albuquerque, NM (United States)

    1995-05-01

    Poly (1, 4 bis(triethoxysilyl)benzene) (PTESB), a representative of a new type of organic-inorganic hybrid polysilsesquioxane material, was characterized by fluorescence spectroscopy for both microenvironmental polarity and solvent accessibility. A dansyl fluorescent molecule was incorporated into the bulk as well as onto the surface of both PTESB and silica materials. Information about the microenvironment polarity and accessibility of PTESB to various organic solvents was determined and compared to that of silica gel. This study found that both the bulk and surface of PTESB are less polar than that of the silica material. The silica material is accessible to polar solvents and water, while YMB is accessible to polar solvents but not to water. The hydrophobicity of PTESB differentiates these new materials from silica gel.

  10. Enzymes from solvent-tolerant microbes: useful biocatalysts for non-aqueous enzymology.

    Science.gov (United States)

    Gupta, Anshu; Khare, S K

    2009-01-01

    Solvent-tolerant microbes are a newly emerging class that possesses the unique ability to thrive in the presence of organic solvents. Their enzymes adapted to mediate cellular and metabolic processes in a solvent-rich environment and are logically stable in the presence of organic solvents. Enzyme catalysis in non-aqueous/low-water media is finding increasing applications for the synthesis of industrially important products, namely peptides, esters, and other trans-esterification products. Solvent stability, however, remains a prerequisite for employing enzymes in non-aqueous systems. Enzymes, in general, get inactivated or give very low rates of reaction in non-aqueous media. Thus, early efforts, and even some recent ones, have aimed at stabilization of enzymes in organic media by immobilization, surface modifications, mutagenesis, and protein engineering. Enzymes from solvent-tolerant microbes appear to be the choicest source for studying solvent-stable enzymes because of their unique ability to survive in the presence of a range of organic solvents. These bacteria circumvent the solvent's toxic effects by virtue of various adaptations, e.g. at the level of the cytoplasmic membrane, by degradation and transformation of solvents, and by active excretion of solvents. The recent screening of these exotic microbes has generated some naturally solvent-stable proteases, lipases, cholesterol oxidase, cholesterol esterase, cyclodextrin glucanotransferase, and other important enzymes. The unique properties of these novel biocatalysts have great potential for applications in non-aqueous enzymology for a range of industrial processes.

  11. Dissolution of organic solvents from painted surfaces into water

    International Nuclear Information System (INIS)

    Wren, J.C.; Jobe, D.J.; Sanipelli, G.G.; Ball, J.M.

    2000-01-01

    The presence of volatile iodine in containment buildings is one of the major safety concerns in the potential event of nuclear reactor accidents. Organic impurities in containment water, originating from various painted structural surfaces and organic materials, could have a significant impact on iodine volatility following an accident. To determine the source and magnitude of organic impurities and their effects on time-dependent iodine volatility, the dissolution for organic constituents from paints used in reactor buildings has been studied under postulated accident conditions. The studies of the organic dissolution from carbon steel coupons coated with zinc-primed vinyl, epoxy-primed polyurethane or epoxy paints over the temperature range 25-90 deg C are reported. Relatively large activation energies were measured for the release of the principal organic compounds from painted surfaces, suggesting it is the release of the solvents from the paint matrix rather than their diffusion through the solution that is the rate determining step for the dissolution mechanism. The similarities in the values of activation energies for the dissolution of different organic compounds from the paints suggest the release rate is independent of the nature of the painted surface or the type of organic being released from the surface. These two observations indicate that it may be possible to write a generalized rate expression for the release of organic compounds from painted surfaces in containment following an accident. The possible implications of these results for predicting iodine volatility in containment are also discussed. (author)

  12. Estimation of phase separation temperatures for polyethersulfone/solvent/non-solvent systems in RTIPS and membrane properties

    DEFF Research Database (Denmark)

    Liu, Min; Liu, Sheng-Hui; Skov, Anne Ladegaard

    2018-01-01

    was observed. When the membrane-forming temperature was higher than the cloud point, membranes with a bi-continuous structure were acquired and showed a higher pure water permeation flux than that of membranes prepared with the non-solvent induced phase separation (NIPS) process. The pure water permeation flux...... and the mean pore size of membranes prepared with the RTIPS process decreased in line with an increase of PES molecular weight. When the membrane formation mechanism was the RTIPS process, the mechanical properties were better than those of the corresponding membranes prepared with the NIPS process....

  13. Formation of zinc-peptide spherical microparticles during lyophilization from tert-butyl alcohol/water co-solvent system.

    Science.gov (United States)

    Qian, Feng; Ni, Nina; Chen, Jia-Wen; Desikan, Sridhar; Naringrekar, Vijay; Hussain, Munir A; Barbour, Nancy P; Smith, Ronald L

    2008-12-01

    To understand the mechanism of spherical microparticle formation during lyophilizing a tert-Butyl alcohol (TBA)/water solution of a zinc peptide adduct. A small peptide, PC-1, as well as zinc PC-1 at (3:2) and (3:1) ratios, were dissolved in 44% (wt.%) of TBA/water, gradually frozen to -50 degrees C over 2 h ("typical freezing step"), annealed at -20 degrees C for 6 h ("annealing step"), and subsequently lyophilized with primary and secondary drying. Zinc peptide (3:1) lyophile was also prepared with quench cooling instead of the typical freezing step, or without the annealing step. Other TBA concentrations, i.e., 25%, 35%, 54% and 65%, were used to make the zinc peptide (3:1) adduct lyophile with the typical freezing and annealing steps. The obtained lyophile was analyzed by Scanning Electron Microscopy (SEM). The zinc peptide solutions in TBA/water were analyzed by Differential Scanning Calorimeter (DSC). The surface tension of the TBA/water co-solvent system was measured by a pendant drop shape method. With typical freezing and annealing steps, the free peptide lyophile showed porous network-like structure that is commonly seen in lyophilized products. However, with increasing the zinc to peptide ratio, uniform particles were gradually evolved. Zinc peptide (3:1) adduct lyophiles obtained from 25%, 35% and 44% TBA exhibit a distinctive morphology of uniform and spherical microparticles with diameters of approximately 3-4 microm, and the spherical zinc peptide particles are more predominant when the TBA level approaches 20%. Adopting quench cooling in the lyophilization cycle leads to irregular shape fine powders, and eliminating the annealing step causes rough particles surface. When TBA concentration increases above 54%, the lyophiles demonstrate primarily irregular shape particles. A proposed mechanism of spherical particle formation of the 3:1 zinc peptide encompasses the freezing of a TBA/water solution (20-70% TBA) causing the formation of a TBA hydrate

  14. Interactions of solvent with the heme region of methemoglobin and fluoro-methemoglobin.

    Science.gov (United States)

    Koenig, S H; Brown, R D; Lindstrom, T R

    1981-06-01

    It is now more than 20 years since Davidson and collaborators (1957, Biochim. Biophys, Acta. 26:370-373; J. Mol. Biol. 1:190-191) applied the theoretical ideas of Bloembergen et al. (1948. Phys. Rev. 73:679-712) on outer sphere magnetic relaxation of solvent protons to studies of solutions of methemoglobin. From then on, there has been debate regarding the relative contributions to paramagnetic solvent proton relaxation by inner sphere (ligand-exchange) effects and by outer sphere (diffusional) effects in methemoglobin solutions. Gupta and Mildvan (1975. J. Biol. Chem 250:146-253) extended the early measurements, attributed the relatively small paramagnetic effects to exchange with solvent of the water ligand of the heme-Fe3+ ion, and interpreted their data to indicate cooperativity and an alkaline Bohr effect in the presence of inositol hexaphosphate. They neglected the earlier discussions entirely, and made no reference to outer sphere effects. We have measured the relaxation rate of solvent protons as a function of magnetic field for solutions of methemoglobin, under a variety of conditions of pH and temperature, and have given careful consideration to the relatively large diamagnetic corrections that are necessary by making analogous measurements on oxyhemoglobin, carbonmonoxyhemoglobin, and cyano- and azide-methemoglobin. (The latter two, because of their short electronic relaxation times, behave as though diamagnetic). We show that the paramagnetic contribution to solvent relaxation can be dominated by outer sphere effects, a result implying that many conclusions, including those of Gupta and Mildvan, require reexamination. Finally, we present data for fluoro-methemoglobin, which relaxes solvent protons an order of magnitude better than does methemoglobin. Here one has a startling breakdown of the dogma that has been the basis for interpreting many ligand-replacement studies; in contrast to the prevailing view that replacement of a water ligand of a protein

  15. 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

    KAUST Repository

    Cao, Siqin

    2017-12-22

    The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

  16. 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

    KAUST Repository

    Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

    2017-01-01

    The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

  17. 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

    Science.gov (United States)

    Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

    2018-04-01

    The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

  18. Solvent extraction of Zn and metals in Zn ores by nonphosphorous solvents

    International Nuclear Information System (INIS)

    Auchapt, J.M.; Tostain, Jacqueline.

    1975-07-01

    This bibliography follows a first work on Zn solvent extraction by organo-phosphorous compounds. The other solvents used in Zn extraction, are studied: oxygenated nonphosphorous solvents (ketones, alcohols, carboxylic acids, sulfonates), nitrogenous solvents and hydrocarbons [fr

  19. Solvent Handbook Database System user's manual

    International Nuclear Information System (INIS)

    1993-03-01

    Industrial solvents and cleaners are used in maintenance facilities to remove wax, grease, oil, carbon, machining fluids, solder fluxes, mold release, and various other contaminants from parts, and to prepare the surface of various metals. However, because of growing environmental and worker-safety concerns, government regulations have already excluded the use of some chemicals and have restricted the use of halogenated hydrocarbons because they affect the ozone layer and may cause cancer. The Solvent Handbook Database System lets you view information on solvents and cleaners, including test results on cleaning performance, air emissions, recycling and recovery, corrosion, and non-metals compatibility. Company and product safety information is also available

  20. Comparison Pore Aggregate Levels After Extraction With Solvents Pertamax Plus And Gasoline

    Science.gov (United States)

    Anggraini, Muthia

    2017-12-01

    Loss of asphalt content extraction results become problems in Field Work For implementing parties. The use of solvents with high octane (pertamax plus) for the extraction, dissolving the asphalt more than gasoline. By comparing the levels of aggregate pores after using solvent extraction pertamax plus compared to gasoline could answer that pertamax plus more solvent dissolves the bitumen compared to gasoline. This study aims to obtain comparative levels of porous aggregate mix AC-WC after using solvent extraction pertamax plus compared to gasoline. This study uses the aggregate that has been extracted from the production of asphalt mixtures, when finisher and after compaction field. The method used is the assay of coarse and fine aggregate pores, extraction of bitumen content to separate the aggregate with bitumen. Results of testing the total absorption after extraction using a solvent preta max plus in the production of asphalt mixtures 0.80%, while gasoline solvent 0.67% deviation occurs 0.13%. In the finisher after the solvent extraction preta max plus 0.77%, while 0.67% gasoline solvent occurs deviation of 0.1%. At the core after extraction and solvent pertamax plus 0.71%, while gasoline solvent 0.60% 0.11% deviation occurs. The total water absorption after extraction using a solvent pertamax plus greater than gasoline. This proves that the solvent dissolves pertamax plus more asphalt than gasoline.

  1. Solubility and solvation of alkali metal perchlorates, tetramethyl and tetraethylammonium in aqua-ketone solvents

    International Nuclear Information System (INIS)

    Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.

    1998-01-01

    The KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 H 5 ) 4 NClO 4 solubility in water and water-acetone, water-methylethylketone mixtures is determined through the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metals perchlorates in acetone and its 90% mixtures (by volume) are determined conductometrically. Solubility products and standard energies of the Gibbs transfer of the studied electrolytes from water into water-acetone and water-methylethylketone solvents. It is established that the Gibbs standard energies of Na + , K + , Rb + and Cs + cations transfer from water to water-ketone solvents are close to each other. It is shown that the effect of acetone and methylethylketone on solvation of the studied electrolytes is practically similar

  2. The Solvent Effectiveness on Extraction Process of Seaweed Pigment

    Directory of Open Access Journals (Sweden)

    Warkoyo Warkoyo

    2011-09-01

    Full Text Available Eucheuma cottonii seaweed is a species of seaweed cultured in Indonesian waters, because its cultivation is relatively easy and inexpensive. It has a wide variety of colors from green to yellow green, gray, red and brown, indicating photosynthetic pigments, such as chlorophyll and carotenoids. An important factor in the effectiveness of pigment extraction is the choice of solvent. The correct type of solvent in the extraction method of specific natural materials is important so that a pigment with optimum quality that is also benefical to the society can be produced. The target of this research is to obtain a high quality solvent type of carotenoid pigment. This research was conducted using a randomized block design with three (3 replications involving two factors namely solvent type (4 levels: aceton, ethanol, petroleum benzene, hexan & petroleum benzene and seaweed color (3 levels: brown, green and red. Research results indicated that each solvent reached a peak of maximal absorbance at  410-472 nm, namely carotenoids. The usage of acetone solvent gave the best pigment quality. Brown, green and red seaweed have pigment content of 1,28 mg/100 g; 0,98 mg/100 g; 1,35 mg/100 g and rendement of 6,24%; 4,85% and 6,65% respectively.

  3. The use of organic solvents in mutagenicity testing.

    Science.gov (United States)

    Abbondandolo, A; Bonatti, S; Corsi, C; Corti, G; Fiorio, R; Leporini, C; Mazzaccaro, A; Nieri, R; Barale, R; Loprieno, N

    1980-10-01

    13 organic substances (dimethylsulfoxide, methanol, ethanol, n-propyl alcohol, sec-butyl alcohol, tert-butyl alcohol, dl-sec-amyl alcohol, ethylene glycol, ethylene glycol monomethyl ether, 1,4-diethylene dioxide, acetone, methyl acetate and formamide) were considered from the standpoint of their use as solvents for water-insoluble chemicals to be tested for mutagenicity. First, the effect of these solvents on cell survival was studied in the yeast Schizosaccharomyces pombe and in V79 Chinese hamster cells. 8 solvents showing relatively low toxicity on either cell system (dimethylsulfoxide, ethanol, ethylene glycol, ethylene glycol monomethyl ether, 1,4-diethylene dioxide, acetone, methyl acetate and formamide) were tested for their effect on aminopyrine demethylase. 4 solvents (ethanol, 1,4-diethylene dioxide, methyl acetate and formamide) showed a more or less pronounced adverse effect on the microsomal enzymic activity. The remaining 4 and methanol (whose effect on aminopyrine demethylase was not testable) were assayed for mutagenicity in S. pombe. They all gave negative results both with and without the post-mitochondrial fraction from mouse liver.

  4. A radiochemical technique for the establishment of a solvent-independent scale of ion activities in amphiprotic solvents

    International Nuclear Information System (INIS)

    Kim, J.I.; Duschner, H.; Born, H.J.

    1975-01-01

    The radiochemical determination of solubilities of hardly soluble compounds of silver (Ph 4 BAg, AgCl), by means of Ag-110m in amphiprotic solutions is used for setting-up a solvent-independent scale of ion activities based on the concept of the media effect. The media effects of the salts are calculated from the solubility data of the Ag compounds in question. The splitting into the media effects of single ions takes place with the extrathermodynamic assumption of the same media effects for large ions, such as Ph 4 B - = Ph 4 As - . A standardized ion activity scale in connection with the activity coefficients for the solvent in question can be established with water as the basic state of the chemical potential. As the sum of the media effects of the single ions gives the media effect of the salt concerned, which is easily obtained from data which are experimentally accessible (solubility, vapour pressure, ion exchange ect.), this method leads to single ion activities of a large number of ions in a multitude of solvents. (orig./LH) [de

  5. Characteristics and antioxidant of Ulva intestinalis sulphated polysaccharides extracted with different solvents.

    Science.gov (United States)

    Peasura, Napassorn; Laohakunjit, Natta; Kerdchoechuen, Orapin; Wanlapa, Sorada

    2015-11-01

    Ulva intestinalis, a tubular green seaweed, is a rich source of nutrient, especially sulphated polysaccharides. Sulphated polysaccharides from U. intestinalis were extracted with distilled water, 0.1N HCl, and 0.1N NaOH at 80°C for 1, 3, 6, 12, and 24h to study the effect of the extraction solvent and time on their chemical composition and antioxidant activity. Different types of solvents and extraction time had a significant influence on the chemical characteristics and antioxidant activity (pMonosaccharide composition and FT-IR spectra analyses revealed that sulphated polysaccharides from all solvent extractions have a typical sugar backbone (glucose, rhamnose, and sulphate attached at C-2 or C-3 of rhamnose). Sulphated polysaccharides extracted with acid exhibited greater antioxidant activity than did those extracted with distilled water and alkali. The results indicated that solvent extraction could be an efficacious method for enhancing antioxidant activity by distinct molecular weight and chemical characteristic of sulphated polysaccharides. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Analysis of polycyclic aromatic hydrocarbons in water and beverages using membrane-assisted solvent extraction in combination with large volume injection-gas chromatography-mass spectrometric detection.

    Science.gov (United States)

    Rodil, Rosario; Schellin, Manuela; Popp, Peter

    2007-09-07

    Membrane-assisted solvent extraction (MASE) in combination with large volume injection-gas chromatography-mass spectrometry (LVI-GC-MS) was applied for the determination of 16 polycyclic aromatic hydrocarbons (PAHs) in aqueous samples. The MASE conditions were optimized for achieving high enrichment of the analytes from aqueous samples, in terms of extraction conditions (shaking speed, extraction temperature and time), extraction solvent and composition (ionic strength, sample pH and presence of organic solvent). Parameters like linearity and reproducibility of the procedure were determined. The extraction efficiency was above 65% for all the analytes and the relative standard deviation (RSD) for five consecutive extractions ranged from 6 to 18%. At optimized conditions detection limits at the ng/L level were achieved. The effectiveness of the method was tested by analyzing real samples, such as river water, apple juice, red wine and milk.

  7. Effect of solvent-induced structural modifications on optical ...

    Indian Academy of Sciences (India)

    Administrator

    use of methanol as solvent leads to a strong enhancement of PL intensity of CdS quantum dots for use in opto- electronic ... obtain a clearer understanding of the relative importance ... deionized water and ethanol several times and dried in.

  8. Enthalpy-entropy compensation for the solubility of drugs in solvent mixtures: paracetamol, acetanilide, and nalidixic acid in dioxane-water.

    Science.gov (United States)

    Bustamante, P; Romero, S; Pena, A; Escalera, B; Reillo, A

    1998-12-01

    In earlier work, a nonlinear enthalpy-entropy compensation was observed for the solubility of phenacetin in dioxane-water mixtures. This effect had not been earlier reported for the solubility of drugs in solvent mixtures. To gain insight into the compensation effect, the behavior of the apparent thermodynamic magnitudes for the solubility of paracetamol, acetanilide, and nalidixic acid is studied in this work. The solubility of these drugs was measured at several temperatures in dioxane-water mixtures. DSC analysis was performed on the original powders and on the solid phases after equilibration with the solvent mixture. The thermal properties of the solid phases did not show significant changes. The three drugs display a solubility maximum against the cosolvent ratio. The solubility peaks of acetanilide and nalidixic acid shift to a more polar region at the higher temperatures. Nonlinear van't Hoff plots were observed for nalidixic acid whereas acetanilide and paracetamol show linear behavior at the temperature range studied. The apparent enthalpies of solution are endothermic going through a maximum at 50% dioxane. Two different mechanisms, entropy and enthalpy, are suggested to be the driving forces that increase the solubility of the three drugs. Solubility is entropy controlled at the water-rich region (0-50% dioxane) and enthalpy controlled at the dioxane-rich region (50-100% dioxane). The enthalpy-entropy compensation analysis also suggests that two different mechanisms, dependent on cosolvent ratio, are involved in the solubility enhancement of the three drugs. The plots of deltaH versus deltaG are nonlinear, and the slope changes from positive to negative above 50% dioxane. The compensation effect for the thermodynamic magnitudes of transfer from water to the aqueous mixtures can be described by a common empirical nonlinear relationship, with the exception of paracetamol, which follows a separate linear relationship at dioxane ratios above 50%. The

  9. Apparatus and method for removing solvent from carbon dioxide in resin recycling system

    Science.gov (United States)

    Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA

    2009-01-06

    A two-step resin recycling system and method solvent that produces essentially contaminant-free synthetic resin material. The system and method includes one or more solvent wash vessels to expose resin particles to a solvent, the solvent contacting the resin particles in the one or more solvent wash vessels to substantially remove contaminants on the resin particles. A separator is provided to separate the solvent from the resin particles after removal from the one or more solvent wash vessels. The resin particles are next exposed to carbon dioxide in a closed loop carbon dioxide system. The closed loop system includes a carbon dioxide vessel where the carbon dioxide is exposed to the resin, substantially removing any residual solvent remaining on the resin particles after separation. A separation vessel is also provided to separate the solvent from the solvent laden carbon dioxide. Both the carbon dioxide and the solvent are reused after separation in the separation vessel.

  10. Anodic Oxidation of Furans in Aprotic Solvents.

    Science.gov (United States)

    1984-01-06

    dissolved in 70 mL acetonitrile (0.003% water , K.F. titration) containing 0.1 M tetra-n-butyl ammonium tetrafluoroborate (TBAF). The solution was...solvent evaporated on a rotary evaporator at 25°C ( water bath temperature). The residue was extracted with 3 x 20 mL portions of diethylether, and the...results for a clean electrode in the same solution after presaturation with oxygen. To make the film conductive for the electrolyses , the voltage was

  11. Simultaneous Design of Ionic Liquids and Azeotropic Separation for Systems Containing Water

    DEFF Research Database (Denmark)

    Roughton, Brock; Camarda, Kyle V.; Gani, Rafiqul

    Separation of azeotropic mixtures is a very common but challenging task, covering a wide range of industrial sectors and issues. For example, most down-stream separation problems following a synthesis step of pharmaceutical and/or biochemical processes, involve the separation of azeotropes. Also......, many separation tasks in the petrochemical and chemical industries involve separation of azeotropic mixtures. A common issue with the design and operation of these separation tasks is whether or not to use solvents? And, if solvents are to be used, what kind of solvent should be used and what would....... Since a large number of azeotropes encountered include water as one of the compounds, the use of ionic liquids in solvent-based separation of water in azeotropic systems has been investigated. Along with the design of the ionic liquid being used to entrain water, the extractive distillation process has...

  12. A comparison of the activities of three beta-galactosidases in aqueous-organic solvent mixtures

    NARCIS (Netherlands)

    Yoon, JH; Mckenzie, D

    2005-01-01

    The hydrolytic activities of beta-galactosidases from three different sources have been determined in various 50% (v/v) organic solvent-buffer mixtures with a view to finding solvent systems of reduced water content suitable for the synthesis of glycosides and oligosaccharides. K. fragilis

  13. Solvent/Non-Solvent Sintering To Make Microsphere Scaffolds

    Science.gov (United States)

    Laurencin, Cato T.; Brown, Justin L.; Nair, Lakshmi

    2011-01-01

    A solvent/non-solvent sintering technique has been devised for joining polymeric microspheres to make porous matrices for use as drug-delivery devices or scaffolds that could be seeded with cells for growing tissues. Unlike traditional sintering at elevated temperature and pressure, this technique is practiced at room temperature and pressure and, therefore, does not cause thermal degradation of any drug, protein, or other biochemical with which the microspheres might be loaded to impart properties desired in a specific application. Also, properties of scaffolds made by this technique are more reproducible than are properties of comparable scaffolds made by traditional sintering. The technique involves the use of two miscible organic liquids: one that is and one that is not a solvent for the affected polymer. The polymeric microspheres are placed in a mold having the size and shape of the desired scaffold, then the solvent/non-solvent mixture is poured into the mold to fill the void volume between the microspheres, then the liquid mixture is allowed to evaporate. Some of the properties of the resulting scaffold can be tailored through choice of the proportions of the liquids and the diameter of the microspheres.

  14. System Model of Heat and Mass Transfer Process for Mobile Solvent Vapor Phase Drying Equipment

    Directory of Open Access Journals (Sweden)

    Shiwei Zhang

    2014-01-01

    Full Text Available The solvent vapor phase drying process is one of the most important processes during the production and maintenance for large oil-immersed power transformer. In this paper, the working principle, system composition, and technological process of mobile solvent vapor phase drying (MVPD equipment for transformer are introduced in detail. On the basis of necessary simplification and assumption for MVPD equipment and process, a heat and mass transfer mathematical model including 40 mathematical equations is established, which represents completely thermodynamics laws of phase change and transport process of solvent, water, and air in MVPD technological processes and describes in detail the quantitative relationship among important physical quantities such as temperature, pressure, and flux in key equipment units and process. Taking a practical field drying process of 500 KV/750 MVA power transformer as an example, the simulation calculation of a complete technological process is carried out by programming with MATLAB software and some relation curves of key process parameters changing with time are obtained such as body temperature, tank pressure, and water yield. The change trend of theoretical simulation results is very consistent with the actual production record data which verifies the correctness of mathematical model established.

  15. Enhancement of Palmarumycin C12 and C13 Production by the Endophytic Fungus Berkleasmium sp. Dzf12 in an Aqueous-Organic Solvent System

    OpenAIRE

    Mou, Yan; Xu, Dan; Mao, Ziling; Dong, Xuejiao; Lin, Fengke; Wang, Ali; Lai, Daowan; Zhou, Ligang; Xie, Bingyan

    2015-01-01

    The endophytic fungus Berkleasmium sp. Dzf12, isolated from Dioscorea zingiberensis, was found to produce palmarumycins C12 and C13 which possess a great variety of biological activities. Seven biocompatible water-immiscible organic solvents including n-dodecane, n-hexadecane, 1-hexadecene, liquid paraffin, dibutyl phthalate, butyl oleate and oleic acid were evaluated to improve palmarumycins C12 and C13 production in suspension culture of Berkleasmium sp. Dzf12. Among the chosen solvents bot...

  16. Deep eutectic solvents: sustainable media for nanoscale and functional materials.

    Science.gov (United States)

    Wagle, Durgesh V; Zhao, Hua; Baker, Gary A

    2014-08-19

    Deep eutectic solvents (DESs) represent an alternative class of ionic fluids closely resembling room-temperature ionic liquids (RTILs), although, strictly speaking, they are distinguished by the fact that they also contain an organic molecular component (typically, a hydrogen bond donor like a urea, amide, acid, or polyol), frequently as the predominant constituent. Practically speaking, DESs are attractive alternatives to RTILs, sharing most of their remarkable qualities (e.g., tolerance to humidity, negligible vapor pressure, thermostability, wide electrochemical potential windows, tunability) while overcoming several limitations associated with their RTIL cousins. Particularly, DESs are typically, less expensive, more synthetically accessible (typically, from bulk commodity chemicals using solvent/waste-free processes), nontoxic, and biodegradable. In this Account, we provide an overview of DESs as designer solvents to create well-defined nanomaterials including shape-controlled nanoparticles, electrodeposited films, metal-organic frameworks, colloidal assemblies, hierarchically porous carbons, and DNA/RNA architectures. These breakthroughs illustrate how DESs can fulfill multiple roles in directing chemistry at the nanoscale: acting as supramolecular template, metal/carbon source, sacrificial agent (e.g., ammonia release from urea), and/or redox agent, all in the absence of formal stabilizing ligand (here, solvent and stabilizer are one and the same). The ability to tailor the physicochemical properties of DESs is central to controlling their interfacial behavior. The preorganized "supramolecular" nature of DESs provides a soft template to guide the formation of bimodal porous carbon networks or the evolution of electrodeposits. A number of essential parameters (viscosity, polarity, surface tension, hydrogen bonding), plus coordination with solutes/surfaces, all play significant roles in modulating species reactivity and mass transport properties governing the

  17. Empirical parameters for solvent acidity, basicity, dipolarity, and polarizability of the ionic liquids [BMIM][BF4] and [BMIM][PF6].

    Science.gov (United States)

    del Valle, J C; García Blanco, F; Catalán, J

    2015-04-02

    The empirical solvent scales for polarizability (SP), dipolarity (SdP), acidity (SA), and basicity (SB) have been successfully used to interpret the solvatochromism of compounds dissolved in organic solvents and their solvent mixtures. Providing that the published solvatochromic parameters for the ionic liquids 1-(1-butyl)-3-methylimidazolium tetrafluoroborate, [BMIM][BF4] and 1-(1-butyl)-3-methylimidazolium hexafluorophosphate, [BMIM][PF6], are excessively widespread, their SP, SdP, SA, and SB values are measured herein at temperatures from 293 to 353 K. Four key points are emphasized herein: (i) the origin of the solvatochromic solvent scales--the gas phase, that is the absence of any medium perturbation--; (ii) the separation of the polarizability and dipolarity effects; (iii) the simplification of the probing process in order to obtain the solvatochromic parameters; and (iv) the SP, SdP, SA, and SB solvent scales can probe the polarizability, dipolarity, acidity, and basicity of ionic liquids as well as of organic solvents and water-organic solvent mixtures. From the multiparameter approach using the four pure solvent scales one can draw the conclusion that (a) the solvent influence of [BMIM][BF4] parallels that of formamide at 293 K, both of them miscible with water; (b) [BMIM][PF6] shows a set of solvatochromic parameters similar to that of chloroacetonitrile, both of them water insoluble; and (c) that the corresponding solvent acidity and basicity of the ionic liquids can be explained to a great extent from the cation species by comparing the empirical parameters of [BMIM](+) with those of the solvent 1-methylimidazole. The insolubility of [BMIM][PF6] in water as compared to [BMIM][BF4] is tentatively connected to some extent to the larger molar volume of the anion [PF6](-), and to the difference in basicity of [PF6](-) and [BF4](-).

  18. Solvents and solvent effects in organic chemistry

    National Research Council Canada - National Science Library

    Reichardt, C; Welton, T

    2011-01-01

    .../guest complexation equilibria and reactions in biphasic solvent systems and neoteric solvents, respectively. More than 900 new references have been added, giving preference to review articles, and many older ones have been deleted. New references either replace older ones or are added to the end of the respective reference list of each chapter. Th...

  19. ACETANILIDA: SÍNTESE VERDE SEM SOLVENTE

    Directory of Open Access Journals (Sweden)

    Silvio Cunha

    2015-07-01

    Full Text Available We described herein a solvent-free synthesis of acetanilide developed in the context of green chemistry. The synthetic approach consisted of the reaction of aniline with acetic anhydride without additives, while using smaller amounts of reagents and water than previously described for this undergraduate experiment. The E Factor was 0.6 by experienced chemists and 0.9 by students.

  20. Preparation of detergent-lipase complexes utilizing water-soluble amphiphiles in single aqueous phase and catalysis of transesterifications in homogeneous organic solvents.

    Science.gov (United States)

    Mine, Y; Fukunaga, K; Maruoka, N; Nakao, K; Sugimura, Y

    2000-01-01

    A novel method of preparing detergent-enzyme complexes that can be employed in organic media was developed utilizing newly synthesized water-soluble nonionic gemini-type detergents, N,N-bis(3-D-gluconamidopropyl)-3-(dialkyl-L-glutamatecarbonyl)propanamides (BIG2CnCA: n = 10,12,14,16,18) and N,N-bis(3-D-lactonamidopropyl)-3-(dialkyl-L-glutamatecarbonyl)propanamides (BIL2CnCA: n = 16,18), and nonionic twin-headed detergents, N,N-bis(3-D-gluconamidopropyl)alkanamides (BIG1Cn: n = 12,14,16,18,delta9). This method simply entails mixing a selected enzyme with an appropriate detergent in an aqueous solution followed by lyophilization, and it offers the advantages of enhanced enzymatic activity in organic solvents and eliminates both enzyme loss and the necessity for an organic solvent in the preparation stage. Using various modified lipases originating from Aspergillus niger (Lipase A), Candida rugosa (Lipase C), Pseudomonas cepacia (Lipase P), and porcine pancreas (PPL), prepared using the novel method and detergents, including conventional synthesized nonionic detergents such as dialkyl N-D-glucona-L-glutamates (2CnGE: n = 12,18delta9) and octanoyl-N-methylglucamide (MEGA-8), enantioselective transesterifications of 6-methyl-5-hepten-2-ol (sulcatol) and 2,2-dimethyl-1,3-dioxolane-4-methanol (solketal) with a vinyl or isopropenyl carboxylate were carried out in an organic solvent. The modified lipase activity was influenced by both the lipases and the structure of the detergents. The value for the hydrophile-lipophile balance (HLB) of the detergent provided a means of correlating the structure and the obtained modified lipase activity. For detergents of the same class with a HLB value of approximately 9 and 12, the highest activity was obtained for Lipase A and Lipase P, and Lipase C and PPL, respectively. Among detergents of the same HLB value tested, the gemini-type detergents possessing the most bulky head and tail were most effective as a modifier for lipases of all

  1. Effect of Extraction Solvents and Drying Methods on the Physicochemical and Antioxidant Properties of Helicteres hirsuta Lour. Leaves

    Directory of Open Access Journals (Sweden)

    Hong Ngoc Thuy Pham

    2015-12-01

    Full Text Available Helicteres hirsuta Lour. (H. hirsuta L. is widely distributed in southeast Asian countries and has been used traditionally as a medicinal plant. However, optimal conditions for preparation of dried materials for further processing and suitable solvents for the extraction of bioactive compounds have not been investigated. The objective of this study was to evaluate the effects of different extraction solvents and different drying conditions on the physicochemical properties and antioxidant capacity of the H. hirsuta L. leaves. The results showed that both extraction solvents and drying conditions had a significant impact on physicochemical and antioxidant properties of H. hirsuta L. leaves. Among the five solvents investigated, water could extract the highest level of solid content and phenolic compounds, whereas methanol was more effective for obtaining flavonoids and saponins than other solvents. The leaves dried under either hot-air drying at 80 °C (HAD80, or vacuum drying at 50 °C (VD50 yielded the highest amount of total phenolic compounds (7.77 and 8.33 mg GAE/g, respectively and total flavonoid content (5.79 and 4.62 mg CE/g, respectively, and possessed the strongest antioxidant power, while leaves dried using infrared drying at 30 °C had the lowest levels of bioactive compounds. Phenolic compounds including flavonoids had a strong correlation with antioxidant capacity. Therefore, HAD80 and VD50 are recommended for the preparation of dried H. hirsuta L. leaves. Water and methanol are suggested solvents to be used for extraction of phenolic compounds and saponins from H. hirsuta L. leaves for the potential application in the nutraceutical and pharmaceutical industries.

  2. Strongly Iridescent Hybrid Photonic Sensors Based on Self-Assembled Nanoparticles for Hazardous Solvent Detection

    Directory of Open Access Journals (Sweden)

    Ayaka Sato

    2018-03-01

    Full Text Available Facile detection and the identification of hazardous organic solvents are essential for ensuring global safety and avoiding harm to the environment caused by industrial wastes. Here, we present a simple method for the fabrication of silver-coated monodisperse polystyrene nanoparticle photonic structures that are embedded into a polydimethylsiloxane (PDMS matrix. These hybrid materials exhibit a strong green iridescence with a reflectance peak at 550 nm that originates from the close-packed arrangement of the nanoparticles. This reflectance peak measured under Wulff-Bragg conditions displays a 20 to 50 nm red shift when the photonic sensors are exposed to five commonly employed and highly hazardous organic solvents. These red-shifts correlate well with PDMS swelling ratios using the various solvents, which suggests that the observable color variations result from an increase in the photonic crystal lattice parameter with a similar mechanism to the color modulation of the chameleon skin. Dynamic reflectance measurements enable the possibility of clearly identifying each of the tested solvents. Furthermore, as small amounts of hazardous solvents such as tetrahydrofuran can be detected even when mixed with water, the nanostructured solvent sensors we introduce here could have a major impact on global safety measures as innovative photonic technology for easily visualizing and identifying the presence of contaminants in water.

  3. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

    Science.gov (United States)

    Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

    2015-06-09

    The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.

  4. The chemistry of nonaqueous solvents v.4 solution phenomena and aprotic solvents

    CERN Document Server

    Lagowski, J J

    1976-01-01

    The Chemistry of Nonaqueous Solvents, Volume IV: Solution Phenomena and Aprotic Solvents focuses on the chemistry of nonaqueous solvents, with emphasis on solution phenomena and aprotic solvents such as tetramethylurea, inorganic acid chlorides, cyclic carbonates, and sulfolane. This book is organized into seven chapters and begins with an overview of the theory of electrical conductivity and elementary experimental considerations, along with some of the interesting research on nonaqueous solvents. It then turns to a discussion on hydrogen bonding phenomena in nonaqueous systems as probed

  5. General Solvent-dependent Strategy toward Enhanced Oxygen Reduction Reaction in Graphene/Metal Oxide Nanohybrids: Effects of Nitrogen-containing Solvent

    Science.gov (United States)

    Kao, Wei-Yao; Chen, Wei-Quan; Chiu, Yu-Hsiang; Ho, Yu-Hsuan; Chen, Chun-Hu

    2016-11-01

    A general solvent-dependent protocol directly influencing the oxygen reduction reaction (ORR) in metal oxide/graphene nanohybrids has been demonstrated. We conducted the two-step synthesis of cobalt oxide/N-doped graphene nanohybrids (CNG) with solvents of water, ethanol, and dimethylformamide (DMF), representing tree typical categories of aqueous, polar organic, and organic N-containing solvents commonly adopted for graphene nanocomposites preparation. The superior ORR performance of the DMF-hybrids can be attributed to the high nitrogen-doping, aggregation-free hybridization, and unique graphene porous structures. As DMF is the more effective N-source, the spectroscopic results support a catalytic nitrogenation potentially mediated by cobalt-DMF coordination complexes. The wide-distribution of porosity (covering micro-, meso-, to macro-pore) and micron-void assembly of graphene may further enhance the diffusion kinetics for ORR. As the results, CNG by DMF-synthesis exhibits the high ORR activities close to Pt/C (i.e. only 8 mV difference of half-wave potential with electron transfer number of 3.96) with the better durability in the alkaline condition. Additional graphene hybrids comprised of iron and manganese oxides also show the superior ORR activities by DMF-synthesis, confirming the general solvent-dependent protocol to achieve enhanced ORR activities.

  6. Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.

    Science.gov (United States)

    Goh, Garrett B; Hulbert, Benjamin S; Zhou, Huiqing; Brooks, Charles L

    2014-07-01

    pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMD(MSλD)). In the CPHMD(MSλD) framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMD(MSλD) simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal protein L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMD(MSλD) framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules-proteins and nucleic acids is now possible. © 2013 Wiley Periodicals, Inc.

  7. Methods of producing adsorption media including a metal oxide

    Science.gov (United States)

    Mann, Nicholas R; Tranter, Troy J

    2014-03-04

    Methods of producing a metal oxide are disclosed. The method comprises dissolving a metal salt in a reaction solvent to form a metal salt/reaction solvent solution. The metal salt is converted to a metal oxide and a caustic solution is added to the metal oxide/reaction solvent solution to adjust the pH of the metal oxide/reaction solvent solution to less than approximately 7.0. The metal oxide is precipitated and recovered. A method of producing adsorption media including the metal oxide is also disclosed, as is a precursor of an active component including particles of a metal oxide.

  8. Study to find the best extraction solvent for use with guava leaves (Psidium guajava L.) for high antioxidant efficacy.

    Science.gov (United States)

    Seo, Jongkwon; Lee, Soojung; Elam, Marcus L; Johnson, Sarah A; Kang, Jonghoon; Arjmandi, Bahram H

    2014-03-01

    The effects of guava leaves extracted using solvents of water, ethanol, methanol, and different concentrations of hydroethanolic solvents on phenolic compounds and flavonoids, and antioxidant properties have been investigated. The antioxidant capability was assessed based on 2,2-diphenyl-1-picrylhydrazyl radical and 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) radical-scavenging abilities, reducing power, and nitric oxide-and nitrate-scavenging activities. The results demonstrated that the antioxidant ability of guava leaf extracts has a strong relationship with phenolic compound content rather than flavonoid content. Phenolic compound content of water extracted guava leaves was higher compared to pure ethanol and methanol extracts. However, phenolic compound content extracted using hydroethanolic solvent was higher than water, whereas 50% hydroethanolic was observed to be the most effective solvent showing high antioxidant ability.

  9. A survey of extraction solvents in the forensic analysis of textile dyes.

    Science.gov (United States)

    Groves, Ethan; Palenik, Christopher S; Palenik, Skip

    2016-11-01

    The characterization and identification of dyes in fibers can be used to provide investigative leads and strengthen associations between known and questioned items of evidence. The isolation of a dye from its matrix (e.g., a textile fiber) permits detailed characterization, comparison and, in some cases, identification using methods such as thin layer chromatography in conjunction with infrared and Raman spectroscopy. A survey of dye extraction publications reveals that pyridine:water (4:3) is among the most commonly cited extraction solvent across a range of fiber and dye chemistries. Here, the efficacy of this solvent system has been evaluated for the extraction of dyes from 172 commercially prevalent North American textile dyes. The evaluated population represents seven dye application classes, 18 chemical classes, and spans nine types of commercial textile fibers. The results of this survey indicate that ∼82% of the dyestuffs studied are extractable using this solvent system. The results presented here summarize the extraction efficacy by class and fiber type and illustrate that this solvent system is applicable to a wider variety of classes and fibers than previously indicated in the literature. While there is no universal solvent for fiber extraction, these results demonstrate that pyridine:water represents an excellent first step for extracting unknown dyes from questioned fibers in forensic casework. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  10. Measurement of oxygen transfer from air into organic solvents

    DEFF Research Database (Denmark)

    Ramesh, Hemalata; Mayr, Torsten; Hobisch, Mathias

    2016-01-01

    biological reactions require the supply of oxygen, most normally from air. However, reliable on-line measurements of oxygen concentration in organic solvents (and hence oxygen transfer rates from air to the solvent) has to date proven impossible due limitations in the current analytical methods. Results...... applications). Subsequently, we measured the oxygen transfer rates from air into these organic solvents. Conclusion The measurement of oxygen transfer rates from air into organic solvents using the dynamic method was established using the solvent resistant optical sensor. The feasibility of online oxygen...... For the first time, we demonstrate on-line oxygen measurements in non-aqueous media using a novel optical sensor. The sensor was used to measure oxygen concentration in various organic solvents including toluene, THF, isooctane, DMF, heptane and hexane (which have all been shown suitable for several biological...

  11. Detection and identification of Cu2+ and Hg2+ based on the cross-reactive fluorescence responses of a dansyl-functionalized film in different solvents.

    Science.gov (United States)

    Cao, Yuan; Ding, Liping; Wang, Shihuai; Liu, Yuan; Fan, Junmei; Hu, Wenting; Liu, Ping; Fang, Yu

    2014-01-08

    A dansyl-functionalized fluorescent film sensor was specially designed and prepared by assembling dansyl on a glass plate surface via a long flexible spacer containing oligo(oxyethylene) and amine units. The chemical attachment of dansyl moieties on the surface was verified by contact angle, XPS, and fluorescence measurements. Solvent effect examination revealed that the polarity-sensitivity was retained for the surface-confined dansyl moieties. Fluorescence quenching studies in water declared that the dansyl-functionalized SAM possesses a higher sensitivity towards Hg(2+) and Cu(2+) than the other tested divalent metal ions including Zn(2+), Cd(2+), Co(2+), and Pb(2+). Further measurements of the fluorescence responses of the film towards Cu(2+) and Hg(2+) in three solvents including water, acetonitrile, and THF evidenced that the present film exhibits cross-reactive responses to these two metal ions. The combined signals from the three solvents provide a recognition pattern for both metal ions at a certain concentration and realize the identification between Hg(2+) and Cu(2+). Moreover, using principle component analysis, this method can be extended to identify metal ions that are hard to detect by the film sensor in water such as Co(2+) and Ni(2+).

  12. Work ability score of solvent-exposed workers.

    Science.gov (United States)

    Furu, Heidi; Sainio, Markku; Hyvärinen, Hanna-Kaisa; Kaukiainen, Ari

    2018-03-28

    -experienced work ability was relatively weak. This in line with the improved occupational hygiene and reduced solvent exposure levels in industrialized countries, thus the effect may be stronger in high-level exposure environments. As a single question, WAS is easily included, applicable, and recommendable in occupational screening questionnaires.

  13. In situ bioremediation of chlorinated solvent with natural gas

    International Nuclear Information System (INIS)

    Rabold, D.E.

    1996-01-01

    A bioremediation system for the removal of chlorinated solvents from ground water and sediments is described. The system involves the the in-situ injection of natural gas (as a microbial nutrient) through an innovative configuration of horizontal wells

  14. Organic high ionic strength aqueous two-phase solvent system series for separation of ultra-polar compounds by spiral high-speed counter-current chromatography

    Science.gov (United States)

    Zeng, Yun; Liu, Gang; Ma, Ying; Chen, Xiaoyuan; Ito, Yoichiro

    2011-01-01

    Existing two-phase solvent systems for high-speed countercurrent chromatography cover the separation of hydrophobic to moderately polar compounds, but often fail to provide suitable partition coefficient values for highly polar compounds such as sulfonic acids, catecholamines and zwitter ions. The present paper introduces a new solvent series which can be applied for the separation of these polar compounds. It is composed of 1-butanol, ethanol, saturated ammonium sulfate and water at various volume ratios and consists of a series of 10 steps which are arranged according to the polarity of the solvent system so that the two-phase solvent system with suitable K values for the target compound(s) can be found in a few steps. Each solvent system gives proper volume ratio and high density difference between the two phases to provide a satisfactory level of retention of the stationary phase in the spiral column assembly. The method is validated by partition coefficient measurement of four typical polar compounds including methyl green (basic dye), tartrazine (sulfonic acid), tyrosine (zwitter ion) and epinephrine (a catecholamine), all of which show low partition coefficient values in the polar 1-butanol-water system. The capability of the method is demonstrated by separation of three catecholamines. PMID:22033108

  15. A solvent/non-solvent system for achieving solution-processed multilayer organic light-emitting devices

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Yue; Wu, Zhaoxin, E-mail: zhaoxinwu@mail.xjtu.edu.cn; He, Lin; Jiao, Bo; Hou, Xun

    2015-08-31

    We developed a solvent/non-solvent system to fabricate the multilayer organic light-emitting devices (OLEDs) based on poly(N-vinylcarbazole) (PVK) by solution-process. This solvent system consists of both the solvent and non-solvent of PVK, in which fluorescent small molecules could be fully dissolved and directly spin-coated on top of the PVK layer; it could effectively avoid the redissolution of PVK during the spin-coating process of small molecules emitting layer. In the further investigation of this system, we also demonstrated the three-component solvent system, and found out that the third component, a less volatile solvent of PVK, was crucial for preparing a smoother interface between PVK and emitting layer. Compared with OLEDs through the vacuum deposition, the devices fabricated by solution-process from the solvent/non-solvent system showed comparable efficiency, which indicate that the solvent/non-solvent system can be used as an alternative process to prepare the polymer and small molecule multilayer devices through all-solution-process. - Highlights: • We fabricate the multilayer OLEDs by solution-process using a novel system. • We develop a solvent/non-solvent system of polymer (PVK) to avoid redissolution. • Small molecules could be fully dissolved and directly spin-coated on PVK layer. • The devices fabricated by the system and vacuum deposition show comparable efficiency.

  16. Solvent-free microwave-mediated Michael addition reactions

    Indian Academy of Sciences (India)

    Unknown

    obviously difficult to scale up. In this context ... eco-friendly features such as, (i) no solvent is required to conduct the ... water soluble, addition of reaction mixture after com- ..... Yield: 855 mg (89%; viscous liquid). 3.4 Ethyl .... Jung M E 1993 Comprehensive organic synthesis ... Leshcheva I F and Bundel Y G 1997 Mendeleev.

  17. 3-(1H-Indol-3-yl-2-(2-nitrobenzenesulfonamidopropanoic acid including an unknown solvate

    Directory of Open Access Journals (Sweden)

    Islam Ullah Khan

    2012-07-01

    Full Text Available In the title compound, C17H15N3O6S, which crystallized with highly disordered methanol and/or water solvent molecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2°, which allows for the formation of intramolecular π–π stacking interactions [centroid–centroid separations = 3.641 (3 and 3.694 (3 Å] and an approximate overall U-shape for the molecule. In the crystal, dimers linked by pairs of Ns—H...Oc (s = sulfonamide and c = carboxylate hydrogen bonds generate R22(10 loops, whereas Ni—H...π (i = indole interactions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as intersecting (two-dimensional systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent molecule, which could be methanol or water or a mixture of the two. Due to its uncertain nature and the unresolvable disorder, the data were processed with the SQUEEZE option in PLATON [Spek (2009. Acta Cryst. D65, 148–155], which revealed 877.8 Å3 of solvent-accessible volume per unit cell and 126 electron-units of scattering density or 109.7 Å3 (16 electron units per organic molecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient.

  18. The Extraction Process of Trimethyl Xanthina in Vitro Culture of Callus Camellia Sinensis with ethyl Acetate Solvent

    Directory of Open Access Journals (Sweden)

    Sutini

    2016-01-01

    Full Text Available Trimethyl xanthina is one of the compounds contained bioactive culture in vitro Cammelia sinensis callus which is widely used in the field of food, beverage, agriculture and health industries. The presence of trimethyl xanthina on food, beverages and health is needed in a certain amount depending on the use which is achieved by the user. To get a certain amount of trimethyl xanthina from callus culture of Cammelia sinensis, the extraction process is performed on the water solvent, as well as non-solvent water / organic solvent such as ethyl acetate. The purpose of this study was to obtain profile of trimethyl xanthina in the extraction of Cammelia sinensis callus. The experimental methods used consisted of dissolution, filtration, extraction with water solvent and ethyl acetate, then followed by identification of trimethyl xanthina using HPLC. The results shows the profile form of trimethyl xanthina of Cammelia sinensis callus have similarities with the standard form of trimethyl xanthina.

  19. Effect of temperature on the transport of solvents through PTMSP under ultra-high pressures

    International Nuclear Information System (INIS)

    Grekhov, A M; Belogorlov, A A; Eremin, Yu S; Pastukhova, E V; Yushkin, A A; Volkov, A V

    2016-01-01

    Despite a large number of studies, by now there is no any definitive explanation of the solvent transport mechanism in nanostructured polymer materials. Both convective and diffusive transport of solvents can be observed in these materials. The study of the solvents permeability at different temperatures and pressures allow the variation of the physical parameters and structure of the solvent-membrane interaction thus becoming the key factor in the understanding of the fundamental aspects of the selective transport process in nanostructured polymer membranes. The paper presents the study of ethanol, propanol and water transport through poly [1- (trimethylsilyl)-l-propine] (PTMSP) at pressures 50-150 atm and temperature up to 90°C. The study was done by the method of pressure dynamic decay. As the temperature rises, the permeability of ethanol and propanol through PTMSP is shown to increase in proportion to decreasing viscosity that denotes a convective type of transport. As for water, the permeability change is thermo-activated that is typical for a diffusive type of transport. This difference in the transport characteristics can be related to a change in the membrane structure and energetic characteristics of the solvent-polymer interaction. (paper)

  20. Preparation of bovine serum albumin hollow microparticles by the water-in-oil emulsion solvent diffusion technique for drug delivery applications

    International Nuclear Information System (INIS)

    Baimark, Y.; Srisa-Ard, M.; Srihaman, P.

    2012-01-01

    Biodegradable bovine serum albumin (BSA) hollow microparticles have been prepared by a single step and rapid water-in-oil emulsion solvent diffusion method without any emulsifiers and templates. Aqueous BSA solution and ethyl acetate were used as water and oil phases, respectively. BSA solution was cross-linked with polyethylene glycol diglycidyl ether (PEGDE) before microparticle formation. Methylene blue (MB) was used as a water-soluble model drug to entrap in the microparticle matrix. The non-cross-linked and cross-linked BSA microparticles contained empty core structure with outer smooth surface. Inner surface and matrix of hollow microparticles consisted void structure. Drug loading did not affect the microparticle morphology. Cumulative drug released from microparticles was decreased steadily as decreasing of MB ratio and increasing of PEGDE ratio. The BSA hollow microparticles may have potential application in controlled release drug delivery application. (author)

  1. Effect of solvent on crystallization behavior of xylitol

    Science.gov (United States)

    Hao, Hongxun; Hou, Baohong; Wang, Jing-Kang; Lin, Guangyu

    2006-04-01

    Effect of organic solvents content on crystallization behavior of xylitol was studied. Solubility and crystallization kinetics of xylitol in methanol-water system were experimentally determined. It was found that the solubility of xylitol at various methanol content all increases with increase of temperature. But it decreases when increasing methanol content at constant temperature. Based on the theory of population balance, the nucleation and growth rates of xylitol in methanol-water mixed solvents were calculated by moments method. From a series of experimental population density data of xylitol gotten from a batch-operated crystallizer, parameters of crystal nucleation and growth rate equations at different methanol content were got by the method of nonlinear least-squares. By analyzing, it was found that the content of methanol had an apparent effect on nucleation and growth rate of xylitol. At constant temperature, the nucleation and growth rate of xylitol all decrease with increase of methanol content.

  2. Non-conventional solvents in liquid phase microextraction and aqueous biphasic systems.

    Science.gov (United States)

    An, Jiwoo; Trujillo-Rodríguez, María J; Pino, Verónica; Anderson, Jared L

    2017-06-02

    The development of rapid, convenient, and high throughput sample preparation approaches such as liquid phase microextraction techniques have been continuously developed over the last decade. More recently, significant attention has been given to the replacement of conventional organic solvents used in liquid phase microextraction techniques in order to reduce toxic waste and to improve selectivity and/or extraction efficiency. With these objectives, non-conventional solvents have been explored in liquid phase microextraction and aqueous biphasic systems. The utilized non-conventional solvents include ionic liquids, magnetic ionic liquids, and deep eutectic solvents. They have been widely used as extraction solvents or additives in various liquid phase microextraction modes including dispersive liquid-liquid microextraction, single-drop microextraction, hollow fiber-liquid phase microextraction, as well as in aqueous biphasic systems. This review provides an overview into the use of non-conventional solvents in these microextraction techniques in the past 5 years (2012-2016). Analytical applications of the techniques are also discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Excited-state dynamics of mononucleotides and DNA strands in a deep eutectic solvent.

    Science.gov (United States)

    Zhang, Yuyuan; de La Harpe, Kimberly; Hariharan, Mahesh; Kohler, Bern

    2018-04-17

    The photophysics of several mono- and oligonucleotides were investigated in a deep eutectic solvent for the first time. The solvent glyceline, prepared as a 1 : 2 mole ratio mixture of choline chloride and glycerol, was used to study excited-state deactivation in a non-aqueous solvent by the use of steady-state and time-resolved spectroscopy. DNA strands in glyceline retain the secondary structures that are present in aqueous solution to some degree, thus enabling a study of the effects of solvent properties on the excited states of stacked bases and stacked base pairs. The excited-state lifetime of the mononucleotide 5'-AMP in glyceline is 630 fs, or twice as long as in aqueous solution. Even slower relaxation is seen for 5'-TMP in glyceline, and a possible triplet state with a lifetime greater than 3 ns is observed. Circular dichroism spectra show that the single strand (dA)18 and the duplex d(AT)9·d(AT)9 adopt similar structures in glyceline and in aqueous solution. Despite having similar conformations in both solvents, femtosecond transient absorption experiments reveal striking changes in the dynamics. Excited-state decay and vibrational cooling generally take place more slowly in glyceline than in water. Additionally, the fraction of long-lived excited states in both oligonucleotide systems is lower in glyceline than in aqueous solution. For a DNA duplex, water is suggested to favor decay pathways involving intrastrand charge separation, while the deep eutectic solvent favors interstrand deactivation channels involving neutral species. Slower solvation dynamics in the viscous deep eutectic solvent may also play a role. These results demonstrate that the dynamics of excitations in stacked bases and stacked base pairs depend not only on conformation, but are also highly sensitive to the solvent.

  4. Effect of the Solvent Temperatures on Dynamics of Serine Protease Proteinase K

    Directory of Open Access Journals (Sweden)

    Peng Sang

    2016-02-01

    Full Text Available To obtain detailed information about the effect of the solvent temperatures on protein dynamics, multiple long molecular dynamics (MD simulations of serine protease proteinase K with the solute and solvent coupled to different temperatures (either 300 or 180 K have been performed. Comparative analyses demonstrate that the internal flexibility and mobility of proteinase K are strongly dependent on the solvent temperatures but weakly on the protein temperatures. The constructed free energy landscapes (FELs at the high solvent temperatures exhibit a more rugged surface, broader spanning range, and higher minimum free energy level than do those at the low solvent temperatures. Comparison between the dynamic hydrogen bond (HB numbers reveals that the high solvent temperatures intensify the competitive HB interactions between water molecules and protein surface atoms, and this in turn exacerbates the competitive HB interactions between protein internal atoms, thus enhancing the conformational flexibility and facilitating the collective motions of the protein. A refined FEL model was proposed to explain the role of the solvent mobility in facilitating the cascade amplification of microscopic motions of atoms and atomic groups into the global collective motions of the protein.

  5. Effect of non-solvents used in the coagulation bath on morphology of PVDF membranes

    Directory of Open Access Journals (Sweden)

    Mônica Beatriz Thürmer

    2012-12-01

    Full Text Available The aim of this paper was to prepare a poly (vinylidene fluoride (PVDF membrane using different non-solvents in the coagulation bath for the phase inversion method. In order to increase the mechanical strength of membranes, facing the pressure of work, was used a macro-porous polyester support. The morphology and structure of the resulting membranes were evaluated by scanning electron microscopy, porosity measurements, water and 1-octanol uptake, contact angle, pure water flux, hydraulic permeability and hydraulic resistance. The morphology and pure water flux changed significantly using ethanol (symmetric membrane and/or water (asymmetric membrane as the non-solvent. The symmetric membrane presented a high hydrophobic surface (water contact angle ~136º and a higher pure water flux and porosity than the asymmetric membrane, which presented a lower hydrophobicity surface (water contact angle ~90º. The morphologies obtained suggest different applications.

  6. Oak Ridge K-25 Site chlorinated solvent pollution prevention opportunity assessment

    Energy Technology Data Exchange (ETDEWEB)

    1994-08-01

    A pollution prevention opportunity assessment (PPOA) was conducted at the Oak Ridge K-25 Site to identify opportunities to reduce and better manage the use of chlorinated solvents. At the K-25 Site, 67 control areas were examined for their potential use of chlorinated solvents. Of these areas, 27 were found to be using (1) chlorinated solvents for cleaning, degreasing, and lubricating; (2) laboratory standards and solvents; and (3) test medium. Current management practices encourage the identification and use of nonhazardous chemicals, including the use of chlorinated solvents. The main pollution prevention principles are source reduction and recycling, and a number of pollution prevention options based on these principles were identified and evaluated as part of this chlorinated solvent PPOA. Source reduction options evaluated for the K-25 Site include the substitution of chlorinated solvents with nonchlorinated solvents. Recycling was identified for those areas that would benefit most from the reuse of the chlorinated solvents in use. The pollution prevention options that offer the greatest opportunity for success at the K-25 Site are the implementation of substitutes at the 10 control areas using chlorinated solvents for cleaning, degreasing, and lubrication. A change in the process may be all that is needed to eliminate the use of a chlorinated solvent. Once a decision is made to implement a substitution, the information should be communicated to all shops and laboratories. Another option to consider is the installation of recycling units to recycle the large amounts of methylene chloride used in the analytical sampling procedure.

  7. Oak Ridge K-25 Site chlorinated solvent pollution prevention opportunity assessment

    International Nuclear Information System (INIS)

    1994-08-01

    A pollution prevention opportunity assessment (PPOA) was conducted at the Oak Ridge K-25 Site to identify opportunities to reduce and better manage the use of chlorinated solvents. At the K-25 Site, 67 control areas were examined for their potential use of chlorinated solvents. Of these areas, 27 were found to be using (1) chlorinated solvents for cleaning, degreasing, and lubricating; (2) laboratory standards and solvents; and (3) test medium. Current management practices encourage the identification and use of nonhazardous chemicals, including the use of chlorinated solvents. The main pollution prevention principles are source reduction and recycling, and a number of pollution prevention options based on these principles were identified and evaluated as part of this chlorinated solvent PPOA. Source reduction options evaluated for the K-25 Site include the substitution of chlorinated solvents with nonchlorinated solvents. Recycling was identified for those areas that would benefit most from the reuse of the chlorinated solvents in use. The pollution prevention options that offer the greatest opportunity for success at the K-25 Site are the implementation of substitutes at the 10 control areas using chlorinated solvents for cleaning, degreasing, and lubrication. A change in the process may be all that is needed to eliminate the use of a chlorinated solvent. Once a decision is made to implement a substitution, the information should be communicated to all shops and laboratories. Another option to consider is the installation of recycling units to recycle the large amounts of methylene chloride used in the analytical sampling procedure

  8. Application of non-aqueous solvents to batteries

    Science.gov (United States)

    Singh, P.

    1984-02-01

    The successful application of organic and aquo-organic solvents in lithium batteries and in zinc bromine batteries is discussed. Results are presented for a comparison of propylene carbonate and 50 percent propylene carbonate/acetonitrile for lithium intercalation cells at 25 C 1 M LiAsF6 as electrolyte and discharge at 2 mA/sq cm. Higher cathode utilization and energy efficiencies are achieved in PC/AN. It was found that the self-discharge problem of the zinc/bromine battery may be overcome by dissolving bromine and bromide salt in water-immiscible dipolar aprotic solvent-proprionitrile (PN). Cells using this PN/H2O two-phase system have an energy efficiency above 75 percent and coulombic efficiency above 85 percent.

  9. Analysis of solvent extracts from coal liquefaction in a flowing solvent reactor

    Energy Technology Data Exchange (ETDEWEB)

    Li, Wen-Ying; Feng, Jie; Xie, Ke-Chang [Key Laboratory of Coal Science and Technology, Taiyuan University of Technology, Ministry of Education and Shanxi Province, No. 79 Yingze West Street, Taiyuan 030024 (China); Kandiyoti, R. [Department of Chemical Engineering and Chemical Technology, Imperial College, University of London, London SW7 2BY (United Kingdom)

    2004-10-15

    Point of Ayr coal has been extracted using three solvents, tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP) at two temperatures 350 and 450 C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. The three solvents differ in solvent power and the ability to donate hydrogen atoms to stabilise free radicals produced by pyrolysis of the coal. The extracts were prepared in a flowing solvent reactor to minimise secondary thermal degradation of the primary extracts. Analysis of the pentane-insoluble fractions of the extracts was achieved by size exclusion chromatography, UV-fluorescence spectroscopy in NMP solvent and probe mass. With increasing extraction temperature, the ratio of the amount having big molecular weight to that having small molecular weight in tetralin extracts was increased; the tetralin extract yield increased from 12.8% to 75.9%; in quinoline, increasing extraction temperature did not have an effect on the molecular weight of products but there was a big increase in extract yield. The extracts in NMP showed the enhanced solvent extraction power at both temperatures, with a shift in the ratio of larger molecules to smaller molecules with increasing extraction temperature and with the highest conversion of Point of Ayr coal among these three solvents at both temperatures. Solvent adducts were detected in the tetralin and quinoline extracts by probe mass spectrometry; solvent products were formed from NMP at both temperatures.

  10. Removal of VOCs from groundwater using membrane-assisted solvent extraction

    International Nuclear Information System (INIS)

    Hutter, J.C.; Vandegrift, G.F.; Nunez, L.; Redfield, D.H.

    1992-01-01

    A membrane-assisted solvent extraction (MASX) system coupled to a membrane-assisted distillation stripping (MADS) system for use in decontaminating groundwater is discussed. Volatile organic compounds (VOCs) are extracted in the MASX using a sunflower oil solvent. In the MADS, VOCs are stripped from the sunflower oil, and the oil is recycled to the MASX. Thermodynamic data for the sunflower oil-water-VOCs system were experimentally collected. Published membrane-mass transfer results along with these data were used to design the MASX and MADS modules

  11. A new high-speed hollow fiber based liquid phase microextraction method using volatile organic solvent for determination of aromatic amines in environmental water samples prior to high-performance liquid chromatography.

    Science.gov (United States)

    Sarafraz-Yazdi, A; Mofazzeli, F; Es'haghi, Z

    2009-07-15

    A new and fast hollow fiber based liquid phase microextraction (HF-LPME) method using volatile organic solvents coupled with high-performance liquid chromatography (HPLC) was developed for determination of aromatic amines in the environmental water samples. Analytes including 3-nitroaniline, 3-chloroaniline and 4-bromoaniline were extracted from 6 mL basic aqueous sample solution (donor phase, NaOH 1 mol L(-1)) into the thin film of organic solvent that surrounded and impregnated the pores of the polypropylene hollow fiber wall (toluene, 20 microL), then back-extracted into the 6 mL acidified aqueous solution (acceptor phase, HCl 0.5 mol L(-1)) in the lumen of the two-end sealed hollow fiber. After the extraction, 5 microL of the acceptor phase was withdrawn into the syringe and injected directly into the HPLC system for the analysis. The parameters influencing the extraction efficiency including the kind of organic solvent and its volume, composition of donor and acceptor phases and the volume ratio between them, extraction time, stirring rate, salt addition and the effect of the analyte complexation with 18-crown-6 ether were investigated and optimized. Under the optimal conditions (donor phase: 6 mL of 1 mol L(-1) NaOH with 10% NaCl; organic phase: 20 microL of toluene; acceptor phase: 6 microL of 0.5 mol L(-1) HCl and 600 mmol L(-1) 18-crown-6 ether; pre-extraction and back-extraction times: 75 s and 10 min, respectively; stirring rate: 800 rpm), the obtained EFs were between 259 and 674, dynamic linear ranges were 0.1-1000 microg L(-1) (R>0.9991), and also the limits of detection were in the range of 0.01-0.1 micro gL(-1). The proposed procedure worked very well for real environmental water samples with microgram per liter level of the analytes, and good relative recoveries (91-102%) were obtained for the spiked sample solutions.

  12. Water equivalence of NIPAM based polymer gel dosimeters with enhanced sensitivity for x-ray CT

    Science.gov (United States)

    Gorjiara, Tina; Hill, Robin; Bosi, Stephen; Kuncic, Zdenka; Baldock, Clive

    2013-10-01

    Two new formulations of N-isopropylacrylamide (NIPAM) based three dimensional (3D) gel dosimeters have recently been developed with improved sensitivity to x-ray CT readout, one without any co-solvent and the other one with isopropanol co-solvent. The water equivalence of the NIPAM gel dosimeters was investigated using different methods to calculate their radiological properties including: density, electron density, number of electrons per grams, effective atomic number, photon interaction probabilities, mass attenuation and energy absorption coefficients, electron collisional, radiative and total mass stopping powers and electron mass scattering power. Monte Carlo modelling was also used to compare the dose response of these gel dosimeters with water for kilovoltage and megavoltage x-ray beams and for megavoltage electron beams. We found that the density and electron density of the co-solvent free gel dosimeter are more water equivalent with less than a 2.6% difference compared to a 5.7% difference for the isopropanol gel dosimeter. Both the co-solvent free and isopropanol solvent gel dosimeters have lower effective atomic numbers than water, differing by 2.2% and 6.5%, respectively. As a result, their photoelectric absorption interaction probabilities are up to 6% and 19% different from water, respectively. Compton scattering and pair production interaction probabilities of NIPAM gel with isopropanol differ by up to 10% from water while for the co-solvent free gel, the differences are 3%. Mass attenuation and energy absorption coefficients of the co-solvent free gel dosimeter and the isopropanol gel dosimeter are up to 7% and 19% lower than water, respectively. Collisional and total mass stopping powers of both gel dosimeters differ by less than 2% from those of water. The dose response of the co-solvent free gel dosimeter is water equivalent (with x-ray beams over the energy range 180 keV-18 MV, both gel dosimeters have less than 2% discrepancy with water. For

  13. Thermodynamics of the second-stage dissociation of 2-[N-(2-hydroxyethyl)-N-methylaminomethyl]-propenoic acid (HEMPA) in water at different ionic strength and different solvent mixtures

    International Nuclear Information System (INIS)

    Taha, Mohamed; Fazary, Ahmed E.

    2005-01-01

    The second stage dissociation constant pK 2 of 2-[N-(2-hydroxyethyl)-N-methylaminomethyl]-propenoic acid (HEMPA) has been determined in aqueous solution at different ionic strengths and different temperatures, using pH-metric technique. The thermodynamic quantities (ΔG 0 , ΔH 0 , and ΔS 0 ) have been studied and discussed. Evaluation of the effect of organic solvent of the medium on the dissociation processes have also been reported and discussed. The organic solvents used were methanol, dimethylformamide (DMF), dimethylsulfoxide (DMSO), acetone and dioxane. The pK 2 for the ionization in water +10, +20, +30, +40 and +50 wt% dioxane has been determined at five different temperatures from T = (288.15 to 308.15) K at intervals of 5 K. The thermodynamic quantities were calculated. The implications of the results with regard to specific (solute + solvent) interactions (particularly stabilization of zwitterionic species) are also discussed

  14. Stabilization and activation of alpha-chymotrypsin in water-organic solvent systems by complex formation with oligoamines.

    Science.gov (United States)

    Kudryashova, Elena V; Artemova, Tatiana M; Vinogradov, Alexei A; Gladilin, Alexander K; Mozhaev, Vadim V; Levashov, Andrey V

    2003-04-01

    Formation of enzyme-oligoamine complexes was suggested as an approach to obtain biocatalysts with enhanced resistance towards inactivation in water-organic media. Complex formation results in broadening (by 20-40% v/v ethanol) of the range of cosolvent concentrations where the enzyme retains its catalytic activity (stabilization effect). At moderate cosolvent concentrations (20-40% v/v) complex formation activates the enzyme (by 3-6 times). The magnitude of activation and stabilization effects increases with the number of possible electrostatic contacts between the protein surface and the molecules of oligoamines (OA). Circular dichroism spectra in the far-UV region show that complex formation stabilizes protein conformation and prevents aggregation in water-organic solvent mixtures. Two populations of the complexes with different thermodynamic stabilities were found in alpha-chymotrypsin (CT)-OA systems depending on the CT/OA ratio. The average dissociation constants and stoichiometries of both low- and high-affinity populations of the complexes were estimated. It appears that it is the low-affinity sites on the CT surface that are responsible for the activation effect.

  15. Study of the tributyl phosphate - 30% dodecane solvent

    International Nuclear Information System (INIS)

    Leroy, P.

    1967-01-01

    This study, originating mainly from a literature survey, gives the principal chemical and physical features of the tributyl-phosphate (TBP) agent diluted at 30 volumes per cent in dodecane. The mixture is a very commonly used extractant in nuclear fuel processing. In this paper, the main following points are reported: -) the components (TBP and diluents) -) the TBP-diluents systems (non-loaded), -) the TBP-diluents-water systems, -) TBP-diluents-water-nitric acid systems, and -) industrial solvents. (author) [fr

  16. Method to convert biomass to 5-(hydroxymethyl)-furfural (HMF) and furfural using lactones, furans, and pyrans as solvents

    Science.gov (United States)

    Dumesic, James A.; Ribeiro Gallo, Jean Marcel; Alonso, David

    2014-07-08

    Described is a process to produce hydroxymethyl furfural (HMF) from biomass-derived sugars. The process includes the steps of reacting a C5 and/or C6 sugar-containing reactant derived from biomass in a monophasic or biphasic reaction solution comprising water and a co-solvent. The co-solvent can be beta-, gamma-, and/or delta-lactones derived from biomass, tetrahydrofuran (THF) derived from biomass, and/or methyltetrahydrofuran (MTHF) derived from biomass. The reaction takes place in the presence of an acid catalyst and a dehydration catalyst for a time and under conditions such that at least a portion of glucose or fructose present in the reactant is converted to HMF.

  17. Kinetics of hydrogen peroxide decomposition by catalase: hydroxylic solvent effects.

    Science.gov (United States)

    Raducan, Adina; Cantemir, Anca Ruxandra; Puiu, Mihaela; Oancea, Dumitru

    2012-11-01

    The effect of water-alcohol (methanol, ethanol, propan-1-ol, propan-2-ol, ethane-1,2-diol and propane-1,2,3-triol) binary mixtures on the kinetics of hydrogen peroxide decomposition in the presence of bovine liver catalase is investigated. In all solvents, the activity of catalase is smaller than in water. The results are discussed on the basis of a simple kinetic model. The kinetic constants for product formation through enzyme-substrate complex decomposition and for inactivation of catalase are estimated. The organic solvents are characterized by several physical properties: dielectric constant (D), hydrophobicity (log P), concentration of hydroxyl groups ([OH]), polarizability (α), Kamlet-Taft parameter (β) and Kosower parameter (Z). The relationships between the initial rate, kinetic constants and medium properties are analyzed by linear and multiple linear regression.

  18. Alternative Solvents through Green Chemistry Project

    Science.gov (United States)

    Hintze, Paul E.; Quinn, Jacqueline

    2014-01-01

    Components in the aerospace industry must perform with accuracy and precision under extreme conditions, and surface contamination can be detrimental to the desired performance, especially in cases when the components come into contact with strong oxidizers such as liquid oxygen. Therefore, precision cleaning is an important part of a components preparation prior to utilization in aerospace applications. Current cleaning technologies employ a variety of cleaning agents, many of which are halogenated solvents that are either toxic or cause environmental damage. Thus, this project seeks to identify alternative precision cleaning solvents and technologies, including use of less harmful cleaning solvents, ultrasonic and megasonic agitation, low-pressure plasma cleaning techniques, and supercritical carbon dioxide extraction. Please review all data content found in the Public Data tab located at: https:techport.nasa.govview11697public

  19. Roll-to-roll processed polymer tandem solar cells partially processed from water

    DEFF Research Database (Denmark)

    Larsen-Olsen, Thue Trofod; Andersen, Thomas Rieks; Andreasen, Birgitta

    2012-01-01

    Large area polymer tandem solar cells completely processed using roll-to-roll (R2R) coating and printing techniques are demonstrated. A stable tandem structure was achieved by the use of orthogonal ink solvents for the coating of all layers, including both active layers. Processing solvents...... included water, alcohols and chlorobenzene. Open-circuit voltages close to the expected sum of sub cell voltages were achieved, while the overall efficiency of the tandem cells was found to be limited by the low yielding back cell, which was processed from water based ink. Many of the challenges associated...

  20. Exploring Solvent Shape and Function Using - and Isomer-Selective Vibrational Spectroscopy

    Science.gov (United States)

    Johnson, Mark

    2010-06-01

    We illustrate the new types of information than can be obtained through isomer-selective ``hole-burning'' spectroscopy carried out in the vibrational manifolds of Ar-tagged cluster ions. Three examples of increasing complexity will be presented where the changes in a solute ion are correlated with different morphologies of a surrounding solvent cage. In the first, we discuss the weak coupling limit where different hydration morphologies lead to small distortions of a covalent ion. We then introduce the more interesting case of the hydrated electron, where different shapes of the water network lead to dramatic changes in the extent of delocalization in the diffuse excess electron cloud. We then turn to the most complex case involving hydration of the nitrosonium ion, where different arrangements of the same number of water molecules span the range in behavior from simple solvation to actively causing a chemical reaction. The latter results are particularly interesting as they provide a microscopic, molecular-level picture of the ``solvent coordinate'' commonly used to describe solvent mediated processes.

  1. Solvent-assisted polymer micro-molding

    Institute of Scientific and Technical Information of China (English)

    HAN LuLu; ZHOU Jing; GONG Xiao; GAO ChangYou

    2009-01-01

    The micro-molding technology has played an important role in fabrication of polymer micro-patterns and development of functional devices.In such a process,suitable solvent can swell or dissolve the polymer films to decrease their glass transition temperature (Tg) and viscosity and thereby improve flowing ability.Consequently,it is easy to obtain the 2D and 3D patterns with high fidelity by the solvent-assisted micro-molding.Compared with the high temperature molding,this technology overcomes some shortcomings such as shrinking after cooling,degradation at high temperature,difficulty in processing some functional materials having high Tg,etc.It can be applied to making patterns not only on polymer monolayers but also on polyelectrolyte multilayers.Moreover,the compressioninduced patterns on the multilayers are chemically homogenous but physically heterogeneous.In this review,the controlling factors on the pattern quality are also discussed,including materials of the mold,solvent,pressure,temperature and pattern density.

  2. Gaussian-Based Smooth Dielectric Function: A Surface-Free Approach for Modeling Macromolecular Binding in Solvents

    Directory of Open Access Journals (Sweden)

    Arghya Chakravorty

    2018-03-01

    Full Text Available Conventional modeling techniques to model macromolecular solvation and its effect on binding in the framework of Poisson-Boltzmann based implicit solvent models make use of a geometrically defined surface to depict the separation of macromolecular interior (low dielectric constant from the solvent phase (high dielectric constant. Though this simplification saves time and computational resources without significantly compromising the accuracy of free energy calculations, it bypasses some of the key physio-chemical properties of the solute-solvent interface, e.g., the altered flexibility of water molecules and that of side chains at the interface, which results in dielectric properties different from both bulk water and macromolecular interior, respectively. Here we present a Gaussian-based smooth dielectric model, an inhomogeneous dielectric distribution model that mimics the effect of macromolecular flexibility and captures the altered properties of surface bound water molecules. Thus, the model delivers a smooth transition of dielectric properties from the macromolecular interior to the solvent phase, eliminating any unphysical surface separating the two phases. Using various examples of macromolecular binding, we demonstrate its utility and illustrate the comparison with the conventional 2-dielectric model. We also showcase some additional abilities of this model, viz. to account for the effect of electrolytes in the solution and to render the distribution profile of water across a lipid membrane.

  3. Improvement of solvents for chemical decontamination: nickel ferrites removal

    International Nuclear Information System (INIS)

    Figueroa, Carlos A.; Morando, Pedro J.; Blesa, Miguel A.

    1999-01-01

    Carboxylic acids are usually included in commercial solvents for the chemical cleaning and decontamination of metal surfaces from the oxide layers grown and/or deposited from high temperature water by corrosive process. In particular oxalic acid is included in second path of AP-Citrox method. However, in some cases, their use shows low efficiency. This fact is attributed to the special passivity of the mixed oxides as nickel ferrites. This work reports a kinetic study of dissolution of a synthetic nickel ferrite (NiFe 2 O 4 ) confronted with simple oxides (NiO and Fe 2 O 3 ) in mineral acids and oxalic acid. The dissolution factor and reaction rate were determined in several conditions (reactive concentrations, pH and added ferrous ions). Experimental data of dissolution (with and without Fe(II) added) show a congruent kinetic regime. Pure nickel oxide (NiO) is rather resistant to the attack by oxalic acid solutions, and ferrous ions do not accelerate dissolution. In fact, nickel oxide dissolves better by oxidative attack that takes advantage of the higher lability of Ni 3+ . It may be concluded that oxalic acid operates to dissolve iron, and the ensuing disruption of the solid framework accelerates the release of nickel. Our results point to use more reactive solvents in iron from mixed oxides and to the possibility of using one stage decontamination method. (author)

  4. Lipase mediated synthesis of rutin fatty ester: Study of its process parameters and solvent polarity.

    Science.gov (United States)

    Vaisali, C; Belur, Prasanna D; Regupathi, Iyyaswami

    2017-10-01

    Lipophilization of antioxidants is recognized as an effective strategy to enhance solubility and thus effectiveness in lipid based food. In this study, an effort was made to optimize rutin fatty ester synthesis in two different solvent systems to understand the influence of reaction system hydrophobicity on the optimum conditions using immobilised Candida antartica lipase. Under unoptimized conditions, 52.14% and 13.02% conversion was achieved in acetone and tert-butanol solvent systems, respectively. Among all the process parameters, water activity of the system was found to show highest influence on the conversion in each reaction system. In the presence of molecular sieves, the ester production increased to 62.9% in tert-butanol system, unlike acetone system. Under optimal conditions, conversion increased to 60.74% and 65.73% in acetone and tert-butanol system, respectively. This study shows, maintaining optimal water activity is crucial in reaction systems having polar solvents compared to more non-polar solvents. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. The Solvent Selection framework: solvents for organic synthesis, separation processes and ionic-organic synthesis

    DEFF Research Database (Denmark)

    Mitrofanov, Igor; Sansonetti, Sascha; Abildskov, Jens

    2012-01-01

    This paper presents a systematic integrated framework for solvent selection and solvent design. The framework is divided into several modules, which can tackle specific problems in various solvent-based applications. In particular, three modules corresponding to the following solvent selection pr...

  6. Water equivalence of NIPAM based polymer gel dosimeters with enhanced sensitivity for x-ray CT

    International Nuclear Information System (INIS)

    Gorjiara, Tina; Hill, Robin; Bosi, Stephen; Kuncic, Zdenka; Baldock, Clive

    2013-01-01

    Two new formulations of N-isopropylacrylamide (NIPAM) based three dimensional (3D) gel dosimeters have recently been developed with improved sensitivity to x-ray CT readout, one without any co-solvent and the other one with isopropanol co-solvent. The water equivalence of the NIPAM gel dosimeters was investigated using different methods to calculate their radiological properties including: density, electron density, number of electrons per grams, effective atomic number, photon interaction probabilities, mass attenuation and energy absorption coefficients, electron collisional, radiative and total mass stopping powers and electron mass scattering power. Monte Carlo modelling was also used to compare the dose response of these gel dosimeters with water for kilovoltage and megavoltage x-ray beams and for megavoltage electron beams. We found that the density and electron density of the co-solvent free gel dosimeter are more water equivalent with less than a 2.6% difference compared to a 5.7% difference for the isopropanol gel dosimeter. Both the co-solvent free and isopropanol solvent gel dosimeters have lower effective atomic numbers than water, differing by 2.2% and 6.5%, respectively. As a result, their photoelectric absorption interaction probabilities are up to 6% and 19% different from water, respectively. Compton scattering and pair production interaction probabilities of NIPAM gel with isopropanol differ by up to 10% from water while for the co-solvent free gel, the differences are 3%. Mass attenuation and energy absorption coefficients of the co-solvent free gel dosimeter and the isopropanol gel dosimeter are up to 7% and 19% lower than water, respectively. Collisional and total mass stopping powers of both gel dosimeters differ by less than 2% from those of water. The dose response of the co-solvent free gel dosimeter is water equivalent (with 100 keV, correction factor is required for the gels. • For MV electron, correction factor needed for the gels to

  7. Solvent effects in the synergistic solvent extraction of Co2+

    International Nuclear Information System (INIS)

    Kandil, A.T.; Ramadan, A.

    1979-01-01

    The extraction of Co 2+ from a 0.1M ionic strength aqueous phase (Na + , CH 3 COOH) of pH = 5.1 was studied using thenoyltrifluoroacetone, HTTA, in eight different solvents and HTTA + trioctylphosphine oxide, TOPO, in the same solvents. A comparison of the effect of solvent dielectric constant on the equilibrium constant shows a synergism as a result of the increased hydrophobic character imparted to the metal complex due to the formation of the TOPO adduct. (author)

  8. Microwave-assisted extraction and accelerated solvent extraction with ethyl acetate-cyclohexane before determination of organochlorines in fish tissue by gas chromatography with electron-capture detection.

    Science.gov (United States)

    Weichbrodt, M; Vetter, W; Luckas, B

    2000-01-01

    Focused open-vessel microwave-assisted extraction (FOV-MAE), closed-vessel microwave-assisted extraction (CV-MAE), and accelerated solvent extraction (ASE) were used for extraction before determination of organochlorine compounds (polychlorinated biphenyls, DDT, toxaphene, chlordane, hexachlorobenzene, hexachlorocyclohexanes, and dieldrin) in cod liver and fish fillets. Wet samples were extracted without the time-consuming step of lyophilization or other sample-drying procedures. Extractions were performed with the solvent mixture ethyl acetate-cyclohexane (1 + 1, v/v), which allowed direct use of gel-permeation chromatography without solvent exchange. For FOV-MAE, the solvent mixture removed water from the sample matrix via azeotropic distillation. The status of water removal was controlled during extraction by measuring the temperature of the distillate. After water removal, the temperature of the distillate increased and the solvent mixture became less polar. Only the pure extraction solvent allowed quantitative extraction of the organochlorine compounds. For CV-MAE, water could not be separated during the extraction. For this reason, the extraction procedure for wet fish tissue required 2 extraction steps: the first for manual removal of coextracted water, and the second for quantitative extraction of the organochlorine compounds with the pure solvent. Therefore, CV-MAE is less convenient for samples with high water content. For ASE, water in the sample was bound with Na2SO4. The reproducibility for each technique was very good (relative standard deviation was typically <10%); the slightly varying levels were attributed to deviations during sample cleanup and the generally low levels.

  9. MICROEMULSION OF MIXED CHLORINATED SOLVENTS USING FOOD GRADE (EDIBLE) SURFACTANTS

    Science.gov (United States)

    Ground water contamination frequently consists of mixed chlorinated solvents [e.g., tetrachloroethylene (PCE), trichloroethylene (TCE), and trans-1,2- dichloroethylene (DCE)]. In this research, mixtures of the food grade (edible) surfactants bis(2-ethylhexyl) sodium sulfosuccinat...

  10. Organic solvents impair life-traits and biomarkers in the New Zealand mudsnail Potamopyrgus antipodarum (Gray) at concentrations below OECD recommendations

    International Nuclear Information System (INIS)

    Lecomte, V.; Noury, P.; Tutundjian, R.; Buronfosse, T.; Garric, J.; Gust, M.

    2013-01-01

    Highlights: •Acetone (20 μl l −1 ) accelerates embryonic development in Potamopyrgus antipodarum. •Ethanol (20 μl l −1 ) decreases growth in juvenile mudsnails. •Acetone, ethanol, methanol and DMSO increase E2 levels in snails. •Carrier solvents impair gene expression. •DMSO is to be preferred. -- Abstract: Potamopyrgus antipodarum is a gastropod mollusk proposed for use in the development of reproduction tests within the Organization for Economic Cooperation and Development (OECD). Numerous chemicals, including endocrine disrupters, are relatively water-insoluble, and water-miscible solvents are currently used for testing them. OECD recommends a maximum concentration of 100 μl l −1 . As several studies highlighted effects of lower concentrations of solvents, this study assessed the effects of 20 μl l −1 acetone, ethanol, methanol and dimethylsulfoxide (DMSO) on juvenile and adult snails during 42 days. Ethanol decreased juvenile growth, while acetone increased the rate of embryonic development. All solvents increased estradiol-like levels in adult snails. DMSO only increased mRNA expression of vitellogenin-like gene, while acetone, ethanol and methanol decreased mRNA expression of three nuclear receptor (estrogen receptor-like, ecdysone-induced protein and chicken ovalbumin upstream promoter transcription factor) genes as well as of genes encoding proteins involved in genomic (prohibitin-2) and non-genomic (striatin) pathways of estrogens activity in vertebrates. This study highlights the confounding effects of low concentrations of solvents and recommends avoiding their use. Where solvent use is inevitable, their concentrations and type should be investigated for suitability for the measured endpoints prior to use in chemical testing strategies

  11. Organic solvents impair life-traits and biomarkers in the New Zealand mudsnail Potamopyrgus antipodarum (Gray) at concentrations below OECD recommendations

    Energy Technology Data Exchange (ETDEWEB)

    Lecomte, V.; Noury, P.; Tutundjian, R. [Irstea, UR MAEP, Laboratoire d’écotoxicologie, 5 rue de la Doua, CS70077, 69626 Villeurbanne Cedex (France); Buronfosse, T. [VetAgro-Sup, Campus vétérinaire, Endocrinology Laboratory, 69280 Marcy l’Etoile (France); Garric, J. [Irstea, UR MAEP, Laboratoire d’écotoxicologie, 5 rue de la Doua, CS70077, 69626 Villeurbanne Cedex (France); Gust, M., E-mail: marion.gust@irstea.fr [Irstea, UR MAEP, Laboratoire d’écotoxicologie, 5 rue de la Doua, CS70077, 69626 Villeurbanne Cedex (France)

    2013-09-15

    Highlights: •Acetone (20 μl l{sup −1}) accelerates embryonic development in Potamopyrgus antipodarum. •Ethanol (20 μl l{sup −1}) decreases growth in juvenile mudsnails. •Acetone, ethanol, methanol and DMSO increase E2 levels in snails. •Carrier solvents impair gene expression. •DMSO is to be preferred. -- Abstract: Potamopyrgus antipodarum is a gastropod mollusk proposed for use in the development of reproduction tests within the Organization for Economic Cooperation and Development (OECD). Numerous chemicals, including endocrine disrupters, are relatively water-insoluble, and water-miscible solvents are currently used for testing them. OECD recommends a maximum concentration of 100 μl l{sup −1}. As several studies highlighted effects of lower concentrations of solvents, this study assessed the effects of 20 μl l{sup −1} acetone, ethanol, methanol and dimethylsulfoxide (DMSO) on juvenile and adult snails during 42 days. Ethanol decreased juvenile growth, while acetone increased the rate of embryonic development. All solvents increased estradiol-like levels in adult snails. DMSO only increased mRNA expression of vitellogenin-like gene, while acetone, ethanol and methanol decreased mRNA expression of three nuclear receptor (estrogen receptor-like, ecdysone-induced protein and chicken ovalbumin upstream promoter transcription factor) genes as well as of genes encoding proteins involved in genomic (prohibitin-2) and non-genomic (striatin) pathways of estrogens activity in vertebrates. This study highlights the confounding effects of low concentrations of solvents and recommends avoiding their use. Where solvent use is inevitable, their concentrations and type should be investigated for suitability for the measured endpoints prior to use in chemical testing strategies.

  12. SOLVENT FIRE BY-PRODUCTS

    Energy Technology Data Exchange (ETDEWEB)

    Walker, D; Samuel Fink, S

    2006-05-22

    Southwest Research Institute (SwRI) conducted a burn test of the Caustic-Side Solvent Extraction (CSSX) solvent to determine the combustion products. The testing showed hydrogen fluoride gas is not a combustion product from a solvent fire when up to 70% of the solvent is consumed. The absence of HF in the combustion gases may reflect concentration of the modifier containing the fluoride groups in the unburned portion. SwRI reported results for other gases (CO, HCN, NOx, formaldehyde, and hydrocarbons). The results, with other supporting information, can be used for evaluating the consequences of a facility fire involving the CSSX solvent inventory.

  13. Microwave-Assisted Solvent-Free Synthesis of Zeolitic Imidazolate Framework-67

    Directory of Open Access Journals (Sweden)

    Heng Zhang

    2016-01-01

    Full Text Available A microporous metal-organic framework (MOF, cobalt-based zeolitic imidazolate framework-67 (ZIF-67, was synthesized by the combination of solvent-free hand-mill and microwave irradiation, without any organic solvent and within 30 minutes. The hand-milling process can mix the reactants well by the virtue of high moisture/water absorption capacity of reactants. In addition, the outstanding electromagnetic wave absorption capability of cobalt leads to efficient conversion to MOF structures before carbonization. The obtained ZIF-67 possesses high surface area and micropore volume.

  14. Electrochemistry of Simple Organometallic Models of Iron-Iron Hydrogenases in Organic Solvent and Water.

    Science.gov (United States)

    Gloaguen, Frederic

    2016-01-19

    Synthetic models of the active site of iron-iron hydrogenases are currently the subjects of numerous studies aimed at developing H2-production catalysts based on cheap and abundant materials. In this context, the present report offers an electrochemist's view of the catalysis of proton reduction by simple binuclear iron(I) thiolate complexes. Although these complexes probably do not follow a biocatalytic pathway, we analyze and discuss the interplay between the reduction potential and basicity and how these antagonist properties impact the mechanisms of proton-coupled electron transfer to the metal centers. This question is central to any consideration of the activity at the molecular level of hydrogenases and related enzymes. In a second part, special attention is paid to iron thiolate complexes holding rigid and unsaturated bridging ligands. The complexes that enjoy mild reduction potentials and stabilized reduced forms are promising iron-based catalysts for the photodriven evolution of H2 in organic solvents and, more importantly, in water.

  15. Process for producing fuel grade ethanol by continuous fermentation, solvent extraction and alcohol separation

    Science.gov (United States)

    Tedder, Daniel W.

    1985-05-14

    Alcohol substantially free of water is prepared by continuously fermenting a fermentable biomass feedstock in a fermentation unit, thereby forming an aqueous fermentation liquor containing alcohol and microorganisms. Continuously extracting a portion of alcohol from said fermentation liquor with an organic solvent system containing an extractant for said alcohol, thereby forming an alcohol-organic solvent extract phase and an aqueous raffinate. Said alcohol is separated from said alcohol-organic solvent phase. A raffinate comprising microorganisms and unextracted alcohol is returned to the fermentation unit.

  16. Method to produce biomass-derived compounds using a co-solvent system containing gamma-valerolactone

    Science.gov (United States)

    Dumesic, James A.; Motagamwala, Ali Hussain

    2017-06-27

    A method to produce an aqueous solution of carbohydrates containing C5- and/or C6-sugar-containing oligomers and/or C5- and/or C6-sugar monomers in which biomass or a biomass-derived reactant is reacted with a solvent system having an organic solvent, and organic co-solvent, and water, in the presence of an acid. The method produces the desired product, while a substantial portion of any lignin present in the reactant appears as a precipitate in the product mixture.

  17. Proceedings of ISEC 2008, International Solvent Extraction Conference - Solvent Extraction: Fundamentals to Industrial Applications

    International Nuclear Information System (INIS)

    Moyer, Bruce A.

    2008-01-01

    The North American industry has employed major solvent-extraction processes to support a wide range of separations including but not limited to chemical, metallurgical, nuclear, biochemical, pharmaceutical, and petroleum applications. The knowledge enabling these separations has been obtained through fundamental studies in academe, government and industry. The International Solvent Extraction Conferences have been and continue to be a major gathering of scientists, engineers, operators, and vendors from around the world, who present new findings since the last meeting, exchange ideas, make business contacts, and conduct collegial discussions. The ISEC 2008 program emphasizes fundamentals to industrial applications of solvent extraction, particularly how this broad spectrum of activities is interconnected and has led to the implementation of novel processes. The oral and poster sessions have been organized into seven topics: Fundamentals; Novel Reagents, Materials and Techniques; Nuclear Fuel Reprocessing; Hydrometallurgy and Metals Extraction; Analytical and Preparative Applications; Biotechnology, Pharmaceuticals, Life-Science Products, and Organic Products; and Process Chemistry and Engineering. Over 350 abstracts were received, resulting in more than 260 manuscripts published in these proceedings. Five outstanding plenary presentations have been identified, with five parallel sessions for oral presentations and posters. In recognition of the major role solvent extraction (SX) plays in the hydrometallurgical and nuclear industries, these proceedings begin with sections focusing on hydrometallurgy, process chemistry, and engineering. More fundamental topics follow, including sections on novel reagents, materials, and techniques, featuring novel applications in analytical and biotechnology areas. Despite the diversity of topics and ideas represented, however, the primary focus of the ISEC community continues to be metals extraction. Four papers from these

  18. Porous polymeric membranes with thermal and solvent resistance

    KAUST Repository

    Pulido, Bruno

    2017-05-30

    Polymeric membranes are highly advantageous over their ceramic counterparts in terms of the simplicity of the manufacturing process, cost and scalability. Their main disadvantages are low stability at temperatures above 200 °C, and in organic solvents. We report for the first time porous polymeric membranes manufactured from poly(oxindolebiphenylylene) (POXI), a polymer with thermal stability as high as 500 °C in oxidative conditions. The membranes were prepared by solution casting and phase inversion by immersion in water. The asymmetric porous morphology was characterized by scanning electronic microscopy. The pristine membranes are stable in alcohols, acetone, acetonitrile and hexane, as well as in aqueous solutions with pH between 0 and 14. The membrane stability was extended for application in other organic solvents by crosslinking, using various dibromides, and the efficiency of the different crosslinkers was evaluated by thermogravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS). POXI crosslinked membranes are stable up to 329 °C in oxidative conditions and showed organic solvent resistance in polar aprotic solvents with 99% rejection of Red Direct 80 in DMF at 70 °C. With this development, the application of polymeric membranes could be extended to high temperature and harsh environments, fields currently dominated by ceramic membranes.

  19. Phenolic Content and Antioxidant Activity of Hibiscus cannabinus L. Seed Extracts after Sequential Solvent Extraction

    Directory of Open Access Journals (Sweden)

    Shahid Iqbal

    2012-10-01

    Full Text Available A sequential solvent extraction scheme was employed for the extraction of antioxidant compounds from kenaf (Hibiscus cannabinus L. seeds. Yield of extracts varied widely among the solvents and was the highest for hexane extract (16.6% based on dry weight basis, while water extract exhibited the highest total phenolic content (18.78 mg GAE/g extract, total flavonoid content (2.49 mg RE/g extract, and antioxidant activities (p < 0.05. DPPH and hydroxyl radical scavenging, β-carotene bleaching, metal chelating activity, ferric thiocyanate and thiobarbituric acid reactive substances assays were employed to comprehensively assess the antioxidant potential of different solvent extracts prepared sequentially. Besides water, methanolic extract also exhibited high retardation towards the formation of hydroperoxides and thiobarbituric acid reactive substances in the total antioxidant activity tests (p < 0.05. As conclusion, water and methanol extracts of kenaf seed may potentially serve as new sources of antioxidants for food and nutraceutical applications.

  20. Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery.

    Science.gov (United States)

    Cappel, Daniel; Sherman, Woody; Beuming, Thijs

    2017-01-01

    The ability to accurately characterize the solvation properties (water locations and thermodynamics) of biomolecules is of great importance to drug discovery. While crystallography, NMR, and other experimental techniques can assist in determining the structure of water networks in proteins and protein-ligand complexes, most water molecules are not fully resolved and accurately placed. Furthermore, understanding the energetic effects of solvation and desolvation on binding requires an analysis of the thermodynamic properties of solvent involved in the interaction between ligands and proteins. WaterMap is a molecular dynamics-based computational method that uses statistical mechanics to describe the thermodynamic properties (entropy, enthalpy, and free energy) of water molecules at the surface of proteins. This method can be used to assess the solvent contributions to ligand binding affinity and to guide lead optimization. In this review, we provide a comprehensive summary of published uses of WaterMap, including applications to lead optimization, virtual screening, selectivity analysis, ligand pose prediction, and druggability assessment. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  1. Supercritical Carbon Dioxide and Its Potential as a Life-Sustaining Solvent in a Planetary Environment

    Directory of Open Access Journals (Sweden)

    Nediljko Budisa

    2014-08-01

    Full Text Available Supercritical fluids have different properties compared to regular fluids and could play a role as life-sustaining solvents on other worlds. Even on Earth, some bacterial species have been shown to be tolerant to supercritical fluids. The special properties of supercritical fluids, which include various types of selectivities (e.g., stereo-, regio-, and chemo-selectivity have recently been recognized in biotechnology and used to catalyze reactions that do not occur in water. One suitable example is enzymes when they are exposed to supercritical fluids such as supercritical carbon dioxide: enzymes become even more stable, because they are conformationally rigid in the dehydrated state. Furthermore, enzymes in anhydrous organic solvents exhibit a “molecular memory”, i.e., the capacity to “remember” a conformational or pH state from being exposed to a previous solvent. Planetary environments with supercritical fluids, particularly supercritical carbon dioxide, exist, even on Earth (below the ocean floor, on Venus, and likely on Super-Earth type exoplanets. These planetary environments may present a possible habitat for exotic life.

  2. Thermodynamics of the second-stage dissociation of 2-[N-(2-hydroxyethyl)-N-methylaminomethyl]-propenoic acid (HEMPA) in water at different ionic strength and different solvent mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Taha, Mohamed [Department of Chemistry, Faculty of Science, Cairo University, Beni-Suef Branch, Beni-Suef (Egypt)]. E-mail: mtaha978@yahoo.com; Fazary, Ahmed E. [Department of Chemistry, Faculty of Science, Cairo University, Beni-Suef Branch, Beni-Suef (Egypt)

    2005-01-01

    The second stage dissociation constant pK{sub 2} of 2-[N-(2-hydroxyethyl)-N-methylaminomethyl]-propenoic acid (HEMPA) has been determined in aqueous solution at different ionic strengths and different temperatures, using pH-metric technique. The thermodynamic quantities ({delta}G{sup 0}, {delta}H{sup 0}, and {delta}S{sup 0}) have been studied and discussed. Evaluation of the effect of organic solvent of the medium on the dissociation processes have also been reported and discussed. The organic solvents used were methanol, dimethylformamide (DMF), dimethylsulfoxide (DMSO), acetone and dioxane. The pK{sub 2} for the ionization in water +10, +20, +30, +40 and +50 wt% dioxane has been determined at five different temperatures from T = (288.15 to 308.15) K at intervals of 5 K. The thermodynamic quantities were calculated. The implications of the results with regard to specific (solute + solvent) interactions (particularly stabilization of zwitterionic species) are also discussed.

  3. Development of a method for environmentally friendly chemical peptide synthesis in water using water-dispersible amino acid nanoparticles

    Directory of Open Access Journals (Sweden)

    Fukumori Yoshinobu

    2011-08-01

    Full Text Available Abstract Due to the vast importance of peptides in biological processes, there is an escalating need for synthetic peptides to be used in a wide variety of applications. However, the consumption of organic solvent is extremely large in chemical peptide syntheses because of the multiple condensation steps in organic solvents. That is, the current synthesis method is not environmentally friendly. From the viewpoint of green sustainable chemistry, we focused on developing an organic solvent-free synthetic method using water, an environmentally friendly solvent. Here we described in-water synthesis technology using water-dispersible protected amino acids.

  4. Myoglobin solvent structure at different temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Daniels, B.V.; Korszun, Z.R. [Brookhaven National Laboratory, Upton, NY (United States); Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

    1994-12-31

    The structure of the solvent surrounding myoglobin crystals has been analyzed using neutron diffraction data, and the results indicate that the water around the protein is not disordered, but rather lies in well-defined hydration shells. We have analyzed the structure of the solvent surrounding the protein by collecting neutron diffraction data at four different temperatures, namely, 80, 130, 180, and 240K. Relative Wilson Statistics applied to low resolution data showed evidence of a phase transition in the region of 180K. A plot of the liquidity factor, B{sub sn}, versus distance from the protein surface begins with a high plateau near the surface of the protein and drops to two minima at distances from the protein surface of about 2.35{Angstrom} and 3.85{Angstrom}. Two distinct hydration shells are observed. Both hydration shells are observed to expand as the temperature is increased.

  5. Myoglobin solvent structure at different temperatures

    International Nuclear Information System (INIS)

    Daniels, B.V.; Korszun, Z.R.; Schoenborn, B.P.

    1994-01-01

    The structure of the solvent surrounding myoglobin crystals has been analyzed using neutron diffraction data, and the results indicate that the water around the protein is not disordered, but rather lies in well-defined hydration shells. We have analyzed the structure of the solvent surrounding the protein by collecting neutron diffraction data at four different temperatures, namely, 80, 130, 180, and 240K. Relative Wilson Statistics applied to low resolution data showed evidence of a phase transition in the region of 180K. A plot of the liquidity factor, B sn , versus distance from the protein surface begins with a high plateau near the surface of the protein and drops to two minima at distances from the protein surface of about 2.35 Angstrom and 3.85 Angstrom. Two distinct hydration shells are observed. Both hydration shells are observed to expand as the temperature is increased

  6. Deasphalting solvents

    International Nuclear Information System (INIS)

    Carrillo, J. A; Caceres, J; Vela, G; Bueno, H

    1996-01-01

    This paper describes how the deasphalted oil (DMO) or demetalized oil (DMO) quality (CCR, Ni, V end asphaltenes contents) changes with: DAO or DMO yield, solvent/feed ratio, type of vacuum reside (from paraffinic to blends with vis breaking bottoms), extraction temperature and extraction solvent (propane, propylene, n-butane and I butane)

  7. Lid opening and conformational stability of T1 Lipase is mediated by increasing chain length polar solvents

    Directory of Open Access Journals (Sweden)

    Jonathan Maiangwa

    2017-05-01

    Full Text Available The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol and water mixture systems to a concentration of 50%. On the basis of the MD results, the structural deviations of the backbone atoms elucidated the dynamic effects of water/organic solvent mixtures on the equilibrium state of the protein simulations in decreasing solvent polarity. The results show that the solvent mixture gives rise to deviations in enzyme structure from the native one simulated in water. The drop in the flexibility in H2O, MtOH, EtOH and PrOH simulation mixtures shows that greater motions of residues were influenced in BtOH and PtOH simulation mixtures. Comparing the root mean square fluctuations value with the accessible solvent area (SASA for every residue showed an almost correspondingly high SASA value of residues to high flexibility and low SASA value to low flexibility. The study further revealed that the organic solvents influenced the formation of more hydrogen bonds in MtOH, EtOH and PrOH and thus, it is assumed that increased intraprotein hydrogen bonding is ultimately correlated to the stability of the protein. However, the solvent accessibility analysis showed that in all solvent systems, hydrophobic residues were exposed and polar residues tended to be buried away from the solvent. Distance variation of the tetrahedral intermediate packing of the active pocket was not conserved in organic solvent

  8. Prototype solar heating and cooling systems including potable hot water

    Science.gov (United States)

    1978-01-01

    Progress is reviewed in the development, delivery, and support of two prototype solar heating and cooling systems including potable hot water. The system consisted of the following subsystems: collector, auxiliary heating, potable hot water, storage, control, transport, and government-furnished site data acquisition.

  9. Preferential solvation of ions in mixed solvents. 6: Univalent anions in aqueous organic solvents according to the inverse Kirkwood-Buff integral (IKBI) approach

    International Nuclear Information System (INIS)

    Marcus, Yizhak

    2007-01-01

    The inverse Kirkwood-Buff integral (IKBI) approach is applied to the preferential solvation of F - , Cl - , Br - , I - , and ClO 4 - in aqueous mixtures of the co-solvents (S) methanol (MeOH), ethanol (EtOH), t-butanol (t-BuOH), 1,2-ethanediol (EG), glycerol (Gly), acetone (Me 2 CO), acetonitrile (MeCN), formamide (FA), N,N-dimethylformamide (DMF), N,N,N',N',N'',N''-hexamethyl phosphoric triamide (HMPT), and dimethylsulfoxide (DMSO), as far as the relevant data exist in the literature. Fluoride anions are selectively solvated by the water up to large mole fractions (x S ≥ 0.4) of S = EtOH, t-BuOH, Me 2 CO, MeCN, and DMF, and up to lower contents (x S ∼ 0.1) of MeOH, EG, FA, and DMSO. The other anions are preferentially solvated by water to diminishing extent as their sizes become larger, and the largest ones show some preference for S in water-rich mixtures of MeOH and FA, whereas in aqueous Gly even chloride is preferentially solvated by the Gly. The competition between the co-solvent and the anion for the hydrogen bonds that water molecules donate is the main cause for the observed preferential solvation behaviour

  10. Water-Protein Interactions: The Secret of Protein Dynamics

    Directory of Open Access Journals (Sweden)

    Silvia Martini

    2013-01-01

    Full Text Available Water-protein interactions help to maintain flexible conformation conditions which are required for multifunctional protein recognition processes. The intimate relationship between the protein surface and hydration water can be analyzed by studying experimental water properties measured in protein systems in solution. In particular, proteins in solution modify the structure and the dynamics of the bulk water at the solute-solvent interface. The ordering effects of proteins on hydration water are extended for several angstroms. In this paper we propose a method for analyzing the dynamical properties of the water molecules present in the hydration shells of proteins. The approach is based on the analysis of the effects of protein-solvent interactions on water protons NMR relaxation parameters. NMR relaxation parameters, especially the nonselective (R1NS and selective (R1SE spin-lattice relaxation rates of water protons, are useful for investigating the solvent dynamics at the macromolecule-solvent interfaces as well as the perturbation effects caused by the water-macromolecule interactions on the solvent dynamical properties. In this paper we demonstrate that Nuclear Magnetic Resonance Spectroscopy can be used to determine the dynamical contributions of proteins to the water molecules belonging to their hydration shells.

  11. The effect of various solvents on the back channel of solution-processed In-Ga-Zn-O thin-film transistors intended for biosensor applications

    International Nuclear Information System (INIS)

    Kim, Si Joon; Jung, Joohye; Yoon, Doo Hyun; Kim, Hyun Jae

    2013-01-01

    This study investigated the effects of exposing solution-processed In-Ga-Zn-O (IGZO) thin-film transistors (TFTs), intended for biosensor applications, to various solvents. Various solvents, such as the nonpolar solvent chlorobenzene and the polar solvents ethanol and deionized (DI) water, were dropped and adsorbed on exposed IGZO channel surfaces. All IGZO TFT devices exhibited a negative threshold voltage shift and a sub-threshold swing degradation, without an accompanying degradation in field-effect mobility. These variations depended on the dielectric constant of the solvents; with the exception of the IGZO TFT device exposed to DI water, they all gradually returned to their initial states.

  12. Heavy-oil recovery in naturally fractured reservoirs with varying wettability by steam solvent co-injection

    Energy Technology Data Exchange (ETDEWEB)

    Al Bahlani, A. [Alberta Univ., Edmonton, AB (Canada); Babadagli, T. [Society of Petroleum Engineers, Canadian Section, Calgary, AB (Canada)]|[Alberta Univ., Edmonton, AB (Canada)

    2008-10-15

    Steam injection may not be an efficient oil recovery process in certain circumstances, such as in deep reservoirs, where steam injection may be ineffective because of hot-water flooding due to excessive heat loss. Steam injection may also be ineffective in oil-wet fractured carbonates, where steam channels through fracture zones without effectively sweeping the matrix oil. Steam flooding is one of the many solutions for heavy oil recovery in unconsolidated sandstones that is in commercial production. However, heavy-oil fractured carbonates are more challenging, where the recovery is generally limited only to matrix oil drainage gravity due to unfavorable wettability or thermal expansion if heat is introduced during the process. This paper proposed a new approach to improve steam/hot-water injection and efficiency for heavy-oil fractured carbonate reservoirs. The paper provided background information on oil recovery from fractured carbonates and provided a statement of the problem. Three phases were described, including steam/hot-waterflooding phase (spontaneous imbibition); miscible flooding phase (diffusion); and steam/hot-waterflooding phase (spontaneous imbibition or solvent retention). The paper also discussed core preparation and saturation procedures. It was concluded that efficient oil recovery is possible using alternate injection of steam/hot water and solvent. 43 refs., 1 tab., 13 figs.

  13. Organic solvents improve hydrocarbon desorption and biodegradation in highly contaminated weathered soils

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Rivero, M. [Tecnologico de Estudios Superiores de Ecatepec, Mexico City (Mexico); Saucedo-Casteneda, G.; Gutierrez-Rojas, M. [Autonoma Metropolitan Univ., Mexico City (Mexico). Dept. of Biotechnology

    2007-07-15

    A toluene-based microbial slurry phase system was used to remediate hydrocarbons (HC) in highly contaminated soil samples collected from a site next to a working refinery in Mexico. Initial HC concentrations of the samples were 237.2 {+-} 16,6 g kg{sup -1} in dry soil. The microbial consortium consisted of 10 different strains in a mineral solution. Non-polar solvents used in the phase system included hexane, benzene, and toluene. Polar solvents included n-butanol, acetone, and methanol. The bioavailability of the HCs was increased using both polar and nonpolar solvents in order to promote desorption from the soil and to enhance overall HC biodegradation. HC desorption was analyzed in an abiotic system. Respiration and residual HCs were examined after a period of 30 days in order to compare the effects of the 2 solvents. The biodegradation extracts were then fractionated in a silica gel column to determine if the solvents actually enhanced the biodegradation of specific HC fractions. The study showed that induced dipole interactions forces resulted when nonpolar molecules were dissolved into a nonpolar solvent. Results for desorption and solubility varied among the 6 solvents. Higher dielectric constants resulted in higher solubility and desorption of HCs for nonpolar solvents, while the opposite effect was observed for polar solvents. It was concluded that toluene produced better biodegradation results than any of the milder solvents. 34 refs., 4 tabs., 1 fig.

  14. Synthesis of (E-2-Styrylchromones and Flavones by Base-Catalyzed Cyclodehydration of the Appropriate β-Diketones Using Water as Solvent

    Directory of Open Access Journals (Sweden)

    Joana Pinto

    2015-06-01

    Full Text Available A low cost, safe, clean and environmentally benign base-catalyzed cyclodehydration of appropriate β-diketones affording (E-2-styrylchromones and flavones in good yields is disclosed. Water was used as solvent and the reactions were heated using classical and microwave heating methods, under open and closed vessel conditions. β-Diketones having electron-donating and withdrawing substituents were used to evaluate the reaction scope. The reaction products were isolated in high purity by simple filtration and recrystallization from ethanol, when using 800 mg of the starting diketone under classical reflux heating conditions.

  15. Statistical and computer analysis for the solvent effect on the elctronis adsorption spectra of monoethanolamine complexes

    International Nuclear Information System (INIS)

    Masoud, M.S.; Motaweh, H.A.; Ali, A.E.

    1999-01-01

    Full text.the electronic absorption spectra of the octahedral complexes containing monoethanolamine were recorded in different solvents (dioxine, chlororm, ethanol, dimethylformamide, dimethylsulfoxide and water). The data analyzed based on multiple linear regression technique using the equation: ya (a is the regression intercept) are various empirical solvent polarytiparameters; constants are calculated using micro statistic program on pc computer. The solvent spectral data of the complexes are compared to that of nugot, the solvent assists the spectral data to be red shifts. In case of Mn (MEA) CL complex, numerous bands are appeared in presence of CHCI DMF and DMSO solvents probably due to the numerous oxidation states. The solvent parameters: E (solvent-solute hydrogen bond and dipolar interaction); (dipolar interaction related to the dielectric constant); M (solute permanent dipole-solvent induced ipole) and N (solute permanent dipole-solvent permanent dipole) are correlated with the structure of the complexes, in hydrogen bonding solvents (Band in case of complexes as the dielectric constant increases, blue shift occurs in due to conjugation with high stability, the data in DMF and DMSO solvents are nearly the same probably due to their similarity

  16. Effect of spray-drying with organic solvents on the encapsulation, release and stability of fish oil.

    Science.gov (United States)

    Encina, Cristian; Márquez-Ruiz, Gloria; Holgado, Francisca; Giménez, Begoña; Vergara, Cristina; Robert, Paz

    2018-10-15

    Fish-oil (FO) was encapsulated with hydroxypropylcelullose (HPC) by conventional spray-drying with water (FO-water) and solvent spray-drying with ethanol (FO-EtOH), methanol (FO-MeOH) and acetone (FO-Acet) in order to study the effect of the solvent on the encapsulation efficiency (EE), microparticle properties and stability of FO during storage at 40 °C. Results showed that FO-Acet presented the highest EE of FO (92.0%), followed by FO-EtOH (80.4%), FO-MeOH (75.0%) and FO-water (71.1%). A decrease of the dielectric constant increased the EE of FO, promoting triglyceride-polymer interactions instead of oil-in-water emulsion retention. FO release profile in aqueous model was similar for all FO-microparticles, releasing only the surface FO, according to Higuchi model. Oxidative stability of FO significantly improved by spray-drying with MeOH, both in surface and encapsulated oil fractions. In conclusion, encapsulation of FO by solvent spray-drying can be proposed as an alternative technology for encapsulation of hydrophobic molecules. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. Role of solvent-mediated carbodiimide cross-linking in fabrication of electrospun gelatin nanofibrous membranes as ophthalmic biomaterials

    International Nuclear Information System (INIS)

    Chou, Shih-Feng; Luo, Li-Jyuan; Lai, Jui-Yang; Ma, David Hui-Kang

    2017-01-01

    Due to their ability to mimic the structure of extracellular matrix, electrospun gelatin nanofibers are promising cell scaffolding materials for tissue engineering applications. However, the hydrophilic gelatin molecules usually need stabilization before use in aqueous physiological environment. Considering that biomaterials cross-linked via film immersion technique may have a more homogeneous cross-linked structure than vapor phase cross-linking, this work aims to investigate the chemical modification of electrospun gelatin nanofibrous membranes by liquid phase carbodiimide in the presence of ethanol/water co-solvents with varying ethanol concentrations ranging from 80 to 99.5 vol%. The results of characterization showed that increasing water content in the binary reaction solvent system increases the extent of cross-linking of gelatin nanofibers, but simultaneously promotes the effect of biopolymer swelling and distortion in fiber mat structure. As compared to non-cross-linked counterparts, carbodiimide treated gelatin nanofibrous mats exhibited better thermal and biological stability where the shrinkage temperature and resistance to enzymatic degradation varied in response to ethanol/water solvent composition-mediated generation of cross-links. Irrespective of their cross-linking density, all studied membrane samples did not induce any responses in ocular epithelial cell cultures derived from cornea, lens, and retina. Unlike many other cross-linking agents and/or methods (e.g., excessive vapor phase cross-linking) that may pose a risk of toxicity, our study demonstrated that these nanofibrous materials are well tolerated by anterior segment tissues. These findings also indicate the safety of using ethanol/water co-solvents for chemical cross-linking of gelatin to engineer nanofibrous materials with negligible biological effects. In summary, the present results suggest the importance of solvent-mediated carbodiimide cross-linking in modulating structure

  18. Role of solvent-mediated carbodiimide cross-linking in fabrication of electrospun gelatin nanofibrous membranes as ophthalmic biomaterials

    Energy Technology Data Exchange (ETDEWEB)

    Chou, Shih-Feng [Department of Mechanical Engineering, University of Texas at Tyler, Tyler, TX 75799 (United States); Luo, Li-Jyuan [Department of Chemical and Materials Engineering, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Lai, Jui-Yang, E-mail: jylai@mail.cgu.edu.tw [Institute of Biochemical and Biomedical Engineering, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Biomedical Engineering Research Center, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Center for Tissue Engineering, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Ophthalmology, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Materials Engineering, Ming Chi University of Technology, New Taipei City 24301, Taiwan, ROC (China); Ma, David Hui-Kang [Center for Tissue Engineering, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Ophthalmology, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Chinese Medicine, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China)

    2017-02-01

    Due to their ability to mimic the structure of extracellular matrix, electrospun gelatin nanofibers are promising cell scaffolding materials for tissue engineering applications. However, the hydrophilic gelatin molecules usually need stabilization before use in aqueous physiological environment. Considering that biomaterials cross-linked via film immersion technique may have a more homogeneous cross-linked structure than vapor phase cross-linking, this work aims to investigate the chemical modification of electrospun gelatin nanofibrous membranes by liquid phase carbodiimide in the presence of ethanol/water co-solvents with varying ethanol concentrations ranging from 80 to 99.5 vol%. The results of characterization showed that increasing water content in the binary reaction solvent system increases the extent of cross-linking of gelatin nanofibers, but simultaneously promotes the effect of biopolymer swelling and distortion in fiber mat structure. As compared to non-cross-linked counterparts, carbodiimide treated gelatin nanofibrous mats exhibited better thermal and biological stability where the shrinkage temperature and resistance to enzymatic degradation varied in response to ethanol/water solvent composition-mediated generation of cross-links. Irrespective of their cross-linking density, all studied membrane samples did not induce any responses in ocular epithelial cell cultures derived from cornea, lens, and retina. Unlike many other cross-linking agents and/or methods (e.g., excessive vapor phase cross-linking) that may pose a risk of toxicity, our study demonstrated that these nanofibrous materials are well tolerated by anterior segment tissues. These findings also indicate the safety of using ethanol/water co-solvents for chemical cross-linking of gelatin to engineer nanofibrous materials with negligible biological effects. In summary, the present results suggest the importance of solvent-mediated carbodiimide cross-linking in modulating structure

  19. Impacts by point and diffuse micropollutant sources on the stream water quality at catchment scale

    DEFF Research Database (Denmark)

    Petersen, Mette Fjendbo; Eriksson, Eva; Binning, Philip John

    2012-01-01

    the stream and analyzed for general water quality parameters, inorganic constituents, pesticides, sulfonamides, chlorinated solvents, BTEXs, and paracetamol and ibuprofen. The latter two groups were not detected. The general water quality showed typical conditions for a stream in western Jutland. Minor...... at the pharmaceutical factory site, the drainage ditch and the waste deposits is similar in composition containing among others sulfonamides and chlorinated solvents (including vinyl chloride). Vinyl chloride concentrations surpassed Danish stream water quality criteria with a factor 10. The largest chemical impact...

  20. PCB extraction from ORNL tank WC-14 using a unique solvent

    International Nuclear Information System (INIS)

    Bloom, G.A.; Lucero, A.J.; Koran, L.J.; Turner, E.N.

    1995-09-01

    This report summarizes the development work of the Engineering Development Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) for an organic extraction method for removing polychlorinated biphenyls (PCBs) from tank WC-14. Tank WC-14 is part of the ORNL liquid low-level radioactive tank waste system and does not meet new secondary containment and leak detection regulations. These regulations require the tank to be taken out of service, and remediated before tank removal. To remediate the tank, the PCBs must be removed; the tank contents can then be transferred to the Melton Valley Storage Tanks before final disposal. The solvent being used for the PCB extraction experiments is triethylamine, an aliphatic amine that is soluble in water below 60 degrees F but insoluble in water above 90 degrees F. This property will allow the extraction to be carried out under fully miscible conditions within the tank; then, after tank conditions have been changed, the solvent will not be miscible with water and phase separation will occur. Phase separation between sludge, water, and solvent will allow solvent (loaded with PCBs) to be removed from the tank for disposal. After removing the PCBs from the sludge and removing the sludge from the tank, administrative control of the tank can be transferred to ORNL's Environmental Restoration Program, where priorities will be set for tank removal. Experiments with WC-14 sludge show that greater than 90% extraction efficiencies can be achieved with one extraction stage and that PCB concentration in the sludge can be reduced to below 2 ppm in three extractions. It is anticipated that three extractions will be necessary to reduce the PCB concentration to below 2 ppm during field applications. The experiments conducted with tank WC-14 sludge transferred less than 0.03% of the original alpha contamination and less than 0.002% of the original beta contamination

  1. The Safe and Efficient Evaporation of a Solvent from Solution

    Science.gov (United States)

    Mahon, Andrew R.

    1997-02-01

    The process of evaporating a solvent from a solution can cause problems for many students. By using a water-vacuum aspirator, backflashes of water can flood the sample tube and be detrimental to the experiment. This type of apparatus can also cause problems by drawing the solution it is evaporating back into the vacuum hose, causing the student to lose part or all of the products of their experiment. Macroscale and Microscale Organic Experiments, 2nd edition (1), suggested two techniques to dissolve solvents from a mixture. It suggested blowing a stream of air over the solution from a Pasteur pipet, or attaching a Pasteur pipet to an aspirator and drawing air over the surface of the liquid. Again, the danger of blowing air over the solution leaves the risk of splattering the solution, and drawing air over the surface of the liquid as described further endangers the products of the experiment through the risk of sucking the products up into the pipet aspirator. In an effort to eliminate these problems, a new technique has been developed. By inverting an ordinary 200-mL vacuum flask and pulling a steady current of air from the vacuum apparatus through it, any type of small container can be placed under it, allowing the solvent to be evaporated in a steady, mistake-free manner . By evaporating the solvent from the container that the products will be submitted in, no sample is lost through the process of transferring it from a vacuum flask or beaker to the final container.

  2. Solvent induced fluorescence enhancement of graphene oxide studied by ultrafast spectroscopy

    Science.gov (United States)

    Zhao, Litao; Chen, Jinquan; He, Xiaoxiao; Yu, Xiantong; Yan, Shujun; Zhang, Sanjun; Pan, Haifeng; Xu, Jianhua

    2018-05-01

    Femtosecond transient absorption (TA) spectroscopy combined with picosecond time resolved fluorescence (TRF) were used to reveal the fluorescence kinetics of graphene oxide (GO) in water, ethanol and water-ethanol mixtures. Size-independent fluorescence of GO were observed in water, and pH-dependent fluorescence spectra could be fitted well by a triple emission relaxation with peaks around 440 nm, 500 nm, and 590 nm respectively. The results indicate that polycyclic aromatic hydrocarbons (PAHs) linked by oxygen-containing functional groups dominate GO's fluorescence emission. GO's fluorescence quantum yield was measured to be 2.8% in ethanol but 1.2% in water. The three decay components fluorescence decay, as well as the transient absorption dynamics with an offset, confirmed this solvent induced fluorescence enhancement. GO's Raman spectral signals showed that GO in ethanol has a smaller average size of PAHs than that of GO in water. Therefore, besides other enhancement effects reported in literatures, we proposed that solvents could also change the size of PAHs, resulting in a photoluminescence enhancement. Our experimental data demonstrates that GO's quantum yield could be up to 2.8% in water and 8.4% in ethanol and this observation may help ones to improve GO's photoluminescence efficiency as well as its applications in solution.

  3. Organic solvent topical report

    International Nuclear Information System (INIS)

    Cowley, W.L.

    1998-01-01

    This report is the technical basis for the accident and consequence analyses used in the Hanford Tank Farms Basis for Interim Operation. The report also contains the scientific and engineering information and reference material needed to understand the organic solvent safety issue. This report includes comments received from the Chemical Reactions Subcommittee of the Tank Advisory Panel

  4. Organic solvent topical report

    Energy Technology Data Exchange (ETDEWEB)

    Cowley, W.L.

    1998-04-30

    This report is the technical basis for the accident and consequence analyses used in the Hanford Tank Farms Basis for Interim Operation. The report also contains the scientific and engineering information and reference material needed to understand the organic solvent safety issue. This report includes comments received from the Chemical Reactions Subcommittee of the Tank Advisory Panel.

  5. High-sensitivity green resist material with organic solvent-free spin-coating and tetramethylammonium hydroxide-free water-developable processes for EB and EUV lithography

    Science.gov (United States)

    Takei, Satoshi; Hanabata, Makoto; Oshima, Akihiro; Kashiwakura, Miki; Kozawa, Takahiro; Tagawa, Seiichi

    2015-03-01

    We investigated the eco-friendly electron beam (EB) and extreme-ultraviolet (EUV) lithography using a high-sensitive negative type of green resist material derived from biomass to take advantage of organic solvent-free water spin-coating and tetramethylammonium hydroxide(TMAH)-free water-developable techniques. A water developable, non-chemically amplified, high sensitive, and negative tone resist material in EB lithography was developed for environmental affair, safety, easiness of handling, and health of the working people, instead of the common developable process of TMAH. The material design concept to use the water-soluble resist material with acceptable properties such as pillar patterns with less than 100 nm in high EB sensitivity of 10 μC/cm2 and etch selectivity with a silicon-based middle layer in CF4 plasma treatment was demonstrated for EB and EUV lithography.

  6. Organic solvents from sugar cane molasses

    Energy Technology Data Exchange (ETDEWEB)

    Oeser, H

    1970-01-01

    The production of organic solvents by fermentation of low priced cane molasses is discussed. Processes described and illustrated in detail include the production of acetone, butanol, ethanol, acetic acid, ethyl acetate and butyl acetate.

  7. Application of acetone acetals as water scavengers and derivatization agents prior to the gas chromatographic analysis of polar residual solvents in aqueous samples.

    Science.gov (United States)

    van Boxtel, Niels; Wolfs, Kris; Van Schepdael, Ann; Adams, Erwin

    2015-12-18

    The sensitivity of gas chromatography (GC) combined with the full evaporation technique (FET) for the analysis of aqueous samples is limited due to the maximum tolerable sample volume in a headspace vial. Using an acetone acetal as water scavenger prior to FET-GC analysis proved to be a useful and versatile tool for the analysis of high boiling analytes in aqueous samples. 2,2-Dimethoxypropane (DMP) was used in this case resulting in methanol and acetone as reaction products with water. These solvents are relatively volatile and were easily removed by evaporation enabling sample enrichment leading to 10-fold improvement in sensitivity compared to the standard 10μL FET sample volumes for a selection of typical high boiling polar residual solvents in water. This could be improved even further if more sample is used. The method was applied for the determination of residual NMP in an aqueous solution of a cefotaxime analogue and proved to be considerably better than conventional static headspace (sHS) and the standard FET approach. The methodology was also applied to determine trace amounts of ethylene glycol (EG) in aqueous samples like contact lens fluids, where scavenging of the water would avoid laborious extraction prior to derivatization. During this experiment it was revealed that DMP reacts quantitatively with EG to form 2,2-dimethyl-1,3-dioxolane (2,2-DD) under the proposed reaction conditions. The relatively high volatility (bp 93°C) of 2,2-DD makes it possible to perform analysis of EG using the sHS methodology making additional derivatization reactions superfluous. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Thermodynamically based solvent design for enzymatic saccharide acylation with hydroxycinnamic acids in non-conventional media

    DEFF Research Database (Denmark)

    Zeuner, Birgitte; Kontogeorgis, Georgios; Riisager, Anders

    2012-01-01

    as well as other enzymatic hydroxycinnamate acylations in ionic liquid systems. The choice of solvent system is highly decisive for enzyme stability, selectivity, and reaction yields in these synthesis reactions. To increase the understanding of the reaction environment and to facilitate solvent screening......-free microemulsions of a hydrocarbon, a polar alcohol, and water are interesting solvent systems because they accommodate different substrate and product solubilities and maintain enzyme stability. Ionic liquids may provide advantages as solvents in terms of increased substrate and product solubility, higher...... of their amphiphilicity and antioxidative potential. Synthetic reactions using mono- or disaccharides as one of the substrates may moreover direct new routes for biomass upgrading in the biorefinery. The paper reviews the available data for enzymatic hydroxycinnamate saccharide ester synthesis in organic solvent systems...

  9. Solvent Effects on Protein Folding/Unfolding

    Science.gov (United States)

    García, A. E.; Hillson, N.; Onuchic, J. N.

    Pressure effects on the hydrophobic potential of mean force led Hummer et al. to postulate a model for pressure denaturation of proteins in which denaturation occurs by means of water penetration into the protein interior, rather than by exposing the protein hydrophobic core to the solvent --- commonly used to describe temperature denaturation. We study the effects of pressure in protein folding/unfolding kinetics in an off-lattice minimalist model of a protein in which pressure effects have been incorporated by means of the pair-wise potential of mean force of hydrophobic groups in water. We show that pressure slows down the kinetics of folding by decreasing the reconfigurational diffusion coefficient and moves the location of the folding transition state.

  10. PHYTOREMEDIATION POTENTIAL OF A CHLORINATED SOLVENTS PLUME IN CENTRAL FLORIDA

    Science.gov (United States)

    The potential for phytoremediation of a shallow chlorinated solvent plume was assessed by application of ground water flow and evapotranspiration (ET) models for a site in Orlando, Florida. The focus of the work was on the hydrologic and hydraulic factors that influence phytoreme...

  11. Dynamic Behaviors of Solvent Molecules Restricted in Poly (Acryl Amide Gels Analyzed by Dielectric and Diffusion NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Hironobu Saito

    2018-06-01

    Full Text Available Dynamics of solvent molecules restricted in poly (acryl amide gels immersed in solvent mixtures of acetone–, 1,4-dioxane–, and dimethyl sulfoxide–water were analyzed by the time domain reflectometry method of dielectric spectroscopy and the pulse field gradient method of nuclear magnetic resonance. Restrictions of dynamic behaviors of solvent molecules were evaluated from relaxation parameters such as the relaxation time, its distribution parameter, and the relaxation strength obtained by dielectric measurements, and similar behaviors with polymer concentration dependences for the solutions were obtained except for the high polymer concentration in collapsed gels. Scaling analyses for the relaxation time and diffusion coefficient respectively normalized by those for bulk solvent suggested that the scaling exponent determined from the scaling variable defined as a ratio of the size of solvent molecule to mesh size of polymer networks were three and unity, respectively, except for collapsed gels. The difference in these components reflects characteristic molecular interactions in the rotational and translational diffusions, and offered a physical picture of the restriction of solvent dynamics. A universal treatment of slow dynamics due to the restriction from polymer chains suggests a new methodology of characterization of water structures.

  12. Solvent recyclability in a multistep direct liquefaction process

    Energy Technology Data Exchange (ETDEWEB)

    Hetland, M.D.; Rindt, J.R. [Univ. of North Dakota, Grand Forks, ND (United States)

    1995-12-31

    Direct liquefaction research at the Energy & Environmental Research Center (EERC) has, for a number of years, concentrated on developing a direct liquefaction process specifically for low-rank coals (LRCs) through the use of hydrogen-donating solvents and solvents similar to coal-derived liquids, the water/gas shift reaction, and lower-severity reaction conditions. The underlying assumption of all of the research was that advantage could be taken of the reactivity and specific qualities of LRCs to produce a tetrahydrofuran (THF)-soluble material that might be easier to upgrade than the soluble residuum produced during direct liquefaction of high-rank coals. A multistep approach was taken to produce the THF-soluble material, consisting of (1) preconversion treatment to prepare the coal for solubilization, (2) solubilization of the coal in the solvent, and (3) polishing to complete solubilization of the remaining material. The product of these three steps can then be upgraded during a traditional hydrotreatment step. The results of the EERC`s research indicated that additional studies to develop this process more fully were justified. Two areas were targeted for further research: (1) determination of the recyclability of the solvent used during solubilization and (2) determination of the minimum severity required for hydrotreatment of the liquid product. The current project was funded to investigate these two areas.

  13. The solvent effects on dimethyl phthalate investigated by FTIR characterization, solvent parameter correlation and DFT computation

    Science.gov (United States)

    Chen, Yi; Zhang, Hui; Zhou, Wenzhao; Deng, Chao; Liao, Jian

    2018-06-01

    This study set out with the aim of investigating the solvent effects on dimethyl phthalate (DMP) using FTIR characterization, solvent parameter correlation and DFT calculation. DMP exposed to 17 organic solvents manifested varying shift in the carbonyl stretching vibration frequency (νCdbnd O). Non-alkanols induced Band I and alkanols produced Band I and Band II. Through correlating the νCdbnd O with the empirical solvent scales including acceptor parameter (AN), Schleyer's linear free energy parameter (G), and linear free salvation energy relationships (LSER), Band I was mainly ascribed to non-specific effects from either non-alkanols or alkanol polymers ((alkanol)n). νCdbnd O of the latter indicated minor red shift and less variability compared to the former. An assumption was made and validated about the sequestering of hydroxyl group by the bulky hydrophobic chain in (alkanol)n, creating what we refer to as "screening effects". Ab initio calculation, on the other hand, provided insights for possible hydrogen binding between DMP and (ethanol)n or between ethanol monomers. The two components of Band I observed in inert solvents were assigned to the two Cdbnd O groups adopting differentiated conformations. This in turn prompted our consideration that hydrogen binding was highly selective in favor of lowly associated (alkanol)n and the particular Cdbnd O group having relatively less steric hindrance and stronger electron-donating capacity. Band II was therefore believed to derive from hydrogen-bond interactions mainly in manner of 1:1 and 1:2 DMP-(alkanol)n complexes.

  14. Restoring solvent for nuclear separation processes

    International Nuclear Information System (INIS)

    Reif, D.J.

    1987-01-01

    Solvent extraction separation processes are used to recover usable nuclear materials from spent fuels. These processes involve the use of an extractant/diluent (solvent) for separation of the reusable actinides from unwanted fission products. The most widely used processes employ tributyl phosphate as an extractant diluted with a normal-paraffin hydrocarbon. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. In most processes, the solvent is recycled after cleaning. Solvent cleaning generally involves scrubbing with a sodium carbonate solution. Studies at the Savannah River Laboratory have shown that carbonate washing, although removing residual solvent activity, does not remove more solvent-soluble binding ligands (formed by solvent degradation), which hold fission products in the solvent. Treatment of the solvent with a solid adsorbent after carbonate washing removes binding ligands and significantly improves recycled solvent performance. Laboratory work to establish the advantage of adsorbent cleaning and the development of a full-scale adsorption process is described. The application of this process for cleaning the first cycle solvent of a Savannah River Plant production process is discussed

  15. Study of acid-base properties in various water-salt and water-organic solvent mixtures; Etude de proprietes acides-bases dans divers melanges eau-sels et eau-solvants organiques

    Energy Technology Data Exchange (ETDEWEB)

    Lucas, M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1968-02-01

    Acid-base reactions have been studied in water-salt mixtures and water organic solvent-mixtures. It has been possible to find some relations between the displacement of the equilibria and the numerical value of water activity in the mixture. First have been studied some equilibria H{sup +} + B {r_reversible} HB{sup +} in salt-water mixtures and found a relation between the pK{sub A} value, the solubility of the base and water activity. The reaction HO{sup -} + H{sup +} {r_reversible} H{sub 2}O has been investigated and a relation been found between pK{sub i} values, water activity and the molar concentration of the salt in the mixture. This relation is the same for every mixture. Then the same reactions have been studied in organic solvent-water mixtures and a relation found in the first part of the work have been used with success. So it has been possible to explain easily some properties of organic water-mixture as the shape of the curves of the Hammett acidity function Ho. (authors) [French] Nous avons envisage l'etude des reactions acides-bases dans des melanges eau-sels MX et des melanges d'eau et de solvants organiques. Les uns et les autres ont ete choisis de facon a ce que la basicite du solvant ou celle de l'anion X{sup -} soit negligeable devant celle de l'eau dans les melanges consideres. Dans un premier temps nous avons etudie dans les melanges eau-sels MX les equilibres H{sup +} + B {r_reversible} HB{sup +} et HA {r_reversible} H{sup +} + A{sup -}. On montre que connaissant la valeur de la solubilite de la base B et de l'acide HA dans le melange eau-sel considere et dans l'eau pure et celle de l'activite de l'eau dans le melange, il est possible de prevoir la valeur de la constante de l'equilibre acide-base etudiee. Dans un deuxieme temps nous avons cherche a generaliser ces resultats, lorsque l'on remplace le sel MX dans le melange avec l'eau par un solvant organique. De meme que precedemment, nous avons compare les constantes d'equilibre du type HB

  16. Radiological pathways analysis for spent solvents from the boiler chemical cleaning at the Pickering Nuclear Site

    International Nuclear Information System (INIS)

    Garisto, N.C.; Eslami, Z.; Hodgins, S.; Beaman, T.; Von Svoboda, S.; Marczak, J.

    2006-01-01

    Spent solvents are generated as a result of Boiler Chemical Cleanings (BCC) at CANDU reactor sites. These solutions contain small amount of radioactivity from a number of different sources including: Cut tubes - short sections of boiler tubes are infrequently removed from the boilers for a detailed characterization. These tubes are typically only plugged at the tubesheet allowing the primary side deposits to be exposed to BCC solvents. Tube leaks - primary to secondary side leaks also occur infrequently as a result of tube degradation. Radioactivity from the leaking fluid can consequently be deposited in the sludge on the secondary side of the tubes. Diffusion of tritium - during normal operation of the reactor units, tritium slowly diffuses from the heavy water in the primary heat-transfer system to the light-water coolant on the secondary side. Some of this tritium is retained in the secondary side deposits. The Pickering Nuclear Generating Station (PNGS) would like the flexibility to have several options for handling the spent solvent waste and associated rinse water from BCC. To this end, a radiological pathways analysis was undertaken to determine dose consequences associated with each option. Sample results from this study are included in this paper. The pathways analysis is used in this study to calculate dose to hypothetical receptors including individuals such as truck drivers, incinerator workers, residue (ash) handlers, residents who live near the landfill, inadvertent intruders into the landfill after closure and residents who live near the outfall. This dose is compared to a de minimis dose. A de minimis dose or dose rate represents a level of risk, which is generally accepted as being of no significance. Shipments of spent solvents and rinse water with corresponding doses below de minimis can be sent to conventional (i.e., non-radioactive) landfills for incineration and disposal as the radioactive dose associated with them is much less than natural

  17. Understanding Solvent Manipulation of Morphology in Bulk-Heterojunction Organic Solar Cells.

    Science.gov (United States)

    Chen, Yuxia; Zhan, Chuanlang; Yao, Jiannian

    2016-10-06

    Film morphology greatly influences the performance of bulk-heterojunction (BHJ)-structure-based solar cells. It is known that an interpenetrating bicontinuous network with nanoscale-separated donor and acceptor phases for charge transfer, an ordered molecular packing for exciton diffusion and charge transport, and a vertical compositionally graded structure for charge collection are prerequisites for achieving highly efficient BHJ organic solar cells (OSCs). Therefore, control of the morphology to obtain an ideal structure is a key problem. For this solution-processing BHJ system, the solvent participates fully in film processing. Its involvement is critical in modifying the nanostructure of BHJ films. In this review, we discuss the effects of solvent-related methods on the morphology of BHJ films, including selection of the casting solvent, solvent mixture, solvent vapor annealing, and solvent soaking. On the basis of a discussion on interaction strength and time between solvent and active materials, we believe that the solvent-morphology-performance relationship will be clearer and that solvent selection as a means to manipulate the morphology of BHJ films will be more rational. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Solvent substitutes

    International Nuclear Information System (INIS)

    Evanoff, S.P.

    1995-01-01

    The environmental and industrial hygiene regulations promulgated since 1980, most notably the Superfund Amendments and Reauthorization Act (SARA), the Hazardous and Solid Waste Amendments to the Resources Conservation and Recovery Act (RCRA), and the Clean Air Act Amendments of 1990, have brought about an increased emphasis on user exposure, hazardous waste generation, and air emissions. As a result, industry is performing a fundamental reassessment of cleaning solvents, processes, and procedures. The more progressive organizations have made their goal the elimination of solvents that may pose significant potential human health and environmental hazards. This chapter discusses solvent cleaning in metal-finishing, metal-manufacturing, and industrial maintenance applications; precision cleaning; and electronics manufacturing. Nonmetallic cleaning, adhesives, coatings, inks, and aerosols also will be addressed, but in a more cursory manner

  19. INFLUENCE OF SOLVENT AND SORBENT CHARACTERISTICS ON DISTRIBUTION OF PENTACHLOROPHENOL IN OCTANOL-WATER AND SOIL-WATER SYSTEMS

    Science.gov (United States)

    Sorbent and solvent characteristics influencing sorption of pentachlorophenol (PCP) were investigated. Analysis of aqueous sorption data for several sorbents over a broad pH range suggested hydrophobic sorption of neutral PCP predominates at pH 7. At pH > 7, sorption of the penta...

  20. Canyon solvent cleaning with solid adsorbents

    International Nuclear Information System (INIS)

    Reif, D.J.

    1987-01-01

    The HM Process at the Savannah River Plant (SRP) uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands that hold fission products in the solvent. Treatment of solvent with a solid adsorbent removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale adsorption process and the use of the process to clean HM Process first cycle solvent are presented

  1. Scanning force microscopy study of phase segregation in fuel cell membrane materials as a function of solvent polarity and relative humidity

    Energy Technology Data Exchange (ETDEWEB)

    Hawley, Marilyn Emily [Los Alamos National Laboratory; Kim, Yu S [Los Alamos National Laboratory; Hjelm, Rex P [Los Alamos National Laboratory

    2010-01-01

    Scanning force microscopy (SFM) phase imaging provides a powerful method for directly studying and comparing phase segregation in fuel cell membrane materials due to different preparation and under different temperature and hwnidity exposures. In this work, we explored two parameters that can influence phase segregation: the properties of the solvents used in casting membrane films and how these solvents alter phase segregation after exposure to boiling water as a function of time. SFM was used under ambient conditions to image phase segregation in Nafion samples prepared using five different solvents. Samples were then subjected to water vapor maintained at 100C for periods ranging from 30 minutes to three hours and re-imaged using the same phase imaging conditions. SFM shows what appears to be an increase in phase segregation as a function of solvent polarity that changes as a function of water exposure.

  2. Preferential solvation of ions in mixed solvents. 6: Univalent anions in aqueous organic solvents according to the inverse Kirkwood-Buff integral (IKBI) approach

    Energy Technology Data Exchange (ETDEWEB)

    Marcus, Yizhak [Department of Inorganic and Analytical Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)], E-mail: ymarcus@vms.huji.ac.il

    2007-10-15

    The inverse Kirkwood-Buff integral (IKBI) approach is applied to the preferential solvation of F{sup -}, Cl{sup -}, Br{sup -}, I{sup -}, and ClO{sub 4}{sup -} in aqueous mixtures of the co-solvents (S) methanol (MeOH), ethanol (EtOH), t-butanol (t-BuOH), 1,2-ethanediol (EG), glycerol (Gly), acetone (Me{sub 2}CO), acetonitrile (MeCN), formamide (FA), N,N-dimethylformamide (DMF), N,N,N',N',N'',N''-hexamethyl phosphoric triamide (HMPT), and dimethylsulfoxide (DMSO), as far as the relevant data exist in the literature. Fluoride anions are selectively solvated by the water up to large mole fractions (x{sub S} {>=} 0.4) of S = EtOH, t-BuOH, Me{sub 2}CO, MeCN, and DMF, and up to lower contents (x{sub S} {approx} 0.1) of MeOH, EG, FA, and DMSO. The other anions are preferentially solvated by water to diminishing extent as their sizes become larger, and the largest ones show some preference for S in water-rich mixtures of MeOH and FA, whereas in aqueous Gly even chloride is preferentially solvated by the Gly. The competition between the co-solvent and the anion for the hydrogen bonds that water molecules donate is the main cause for the observed preferential solvation behaviour.

  3. Solvent-free formation of hydroxyapatite coated biodegradable particles via nanoparticle-stabilized emulsion route

    International Nuclear Information System (INIS)

    Okada, Masahiro; Fujii, Syuji; Nishimura, Taiki; Nakamura, Yoshinobu; Takeda, Shoji; Furuzono, Tsutomu

    2012-01-01

    Highlights: ► Hydroxyapatite (HAp) nanoparticles stabilized polymer melt-in-water emulsions without any molecular surfactants. ► Interaction between polymer and HAp played a crucial role. ► HAp-coated polymer particles were obtained from the emulsions without any organic solvents. - Abstract: Hydroxyapatite (HAp) nanoparticle-coated biodegradable polymer particles were fabricated from a nanoparticle-stabilized emulsion in the absence of any molecular surfactants or organic solvents. First, a polymer melt-in-water emulsion was prepared by mixing a water phase containing nanosized HAp particles as a particulate emulsifier and an oil phase consisting of poly(ε-caprolactone) (PCL) or poly(L-lactide-co-ε-caprolactone) (P(LLA-CL)) above its melting point. It was clarified that the interaction between ester/carboxyl groups of the polymers and the HAp nanoparticles at the polymer–water interface played a crucial role to prepare the nanoparticle-stabilized emulsion. The HAp nanoparticle-coated biodegradable polymer particle (a polymer solid-in-water emulsion) was fabricated by cooling the emulsion. The particle morphology and particle size were evaluated using scanning electron microscope.

  4. Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

    Science.gov (United States)

    Yang, Pei-Kun; Lim, Carmay

    2008-09-04

    Maxwell's equations, which treat electromagnetic interactions between macroscopic charged objects in materials, have explained many phenomena and contributed to many applications in our lives. Derived in 1861 when no methods were available to determine the atomic structure of macromolecules, Maxwell's equations assume the solvent to be a structureless continuum. However, near-solute solvent molecules are highly structured, unlike far-solute bulk solvent molecules. Current methods cannot treat both the near-solute solvent structure and time-dependent electromagnetic interactions in a macroscopic system. Here, we derive "microscopic" electrodynamics equations that can treat macroscopic time-dependent electromagnetic field problems like Maxwell's equations and reproduce the solvent molecular and dipole density distributions observed in molecular dynamics simulations. These equations greatly reduce computational expense by not having to include explicit solvent molecules, yet they treat the solvent electrostatic and van der Waals effects more accurately than continuum models. They provide a foundation to study electromagnetic interactions between molecules in a macroscopic system that are ubiquitous in biology, bioelectromagnetism, and nanotechnology. The general strategy presented herein to incorporate the near-solute solvent structure would enable studies on how complex cellular protein-ligand interactions are affected by electromagnetic radiation, which could help to prevent harmful electromagnetic spectra or find potential therapeutic applications.

  5. Novel ordered structures in the mixture of water/organic solvent/salts investigated by neutron scattering

    International Nuclear Information System (INIS)

    Sadakane, Koichiro

    2013-01-01

    The effect of an antagonistic salt on the phase behavior and nanoscale structure of a mixture of water/organic solvent was investigated by visual inspection, optical microscope, and small-angle neutron scattering (SANS). The addition of the antagonistic salt, namely sodium tetraphenylborate (NaBPh 4 ), induces the shrinking of the two-phase region in contrast to the case in which a normal (hydrophilic) salt is added. Below the phase separation point, the SANS profiles cannot be described by the Ornstein-Zernike function owing to the existence of a long-range periodic structure. With increasing salt concentration, the critical exponents change from the values of 3D-Ising and approach those of 2D-Ising. Furthermore, an ordered phase with multilamellar (onion) structures was confirmed in an off-critical mixture of D 2 O and 3-methylpyridine containing 85 mM of a NaBPh 4 although no surfactants or polymers are contained. (author)

  6. Purex process solvent: literature review

    International Nuclear Information System (INIS)

    Geier, R.G.

    1979-10-01

    This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables

  7. Purex process solvent: literature review

    Energy Technology Data Exchange (ETDEWEB)

    Geier, R.G.

    1979-10-01

    This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables.

  8. Solvent extraction columns

    International Nuclear Information System (INIS)

    Middleton, P.; Smith, J.R.

    1979-01-01

    In pulsed columns for use in solvent extraction processes, e.g. the reprocessing of nuclear fuel, the horizontal perforated plates inside the column are separated by interplate spacers manufactured from metallic neutron absorbing material. The spacer may be in the form of a spiral or concentric circles separated by radial limbs, or may be of egg-box construction. Suitable neutron absorbing materials include stainless steel containing boron or gadolinium, hafnium metal or alloys of hafnium. (UK)

  9. The effect of macromolecular crowding on the electrostatic component of barnase-barstar binding: a computational, implicit solvent-based study.

    Directory of Open Access Journals (Sweden)

    Helena W Qi

    Full Text Available Macromolecular crowding within the cell can impact both protein folding and binding. Earlier models of cellular crowding focused on the excluded volume, entropic effect of crowding agents, which generally favors compact protein states. Recently, other effects of crowding have been explored, including enthalpically-related crowder-protein interactions and changes in solvation properties. In this work, we explore the effects of macromolecular crowding on the electrostatic desolvation and solvent-screened interaction components of protein-protein binding. Our simple model enables us to focus exclusively on the electrostatic effects of water depletion on protein binding due to crowding, providing us with the ability to systematically analyze and quantify these potentially intuitive effects. We use the barnase-barstar complex as a model system and randomly placed, uncharged spheres within implicit solvent to model crowding in an aqueous environment. On average, we find that the desolvation free energy penalties incurred by partners upon binding are lowered in a crowded environment and solvent-screened interactions are amplified. At a constant crowder density (fraction of total available volume occupied by crowders, this effect generally increases as the radius of model crowders decreases, but the strength and nature of this trend can depend on the water probe radius used to generate the molecular surface in the continuum model. In general, there is huge variation in desolvation penalties as a function of the random crowder positions. Results with explicit model crowders can be qualitatively similar to those using a lowered "effective" solvent dielectric to account for crowding, although the "best" effective dielectric constant will likely depend on multiple system properties. Taken together, this work systematically demonstrates, quantifies, and analyzes qualitative intuition-based insights into the effects of water depletion due to crowding on the

  10. Solvent extraction of technetium from alkaline waste media using bis-4,4'(5')[(tert-butyl)cyclohexano]-18-crown-6

    International Nuclear Information System (INIS)

    Bonnesen, P.V.; Presley, D.J.; Moyer, B.A.

    1995-01-01

    The crown ether bis-4,4'(5')[(tert-butyl)cyclohexano]-18-crown-6 can be utilized in a solvent-extraction process for the removal of technetium as pertechnetate ion, TcO 4 - from solutions simulating highly radioactive alkaline defense wastes (''tank wastes'') stored at several sites in the United States. The process employs non-halogenated and non-volatile diluents and modifiers and includes an efficient stripping procedure using only water. More than 95% of the pertechnetate present at 6 x 10 -5 M in Melton Valley (Oak Ridge, TN) and Hanford (Washington) tank-waste simulants was removed following two cross-current extraction contacts using 0.02 M bis-4,4'(5')[(tertbutyl)cyclohexano]- 18-crown-6 in 2:1 vol/vol TBP/Isopar reg-sign M diluent at 25 C. Similarly, for both simulants, more than 98% of the pertechnetate contained in the solvent was back-extracted following two cross-current stripping contacts using deionized water

  11. Solvents and Parkinson disease: A systematic review of toxicological and epidemiological evidence

    Energy Technology Data Exchange (ETDEWEB)

    Lock, Edward A., E-mail: e.lock@ljmu.ac.uk [Liverpool John Moores University, School of Pharmacy and Biomolecular Sciences, Byrom Street, Liverpool (United Kingdom); Zhang, Jing [University of Washington, Department of Pathology, School of Medicine, Seattle, WA (United States); Checkoway, Harvey [University of Washington, Department of Environmental and Occupational Health Sciences, Seattle, WA (United States)

    2013-02-01

    Parkinson disease (PD) is a debilitating neurodegenerative motor disorder, with its motor symptoms largely attributable to loss of dopaminergic neurons in the substantia nigra. The causes of PD remain poorly understood, although environmental toxicants may play etiologic roles. Solvents are widespread neurotoxicants present in the workplace and ambient environment. Case reports of parkinsonism, including PD, have been associated with exposures to various solvents, most notably trichloroethylene (TCE). Animal toxicology studies have been conducted on various organic solvents, with some, including TCE, demonstrating potential for inducing nigral system damage. However, a confirmed animal model of solvent-induced PD has not been developed. Numerous epidemiologic studies have investigated potential links between solvents and PD, yielding mostly null or weak associations. An exception is a recent study of twins indicating possible etiologic relations with TCE and other chlorinated solvents, although findings were based on small numbers, and dose–response gradients were not observed. At present, there is no consistent evidence from either the toxicological or epidemiologic perspective that any specific solvent or class of solvents is a cause of PD. Future toxicological research that addresses mechanisms of nigral damage from TCE and its metabolites, with exposure routes and doses relevant to human exposures, is recommended. Improvements in epidemiologic research, especially with regard to quantitative characterization of long-term exposures to specific solvents, are needed to advance scientific knowledge on this topic. -- Highlights: ► The potential for organic solvents to cause Parkinson's disease has been reviewed. ► Twins study suggests etiologic relations with chlorinated solvents and Parkinson's. ► Animal studies with TCE showed potential to cause damage to dopaminergic neurons. ► Need to determine if effects in animals are relevant to human

  12. Solvents and Parkinson disease: A systematic review of toxicological and epidemiological evidence

    International Nuclear Information System (INIS)

    Lock, Edward A.; Zhang, Jing; Checkoway, Harvey

    2013-01-01

    Parkinson disease (PD) is a debilitating neurodegenerative motor disorder, with its motor symptoms largely attributable to loss of dopaminergic neurons in the substantia nigra. The causes of PD remain poorly understood, although environmental toxicants may play etiologic roles. Solvents are widespread neurotoxicants present in the workplace and ambient environment. Case reports of parkinsonism, including PD, have been associated with exposures to various solvents, most notably trichloroethylene (TCE). Animal toxicology studies have been conducted on various organic solvents, with some, including TCE, demonstrating potential for inducing nigral system damage. However, a confirmed animal model of solvent-induced PD has not been developed. Numerous epidemiologic studies have investigated potential links between solvents and PD, yielding mostly null or weak associations. An exception is a recent study of twins indicating possible etiologic relations with TCE and other chlorinated solvents, although findings were based on small numbers, and dose–response gradients were not observed. At present, there is no consistent evidence from either the toxicological or epidemiologic perspective that any specific solvent or class of solvents is a cause of PD. Future toxicological research that addresses mechanisms of nigral damage from TCE and its metabolites, with exposure routes and doses relevant to human exposures, is recommended. Improvements in epidemiologic research, especially with regard to quantitative characterization of long-term exposures to specific solvents, are needed to advance scientific knowledge on this topic. -- Highlights: ► The potential for organic solvents to cause Parkinson's disease has been reviewed. ► Twins study suggests etiologic relations with chlorinated solvents and Parkinson's. ► Animal studies with TCE showed potential to cause damage to dopaminergic neurons. ► Need to determine if effects in animals are relevant to human exposure

  13. Solvent exchange-induced in situ forming gel comprising ethyl cellulose-antimicrobial drugs.

    Science.gov (United States)

    Phaechamud, Thawatchai; Mahadlek, Jongjan

    2015-10-15

    Solvent-exchanged in situ forming gel is a drug delivery system which is in sol form before administration. When it contacts with the body fluid, then the water miscible organic solvent dissipates and water penetrates into the system, leading the polymer precipitation as in situ gel at the site of injection. The aim of this research was to study the parameters affecting the gel properties, drug release and antimicrobial activities of the in situ forming gels prepared from ethyl cellulose (EC) dissolved in N-methyl pyrrolidone (NMP) to deliver the antimicrobial agents (doxycycline hyclate, metronidazole and benzyl peroxide) for periodontitis treatment. The gel appearance, pH, viscosity, rheology, syringeability, gel formation, rate of water diffusion into the gels, in vitro degradation, drug release behavior and antimicrobial activities against Staphylococcus aureus, Escherichia coli, Candida albicans, Streptococcus mutans and Porphyrommonas gingivalis were determined. Increasing the amount of EC increased the viscosity of system while still exhibiting Newtonian flow and increased the work of syringeability whereas decreased the releasing of drug. The system transformed into the rigid gel formation after being injected into the simulated gingival crevicular fluid. The developed systems containing 5% w/w antimicrobial agent showed the antimicrobial activities against all test bacteria. Thus the developed solvent exchange-induced in situ forming gels comprising EC-antimicrobial drugs exhibited potential use for periodontitis treatment. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Hydrothermal liquefaction of de-oiled Jatropha curcas cake using Deep Eutectic Solvents (DESs) as catalysts and co-solvents.

    Science.gov (United States)

    Alhassan, Yahaya; Kumar, Naveen; Bugaje, Idris M

    2016-01-01

    Biomass liquefaction using ionic liquids (ILs) as catalysts has received appreciable attention, in renewable fuels and chemicals production, recently. However, issues associated with the production cost, long reaction time and use of volatile solvents are undeniably challenging. Thus, Deep Eutectic Solvents (DESs) emerged as promising and potential ILs substitutes. The hydrothermal liquefaction of de-oiled Jatropha curcas cake was catalyzed by four synthesized DESs as catalysts and co-solvents for selective extraction. Proximate and ultimate analyses including ash, moisture and carbon contents of bio-crude produced varied slightly. The higher heating values found ranges from 21.15 ± 0.82 MJ/kg to 24.30 ± 0.98 MJ/kg. The bio-crude yields obtained using ChCl-KOH DES was 43.53 wt% and ChCl-p-TsOH DES was 38.31 wt%. Bio-crude yield using ChCl-FeCl3 DES was 30.80 wt%. It is suggested that, the selectivity of bio-crude could be improved, by using DESs as catalyst and co-solvent in HTL of biomass such as de-oiled J. curcas cake. Copyright © 2015 Elsevier Ltd. All rights reserved.

  15. Solvent for urethane adhesives and coatings and method of use

    Science.gov (United States)

    Simandl, Ronald F.; Brown, John D.; Holt, Jerrid S.

    2010-08-03

    A solvent for urethane adhesives and coatings, the solvent having a carbaldehyde and a cyclic amide as constituents. In some embodiments the solvent consists only of miscible constituents. In some embodiments the carbaldehyde is benzaldehyde and in some embodiments the cyclic amide is N-methylpyrrolidone (M-pyrole). An extender may be added to the solvent. In some embodiments the extender is miscible with the other ingredients, and in some embodiments the extender is non-aqueous. For example, the extender may include isopropanol, ethanol, tetrahydro furfuryl alcohol, benzyl alcohol, Gamma-butyrolactone or a caprolactone. In some embodiments a carbaldehyde and a cyclic amide are heated and used to separate a urethane bonded to a component.

  16. Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

    Directory of Open Access Journals (Sweden)

    Hailey R Bureau

    Full Text Available Steered Molecular Dynamics (SMD has been seen to provide the potential of mean force (PMF along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD. Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.

  17. Characterization of particulate sol-gel synthesis of LiNi0.8Co0.2O2 via maleic acid assistance with different solvents

    International Nuclear Information System (INIS)

    Zhong, Y.D.; Zhao, X.B.; Cao, G.S.; Tu, J.P.; Zhu, T.J.

    2006-01-01

    Particulate sol-gel LiNi 0.8 Co 0.2 O 2 has been synthesized by a maleic-acid-assisted process using de-ionized water or ethanol as the solvent. A comparison of the effect on these two different solvents was made on the basis of thermal studies, Fourier transform infrared spectroscopy, X-ray diffraction analysis, chemical diffusion coefficients measurement, and electrochemical cyclability tests. An esterification reaction occurred on the xerogel prepared with ethanol as solvent, reducing Ni and Co from their nitrate salts. LiNi 0.8 Co 0.2 O 2 grew at the expense of Li 2 CO 3 , NiO, and CoO during calcination. Better results of capacity and cyclability were obtained in a DI-water-solvent sample associated with a larger interslab thickness between O-Li-O and lower Ni occupancy on the Li site. The activation energy for the calcinations of DI-water-solvent sample is one-half of that of the ethanol-solvent one, which could be the reason for its better properties. Chemical diffusion coefficients of Li + ion are of the same order 10 -10 cm 2 /s, is not affected by the solvents used and/or the temperature raise to 55 deg. C

  18. Sub-critical water as a green solvent for production of valuable materials from agricultural waste biomass: A review of recent work

    Directory of Open Access Journals (Sweden)

    A. Shitu

    2015-07-01

    Full Text Available Agricultural waste biomass generated from agricultural production and food processing industry are abundant, such as durian  peel, mango peel, corn straw, rice bran, corn shell, potato peel and many more. Due to low commercial value, these wastes are disposed in landfill, which if not managed properly may cause environmental problems. Currently, environmental laws and regulations pertaining to the pollution from agricultural waste streams by regulatory agencies are stringent and hence the application of toxic solvents during processing has become public concern. Recent development in valuable materials extraction from the decomposition of agricultural waste by sub-critical water treatment from the published literature was review. Physico-chemical characteristic (reaction temperature, reaction time and solid to liquid ratio of the sub-critical water affecting its yield were also reviewed. The utilization of biomass residue from agriculture, forest wood production and from food and feed processing industry may be an important alternative renewable energy supply. The paper also presents future research on sub-critical water.

  19. Molar extinction coefficients of some commonly used solvents

    International Nuclear Information System (INIS)

    Kumar, Ashok; Singh, Sukhpal; Singh Mudahar, Gurmel; Singh Thind, Kulwant

    2006-01-01

    Molar extinction coefficients of some commonly used solvents (ethanol (C 2 H 5 OH), methanol (CH 3 OH), propanol (C 3 H 7 OH), butanol (C 4 H 9 OH), water (H 2 O), toluene (C 7 H 8 ), benzene (C 6 H 6 ), carbontetrachloride (CCl 4 ), acetonitrile (C 4 H 3 N), chlorobenzene (C 6 H 5 Cl), diethylether (C 4 H 1 O) and dioxane (C 4 H 8 O 2 )) have been determined by a well-collimated narrow beam transmission geometry at 279, 356, 662, 1173, 1252 and 1332 keV γ rays. The total γ ray interaction cross sections of these solvents have also been determined. A good agreement has been obtained between the experimental results with the theoretical values evaluated through XCOM calculations

  20. Study of N-cinnamoylphenylhydroxylaminate solubility in water and organic solvents

    International Nuclear Information System (INIS)

    Pilipenko, A.T.; Shpak, Eh.A.; Samchuk, A.I.

    1975-01-01

    The composition of complexes of N-cinnamoylphenylhydroxylamine with copper, cadmium, lead, indium, iron, gallium, titanium, zirconium, hafnium, niobium, tantalum, tungsten, molybdenum and vanadium was determined. The solubility products of the N-cinnamoylphenylhydroxylaminates of copper, cadmium, indium, gallium and iron were determined by the method of measuring the solubility of precipitates in acid. The solubility of N-cinnamoylphenylhydroxalaminates of cadmium, indium, iron, titanium, zirconium, hafnium, niobium, tantalum, vanadium, molybdenum and tungsten in organic solvents was studied. Two-phase constants for the stability of the complexes were calculated. (author)

  1. Catalysis in the Service of Green Chemistry: Nobel Prize-Winning Palladium-Catalysed Cross-Couplings, Run in Water at Room Temperature: Heck, Suzuki-Miyaura and Negishi reactions carried out in the absence of organic solvents, enabled by micellar catalysis.

    Science.gov (United States)

    Lipshutz, Bruce H; Taft, Benjamin R; Abela, Alexander R; Ghorai, Subir; Krasovskiy, Arkady; Duplais, Christophe

    2012-04-01

    Palladium-catalysed cross-couplings, in particular Heck, Suzuki-Miyaura and Negishi reactions developed over three decades ago, are routinely carried out in organic solvents. However, alternative media are currently of considerable interest given an increasing emphasis on making organic processes 'greener'; for example, by minimising organic waste in the form of organic solvents. Water is the obvious leading candidate in this regard. Hence, this review focuses on the application of micellar catalysis, in which a 'designer' surfactant enables these award-winning coupling reactions to be run in water at room temperature.

  2. Preparing poly (caprolactone) micro-particles through solvent-induced phase separation

    DEFF Research Database (Denmark)

    Li, Xiaoqiang; Kanjwal, Muzafar Ahmed; Stephansen, Karen

    2012-01-01

    Poly (caprolactone) (PCL) particles with the size distribution from 1 to 100 μm were prepared through solvent-induced phase separation, in which polyvinyl-alcohol (PVA) was used as the matrix-forming polymer to stabilize PCL particles. The cloud point data of PCL-acetone-water was determined...

  3. Enhancing Self-Assembly in Cellulose Nanocrystal Suspensions Using High-Permittivity Solvents.

    Science.gov (United States)

    Bruckner, Johanna R; Kuhnhold, Anja; Honorato-Rios, Camila; Schilling, Tanja; Lagerwall, Jan P F

    2016-09-27

    Helical liquid crystal self-assembly in suspensions of cellulose nanocrystals (CNCs), bioderived nanorods exhibiting excellent mechanical and optical properties, opens attractive routes to sustainable production of advanced functional materials. For convenience, in most studies until now, the CNCs were suspended in water, leaving a knowledge gap concerning the influence of the solvent. Using a novel approach for aggregation-free solvent exchange in CNC suspensions, here we show that protic solvents with a high dielectric permittivity εr significantly speed up self-assembly (from days to hours) at high CNC mass fraction and reduce the concentration dependence of the helix period (variation reducing from more than 30 μm to less than 1 μm). Moreover, our computer simulations indicate that the degree of order at constant CNC content increases with increasing εr, leading to a shorter pitch and a reduced threshold for liquid crystallinity. In low-εr solvents, the onset of long-range orientational order is coupled to kinetic arrest, preventing the formation of a helical superstructure. Our results show that the choice of solvent is a powerful parameter for tuning the behavior of CNC suspensions, enhancing our ability to control the self-assembly and thereby harvesting valuable novel cellulose-based materials.

  4. The legacy of chlorinated solvents in the Birmingham aquifer, UK: observations spanning three decades and the challenge of future urban groundwater development.

    Science.gov (United States)

    Rivett, Michael O; Turner, Ryan J; Glibbery Née Murcott, Penny; Cuthbert, Mark O

    2012-10-01

    assessment approaches (that our dataset may serve to validate), could be used to inform potential abstractors as to whether solvent treatment is likely to be required at a particular abstraction site with time. Challenges identified that were relevant to the future development of Birmingham and urban aquifers more generally include the adequacy of groundwater quality monitoring data and uncertainties in contaminant source terms, abstraction well capture zone predictions and plume natural attenuation, in particular degradation rates. The study endorses that despite significant solvent contamination encountered, strategies can, and need, to be increasingly found to reclaim urban aquifer resources and more sustainably meet urban water demands. Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Microscopic solvation of a lithium atom in water-ammonia mixed clusters: solvent coordination and electron localization in presence of a counterion.

    Science.gov (United States)

    Pratihar, Subha; Chandra, Amalendu

    2008-07-14

    The microsolvation structures and energetics of water-ammonia mixed clusters containing a lithium atom, i.e., Li(H(2)O)(n)(NH(3)), n = 1-5, are investigated by means of ab initio theoretical calculations. Several structural aspects such as the solvent coordination to the metal ion and binding motifs of the free valence electron of the metal are investigated. We also study the energetics aspects such as the dependence of vertical ionization energies on the cluster size, and all these structural and energetics aspects are compared to the corresponding results of previously studied anionic water-ammonia clusters without a metal ion. It is found that the Li-O and Li-N interactions play a very important role in stabilizing the lithium-water-ammonia clusters, and the presence of these metal ion-solvent interactions also affect the characteristics of electron solvation in these clusters. This is seen from the spatial distribution of the singly occupied molecular orbital (SOMO) which holds the ejected valence electron of the Li atom. For very small clusters, SOMO electron density is found to exist mainly at the vicinity of the Li atom, whereas for larger clusters, it is distributed outside the first solvation shell. The free dangling hydrogens of water and ammonia molecules are involved in capturing the SOMO electron density. In some of the conformers, OH{e}HO and OH{e}HN types of interactions are found to be present. The presence of the metal ion at the center of the cluster ensures that the ejected electron is solvated at a surface state only, whereas both surface and interiorlike states were found for the free electron in the corresponding anionic clusters without a metal ion. The vertical ionization energies of the present clusters are found to be higher than the vertical detachment energies of the corresponding anionic clusters which signify a relatively stronger binding of the free electron in the presence of the positive metal counterion. The shifts in different

  6. Solvent/non-solvent sintering: a novel route to create porous microsphere scaffolds for tissue regeneration.

    Science.gov (United States)

    Brown, Justin L; Nair, Lakshmi S; Laurencin, Cato T

    2008-08-01

    Solvent/non-solvent sintering creates porous polymeric microsphere scaffolds suitable for tissue engineering purposes with control over the resulting porosity, average pore diameter, and mechanical properties. Five different biodegradable biocompatible polyphosphazenes exhibiting glass transition temperatures from -8 to 41 degrees C and poly (lactide-co-glycolide), (PLAGA) a degradable polymer used in a number of biomedical settings, were examined to study the versatility of the process and benchmark the process to heat sintering. Parameters such as: solvent/non-solvent sintering solution composition and submersion time effect the sintering process. PLAGA microsphere scaffolds fabricated with solvent/non-solvent sintering exhibited an interconnected porosity and pore size of 31.9% and 179.1 mum, respectively which was analogous to that of conventional heat sintered PLAGA microsphere scaffolds. Biodegradable polyphosphazene microsphere scaffolds exhibited a maximum interconnected porosity of 37.6% and a maximum compressive modulus of 94.3 MPa. Solvent/non-solvent sintering is an effective strategy for sintering polymeric microspheres, with a broad spectrum of glass transition temperatures, under ambient conditions making it an excellent fabrication route for developing tissue engineering scaffolds and drug delivery vehicles. (c) 2007 Wiley Periodicals, Inc.

  7. Measurement and prediction of dabigatran etexilate mesylate Form II solubility in mono-solvents and mixed solvents

    International Nuclear Information System (INIS)

    Xiao, Yan; Wang, Jingkang; Wang, Ting; Ouyang, Jinbo; Huang, Xin; Hao, Hongxun; Bao, Ying; Fang, Wen; Yin, Qiuxiang

    2016-01-01

    Highlights: • Solubility of DEM Form II in mono-solvents and binary solvent mixtures was measured. • Regressed UNIFAC model was used to predict the solubility in solvent mixtures. • The experimental solubility data were correlated by different models. - Abstract: UV spectrometer method was used to measure the solubility data of dabigatran etexilate mesylate (DEM) Form II in five mono-solvents (methanol, ethanol, ethane-1,2-diol, DMF, DMAC) and binary solvent mixtures of methanol and ethanol in the temperature range from 287.37 K to 323.39 K. The experimental solubility data in mono-solvents were correlated with modified Apelblat equation, van’t Hoff equation and λh equation. GSM model and Modified Jouyban-Acree model were employed to correlate the solubility data in mixed solvent systems. And Regressed UNIFAC model was used to predict the solubility of DEM Form II in the binary solvent mixtures. Results showed that the predicted data were consistent with the experimental data.

  8. Selection of solvents to strip toxic gases from emissions in industrial plants

    International Nuclear Information System (INIS)

    Castro, G. P.; Franco Junior, M.R.

    2000-01-01

    Acid gases such as carbon dioxide and hydrogen sulfide are normally found in some industrial emissions. Investigations of the solubility of them in some industrial solvents have been done. Currently, there is a limited amount of experimental data in the literature regarding the solubility of these compounds in some solvents. A model was developed for correlating the solubility of some hydrocarbons in water and other solvents. The new model will be presented in this work that is based on Henry's law for one phase and an equation of state for the other phase. It has been utilized for use with aqueous solutions of alkanolamines. Experimental equilibrium data have been compared to the ones from the literature. Some excellent results about prediction of solubility of hydrocarbons (methane, ethane and propane) in alkanolamines were published by Castro and Franco Jr, 2000. Now we are checking the model in predicting solubility data of some acid gases in streams which will be thrown in the atmosphere. One solvent or mixture of solvents should be selected to perform this process and in this way providing less air pollution. (author)

  9. Influence of the solvents on the γ-ray polymerization of acrylic acid. II

    International Nuclear Information System (INIS)

    Laborie, F.

    1977-01-01

    The presence of plurimolecular H-bonded aggregates in the acrylic acid allows the polymer to involve some stereoregular sequences. This effect is made easier when some polymer is already formed in the reacting medium: the aggregates are stabilized by hydrogen bonds with the polymer which gives rise to a matrix effect. Two groups of solvents have been characterized by examination of the monomer's association forms in solution. In a first group of solvents (methanol--dioxan--water), the aggregates are maintained and reinforced; in the second one, acrylic acid exists only as cyclic dimers (hydrocarbons--chlorinated solvents). The difference between the association forms of the monomer involves some important modifications on the kinetics of polymerization and the structure of the obtained polymers. In the solvents of the first group, the obtained polymers are crystallizable and may involve syndiotactic sequences, while in the presence of the solvents of the second group no crystallization or stereoregularity of the polymer can occur. A very close correlation is thus found between the aggregated structure of the monomer, the polymerization kinetics, and the structure of the polymers

  10. Deep Eutectic Solvents as Efficient Media for the Extraction and Recovery of Cynaropicrin from Cynara cardunculus L. Leaves.

    Science.gov (United States)

    de Faria, Emanuelle L P; do Carmo, Rafael S; Cláudio, Ana Filipa M; Freire, Carmen S R; Freire, Mara G; Silvestre, Armando J D

    2017-10-30

    In recent years a high demand for natural ingredients with nutraceutical properties has been witnessed, for which the development of more environmentally-friendly and cost-efficient extraction solvents and methods play a primary role. In this perspective, in this work, the application of deep eutectic solvents (DES), composed of quaternary ammonium salts and organic acids, as alternative solvents for the extraction of cynaropicrin from Cynara cardunculus L. leaves was studied. After selecting the most promising DES, their aqueous solutions were investigated, allowing to obtain a maximum cynaropicrin extraction yield of 6.20 wt %, using 70 wt % of water. The sustainability of the extraction process was further optimized by carrying out several extraction cycles, reusing either the biomass or the aqueous solutions of DES. A maximum cynaropicrin extraction yield of 7.76 wt % by reusing the solvent, and of 8.96 wt % by reusing the biomass, have been obtained. Taking advantage of the cynaropicrin solubility limit in aqueous solutions, water was added as an anti-solvent, allowing to recover 73.6 wt % of the extracted cynaropicrin. This work demonstrates the potential of aqueous solutions of DES for the extraction of value-added compounds from biomass and the possible recovery of both the target compounds and solvents.

  11. PHEA-PLA biocompatible nanoparticles by technique of solvent evaporation from multiple emulsions.

    Science.gov (United States)

    Cavallaro, Gennara; Craparo, Emanuela Fabiola; Sardo, Carla; Lamberti, Gaetano; Barba, Anna Angela; Dalmoro, Annalisa

    2015-11-30

    Nanocarriers of amphiphilic polymeric materials represent versatile delivery systems for poorly water soluble drugs. In this work the technique of solvent evaporation from multiple emulsions was applied to produce nanovectors based on new amphiphilic copolymer, the α,β-poly(N-2-hydroxyethyl)-DL-aspartamide-polylactic acid (PHEA-PLA), purposely synthesized to be used in the controlled release of active molecules poorly soluble in water. To this aim an amphiphilic derivative of PHEA, a hydrophilic polymer, was synthesized by derivatization of the polymeric backbone with hydrophobic grafts of polylactic acid (PLA). The achieved copolymer was thus used to produce nanoparticles loaded with α tocopherol (vitamin E) adopted as lipophilic model molecule. Applying a protocol based on solvent evaporation from multiple emulsions assisted by ultrasonic energy and optimizing the emulsification process (solvent selection/separation stages), PHEA-PLA nanostructured particles with total α tocopherol entrapment efficiency (100%), were obtained. The drug release is expected to take place in lower times with respect to PLA due to the presence of the hydrophilic PHEA, therefore the produced nanoparticles can be used for semi-long term release drug delivery systems. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Solvent polarity scale on the fluorescence spectra of a dansyl monomer copolymerizable in aqueous media

    Science.gov (United States)

    Ren, Biye; Gao, Feng; Tong, Zhen; Yan, Yu

    1999-06-01

    A copolymerizable fluorescent monomer N-[2-[[[5-(N,N-dimethylamino)-1-naphthalenyl]sulfonyl]-amino]ethyl]-2-propenamide (DANSAEP) was synthesized, which exhibits dual fluorescence due to the twisted intramolecular charge transfer in the excited state. The emission maximum λem shifts from 463.3 nm in n-hexane to 530.0 nm in water, showing solvent polarity dependence. The relations between λem and the conventional solvent polarity parameters ET(30) or Z are linear, dividing solvents into protic and aprotic groups. Kamlet's linear solvation energy relationship gives a good description for λem as a solvent polarity scale. The increment of dipole moment Δ μ at the excited state was estimated as 5.09 D with the solvatochromic analysis.

  13. How many molecular layers of polar solvent molecules control chemistry? The concept of compensating dipoles.

    Science.gov (United States)

    Langhals, Heinz; Braun, Patricia; Dietl, Christian; Mayer, Peter

    2013-09-27

    The extension of the solvent influence of the shell into the volume of a polar medium was examined by means of anti-collinear dipoles on the basis of the E(T)(30) solvent polarity scale (i.e., the molar energy of excitation of a pyridinium-N-phenolatebetaine dye; generally: E(T) =28,591 nm kcal mol(-1)/λmax) where no compensation effects were found. As a consequence, solvent polarity effects are concentrated to a very thin layer of a few thousand picometres around the solute where extensions into the bulk solvent become unimportant. A parallelism to the thin surface layer of water to the gas phase is discussed. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Studies on catalytic hydrotreating of recycled solvents from coal liquefaction process. Part 1. Characteristics changes of recycled solvents during hydrotreating

    Energy Technology Data Exchange (ETDEWEB)

    Morimura, Y.; Nakata, S.; Yokota, Y.; Shirota, Y.; Nakamura, M. [Chiyoda Corp., Tokyo (Japan); Mitarai, Y. [Sumitomo Metal Mining Co. Ltd., Tokyo (Japan); Inoue, Y. [Nippon Ketjen Co. Ltd., Tokyo (Japan)

    1995-07-01

    A bituminous coal liquefaction process, called the NEDOL process, is under development by the New Energy and Industrial Technology Development Organization (NEDO). Important features of this process include the capacity to produce hydrogen-donatable solvents, obtained by hydrogenation of middle distillates of coal derived oils, and to recycle these solvents to a liquefaction stage as hydrogen donor solvents. These recycled solvents, obtained by liquefaction of Wandoan coal, and their catalytic hydrotreated oils, have been extensively characterized, using a variety of analytical methods. The following items have been examined and are discussed in this study: (1) Influence of chemical hydrogen consumption on the reactivities of hydrodesulfurization (HDS), hydrodenitrogenation (HDN), hydrodeoxygenation (HDO) and hydrogenation of aromatic-rings, during hydrotreating; (2) Changes in composition of hydrocarbon types, nitrogen- and oxygen-containing compounds, as a function of chemical hydrogen consumption; (3) Changes of average molecular weights; (4) Characteristics changes of oxygen- and nitrogen-containing compounds, and reactivities of HDO and HDN; (5) Characteristics changes of donatable hydrogen as a function of a degree of hydrogenation ({delta}fa). 14 refs., 14 figs., 3 tabs.

  15. Viscous fingering effects in solvent displacement of heavy oil

    Energy Technology Data Exchange (ETDEWEB)

    Cuthiell, D. [Suncor Energy, Fort McMurray, AB (Canada); Kissel, G.; Jackson, C.; Frauenfeld, T.W.J.; Fisher, D. [Alberta Research Council, Devon, AB (Canada); Rispler, K. [Saskatchewan Research Council, Saskatoon, SK (Canada)

    2004-07-01

    Vapour Extraction (VAPEX) is a solvent-based process that is analogous to steam-assisted gravity drainage (SAGD) for the recovery of heavy oil. A cyclic solvent process is preferred for thin reservoirs, particularly primary-depleted reservoirs. In a cyclic steam stimulation process, a solvent is injected into the reservoir for a period of time before oil is produced from the well. Viscous fingering is a phenomena that characterizes several solvent-based processes for the recovery of heavy oil. A combined experimental and simulation study was conducted to characterize viscous fingering under heavy oil recovery conditions (high ratio of oil to solvent viscosity). Four experiments were conducted in heavy oil-saturated sand packs. Three involved injection of a miscible, liquid solvent at the bottom of the sand pack. The heavy oil in these experiments was displaced upwardly. The fourth experiment involved top-down injection of a gaseous solvent. The miscible liquid displacement was dominated by one solvent finger which broke through to a producing well at the other end of the sand pack. Breakthrough times were similar to that at lower viscosity. The fourth experiment showed fingering along with features of a gravity-driven VAPEX process. Key features of the experiment and realistic fingering patterns were numerically simulated using a commercial reservoir simulator. It was emphasized that accurate modelling of dispersion is necessary in matching the observed phenomena. The simulations should include the capillary effects because of their significance for gaseous fingering and the VAPEX processes. 17 refs., 2 tabs., 20 figs.

  16. Expanding solvent SAGD in heavy oil reservoirs

    Energy Technology Data Exchange (ETDEWEB)

    Govind, P.A. [Society of Petroleum Engineers, Canadian Section, Calgary, AB (Canada)]|[ConocoPhillips Canada Resources Corp., Calgary, AB (Canada); Das, S.; Wheeler, T.J. [Society of Petroleum Engineers, Richardson, TX (United States)]|[ConocoPhillips Co., Houston, TX (United States); Srinivasan, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Texas Univ., Austin, TX (United States)

    2008-10-15

    Steam assisted gravity drainage (SAGD) projects have proven effective for the recovery of oil and bitumen. Expanding solvent (ES) SAGD pilot projects have also demonstrated positive results of improved performance. This paper presented the results of a simulation study that investigated several important factors of the ES-SAGD process, including solvent types; concentration; operating pressure; and injection strategy. The objectives of the study were to examine the effectiveness of the ES-SAGD process in terms of production acceleration and energy requirements; to optimize solvent selection; to understand the effect of dilation in unconsolidated oil sands and the directional impact on reservoir parameters and oil production rate in ES-SAGD; and to understand the impact of operating conditions such as pressure, solvent concentration, circulation preheating period and the role of conduction heating and grid size in this process. The advantages of ES-SAGD over SAGD were also outlined. The paper presented results of sensitivity studies that were conducted on these four factors. Conclusions and recommendations for operating strategy were also offered. It was concluded that dilation is an important factor for SAGD performance at high operating pressure. 8 refs., 15 figs.

  17. Evaluation of the antioxidant and antibacterial properties of various solvents extracts of Annona squamosa L. leaves

    Directory of Open Access Journals (Sweden)

    Ghadir A. El-Chaghaby

    2014-04-01

    Full Text Available The present work was conducted aiming to evaluate the effect of different solvent extracts on the antioxidant and antibacterial activities of Annona squamosa L. leaves. Four solvents were chosen for the study namely; methanol 80%, acetone 50%, ethanol 50% and boiling water. Acetone and boiling water gave the highest extraction yields as compared to methanol and ethanol. Total phenolic contents of the four extracts were significantly different with acetone being the most efficient solvent and water being the least efficient one. Correlation coefficient between the total antioxidant and total phenolic content was found to be R2 = 0.89 suggesting the contribution of phenolic compounds of the extract by 89% to its total antioxidant activity. The extracts were capable of scavenging H2O2 in a range of 43–54%. Reducing power of the extracts increased by increasing their concentration. The extracts were found to exert low to moderate antibacterial activity compared to a standard antibacterial agent. The bacterial inhibition of the extracts was found to positively correlate with their phenolic contents.

  18. Phase equilibrium study of the binary systems (N-hexyl-3-methylpyridinium tosylate ionic liquid + water, or organic solvent)

    International Nuclear Information System (INIS)

    Domanska, Urszula; Krolikowski, Marek

    2011-01-01

    Highlights: → Synthesis, DSC, and measurements of phase equilibrium of N-hexyl-3-methylpyridinium tosylate. → Solvents used: water, alcohols, benzene, alkylbenzenes, and aliphatic hydrocarbons. → Correlation with UNIQUAC, Wilson and NRTL models. → Comparison with different tosylate-based ILs. - Abstract: The (solid + liquid) phase equilibrium (SLE) and (liquid + liquid) phase equilibrium (LLE) for the binary systems ionic liquid (IL) N-hexyl-3-methylpyridinium tosylate (p-toluenesulfonate), {([HM 3 Py][TOS] + water, or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol), or an aromatic hydrocarbon (benzene, toluene, or ethylbenzene, or propylbenzene), or an alkane (n-hexane, n-heptane, n-octane)} have been determined at ambient pressure using a dynamic method. Simple eutectic systems with complete miscibility in the liquid phase were observed for the systems involving water and alcohols. The phase equilibrium diagrams of IL and aromatic or aliphatic hydrocarbons exhibit eutectic systems with immiscibility in the liquid phase with an upper critical solution temperature as for most of the ILs. The correlation of the experimental data has been carried out using the UNIQUAC, Wilson and the non-random two liquid (NRTL) correlation equations. The results reported here have been compared with analogous phase diagrams reported by our group previously for systems containing the tosylate-based ILs.

  19. Comparative study of aqueous and solvent methods for cleaning metals

    International Nuclear Information System (INIS)

    Briggs, J.L.; Goad, H.A.

    1976-01-01

    Studies were performed to determine the comparative effectiveness of solvent and aqueous detergent methods for cleaning various metals. The metals investigated included 304L stainless steel, beryllium, uranium-6.5 wt percent niobium alloy, and unalloyed uranium ( 238 U). The studies were initiated in response to governmental regulations restricting the use of some chlorinated solvents. Results showed that aqueous detergent cleaning was more effective than solvents, i.e. trichloroethylene and methyl chloroform, for the removal of light industrial soils. The subsequent adoption of aqueous cleaning at this plant has facilitated waste disposal, which contributed to recorded economic savings. The controlled use of aqueous detergents is environmentally acceptable and has decreased the hazards of fire and toxicity that are generally associated with solvents. 8 tables, 15 figures

  20. Characteristics of indomethacin-saccharin (IMC-SAC) co-crystals prepared by an anti-solvent crystallization process.

    Science.gov (United States)

    Chun, Nan-Hee; Wang, In-Chun; Lee, Min-Jeong; Jung, Yun-Taek; Lee, Sangkil; Kim, Woo-Sik; Choi, Guang J

    2013-11-01

    The creation of co-crystals of various insoluble drug substances has been extensively investigated as a promising approach to improve their pharmaceutical performance. In this study, co-crystal powders of indomethacin and saccharin (IMC-SAC) were prepared by an anti-solvent (water) addition and compared with co-crystals by evaporation method. No successful synthesis of a pharmaceutical co-crystal powder via an anti-solvent approach has been reported. Among solvents examined, methanol was practically the only one that resulted in the formation of highly pure IMC-SAC co-crystal powders by anti-solvent approach. The mechanism of a preferential formation of IMC-SAC co-crystal to IMC was explained with two aspects: phase solubility diagram and solution complexation concept. Accordingly, the anti-solvent approach can be considered as a competitive route for producing pharmaceutical co-crystal powders with acceptable properties. Copyright © 2013 Elsevier B.V. All rights reserved.

  1. Polar aprotic solvent-water mixture as the medium for catalytic production of hydroxymethylfurfural (HMF) from bread waste.

    Science.gov (United States)

    Yu, Iris K M; Tsang, Daniel C W; Chen, Season S; Wang, Lei; Hunt, Andrew J; Sherwood, James; De Oliveira Vigier, Karine; Jérôme, François; Ok, Yong Sik; Poon, Chi Sun

    2017-12-01

    Valorisation of bread waste for hydroxymethylfurfural (HMF) synthesis was examined in dimethyl sulfoxide (DMSO)-, tetrahydrofuran (THF)-, acetonitrile (ACN)-, and acetone-water (1:1v/v), under heating at 140°C with SnCl 4 as the catalyst. The overall rate of the process was the fastest in ACN/H 2 O and acetone/H 2 O, followed by DMSO/H 2 O and THF/H 2 O due to the rate-limiting glucose isomerisation. However, the formation of levulinic acid (via rehydration) and humins (via polymerisation) was more significant in ACN/H 2 O and acetone/H 2 O. The constant HMF maxima (26-27mol%) in ACN/H 2 O, acetone/H 2 O, and DMSO/H 2 O indicated that the rates of desirable reactions (starch hydrolysis, glucose isomerisation, and fructose dehydration) relative to undesirable pathways (HMF rehydration and polymerisation) were comparable among these mediums. They also demonstrated higher selectivity towards HMF production over the side reactions than THF/H 2 O. This study differentiated the effects of polar aprotic solvent-water mediums on simultaneous pathways during biomass conversion. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Cesium Concentration in MCU Solvent

    International Nuclear Information System (INIS)

    Walker, D

    2006-01-01

    During Modular Caustic-Side Solvent Extraction (CSSX) Unit (MCU) operations, Cs-137 concentrations in product streams will vary depending on the location in the process and on the recent process conditions. Calculations of cesium concentrations under a variety of operating conditions reveal the following: (1) Under nominal operations with salt solution feed containing 1.1 Ci Cs-137 per gallon, the maximum Cs-137 concentration in the process will occur in the strip effluent (SE) and equal 15-16.5 Ci/gal. (2) Under these conditions, the majority of the solvent will contain 0.005 to 0.01 Ci/gal, with a limited portion of the solvent in the contactor stages containing ∼4 Ci/gal. (3) When operating conditions yield product near 0.1 Ci Cs-137/gal in the decontaminated salt solution (DSS), the SE cesium concentration will be the same or lower than in nominal operations, but majority of the stripped solvent will increase to ∼2-3 Ci/gal. (4) Deviations in strip and waste stream flow rates cause the largest variations in cesium content: (a) If strip flow rates deviate by -30% of nominal, the SE will contain ∼23 Ci/gal, although the cesium content of the solvent will increase to only 0.03 Ci/gal; (b) If strip flow rate deviates by -77% (i.e., 23% of nominal), the SE will contain 54 Ci/gal and solvent will contain 1.65 Ci/gal. At this point, the product DSS will just reach the limit of 0.1 Ci/gal, causing the DSS gamma monitors to alarm; and (c) Moderate (+10 to +30%) deviations in waste flow rate cause approximately proportional increases in the SE and solvent cesium concentrations. Recovery from a process failure due to poor cesium stripping can achieve any low cesium concentration required. Passing the solvent back through the contactors while recycling DSS product will produce a ∼70% reduction during one pass through the contactors (assuming the stripping D value is no worse than 0.36). If the solvent is returned to the solvent hold tank (containing additional

  3. The separation of stable water-in-oil emulsions

    International Nuclear Information System (INIS)

    Velicogna, D.; Koundakjiian, A.; Beausejour, I.

    1993-01-01

    Stable oil-in-water emulsions are a major problem in the recovery of spilled oils. Such emulsions can contain as little as 10% oil and can have properties very different from the original oils, making their storage and disposal difficult. These problems have led to experiments testing the feasibility of a process for separating these stable emulsions into dischargeable water and reusable oil. The technique investigated involves use of a recyclable solvent to remove the oil and subsequent distillation and/or membrane treatment to recover the oil and recycle the solvent. Results of preliminary tests show that stable water-in-oil emulsions can be separated quite readily with a regenerated solvent system. The only products of these systems are oil, which can be sent to a refinery, and dischargeable water. The recycled solvent can be used many times without any significant decrease in separation efficiency. In order to enhance the throughput of the system, a solvent vapor stripping method was invented. This stripping method also improves the quality of the products and the recycled solvent. Membrane methods can be used as a post-treatment for the produced water in order to achieve more adequate compliance with discharge limits. 4 refs., 3 figs., 5 tabs

  4. Iodine removing method in organic solvent

    International Nuclear Information System (INIS)

    Suzuki, Takeo; Sakurai, Manabu

    1988-01-01

    Purpose: To effectively remove iodine in an organic solvent to thereby remove iodine in the solvent that can be re-used or put to purning treatment. Method: Organic solvent formed from wastes of nuclear facilities is mixed with basic lead acetate, or silica gel or activated carbon incorporated with such a compound to adsorb iodine in the organic solvent to the basic lead acetate. Then, iodine in the organic solvent is removed by separating to eliminate the basic lead acetate adsorbing iodine from the organic solvent or by passing the organic solvent through a tower or column charged or pre-coated with silica gel or activated carbon incorporated with lead acetate. By using basic lead acetate as the adsorbents, iodine can effective by adsorbed and eliminated. Thus, the possibility of circumstantial release of iodine can be reduced upon reusing or burning treatment of the organic solvent. (Kamimura, M.)

  5. Sensibilidade do carrapato Boophilus microplus a solventes Sensibility of Boophilus microplus tick to solvents

    Directory of Open Access Journals (Sweden)

    Ana Carolina de Souza Chagas

    2003-02-01

    Full Text Available Os experimentos envolvendo o uso de acaricidas sintéticos ou naturais, geralmente necessitam da utilização de um solvente. Com a finalidade de verificar a sensibilidade do carrapato bovino Boophilus microplus a diferentes solventes, larvas e fêmeas ingurgitadas deste ectoparasito foram expostas a sete solventes em cinco diferentes concentrações, na ausência e presença de azeite de oliva. Os resultados mostraram que a utilização do azeite de oliva não produz resultados diferentes estatisticamente em testes de larvas com papel impregnado, fato não verificado em testes de imersão de adultos com compostos hidrofílicos. A mortalidade média causada pelos solventes foi menor nos testes com papel impregnado, aumentando nos testes de imersão de larvas e de adultos. Solventes de baixo peso molecular e pouca viscosidade como o álcool metílico e o álcool etílico, não interferiram na mortalidade média em testes biológicos de B. microplus, principalmente em concentrações inferiores a 76%.Experiments carried out with synthetic or natural acaricides usually use a solvent. To investigate the sensitivity of Boophilus microplus cattle tick to different solvents, larvae and engorged female were subjected to seven solvents in five different concentrations. It was done in the presence and absence of olive oil. The results showed that the utilization of olive oil doesn't produce different statistical results in impregnated paper larvae test. It did not happen in adults immersion test with hydrophilic compounds. The mean mortality caused by solvents was small in impregnated paper larvae test, increasing in immersion tests of larvae and adults. Solvents with low molecular weight and viscosity like ethyl alcohol and methyl alcohol did not cause interference in the mortality of B. microplus in biological tests, mainly in concentrations below 76%.

  6. Hydrogenation of Phenol over Pt/CNTs: The Effects of Pt Loading and Reaction Solvents

    OpenAIRE

    Feng Li; Bo Cao; Wenxi Zhu; Hua Song; Keliang Wang; Cuiqin Li

    2017-01-01

    Carbon nanotubes (CNTs)-supported Pt nanoparticles were prepared with selective deposition of Pt nanoparticles inside and outside CNTs (Pt–in/CNTs and Pt–out/CNTs). The effects of Pt loading and reaction solvents on phenol hydrogenation were investigated. The Pt nanoparticles in Pt–in/CNTs versus Pt–out/CNTs are smaller and better dispersed. The catalytic activity and reuse stability toward phenol hydrogenation both improved markedly. The dichloromethane–water mixture as the reaction solvent,...

  7. Validation of a UV Spectrometric Method for the Assay of Tolfenamic Acid in Organic Solvents

    Directory of Open Access Journals (Sweden)

    Sofia Ahmed

    2015-01-01

    Full Text Available The present study has been carried out to validate a UV spectrometric method for the assay of tolfenamic acid (TA in organic solvents. TA is insoluble in water; therefore, a total of thirteen commonly used organic solvents have been selected in which the drug is soluble. Fresh stock solutions of TA in each solvent in a concentration of 1 × 10−4 M (2.62 mg% were prepared for the assay. The method has been validated according to the guideline of International Conference on Harmonization and parameters like linearity, range, accuracy, precision, sensitivity, and robustness have been studied. Although the method was found to be efficient for the determination of TA in all solvents on the basis of statistical data 1-octanol, followed by ethanol and methanol, was found to be comparatively better than the other studied solvents. No change in the stock solution stability of TA has been observed in each solvent for 24 hours stored either at room (25±1°C or at refrigerated temperature (2–8°C. A shift in the absorption maxima has been observed for TA in various solvents indicating drug-solvent interactions. The studied method is simple, rapid, economical, accurate, and precise for the assay of TA in different organic solvents.

  8. Initiate test loop irradiations of ALSEP process solvent

    Energy Technology Data Exchange (ETDEWEB)

    Peterman, Dean R. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Olson, Lonnie G. [Idaho National Lab. (INL), Idaho Falls, ID (United States); McDowell, Rocklan G. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2014-09-01

    This report describes the initial results of the study of the impacts of gamma radiolysis upon the efficacy of the ALSEP process and is written in completion of milestone M3FT-14IN030202. Initial irradiations, up to 100 kGy absorbed dose, of the extraction section of the ALSEP process have been completed. The organic solvent used for these experiments contained 0.05 M TODGA and 0.75 M HEH[EHP] dissolved in n-dodecane. The ALSEP solvent was irradiated while in contact with 3 M nitric acid and the solutions were sparged with compressed air in order to maintain aerated conditions. The irradiated phases were used for the determination of americium and europium distribution ratios as a function of absorbed dose for the extraction and stripping conditions. Analysis of the irradiated phases in order to determine solvent composition as a function of absorbed dose is ongoing. Unfortunately, the failure of analytical equipment necessary for the analysis of the irradiated samples has made the consistent interpretation of the analytical results difficult. Continuing work will include study of the impacts of gamma radiolysis upon the extraction of actinides and lanthanides by the ALSEP solvent and the stripping of the extracted metals from the loaded solvent. The irradiated aqueous and organic phases will be analyzed in order to determine the variation in concentration of solvent components with absorbed gamma dose. Where possible, radiolysis degradation product will be identified.

  9. Next Generation Solvent Development for Caustic-Side Solvent Extraction of Cesium

    Energy Technology Data Exchange (ETDEWEB)

    Moyer, Bruce A. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Birdwell, Joseph F. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bonnesen, Peter V. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bruffey, Stephanie [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

    2014-03-01

    This report summarizes the FY 2010 and 2011 accomplishments at Oak Ridge National Laboratory (ORNL) in developing the Next Generation Caustic-Side Solvent Extraction (NG-CSSX) process, referred to commonly as the Next Generation Solvent (NGS), under funding from the U.S. Department of Energy, Office of Environmental Management (DOE-EM), Office of Technology Innovation and Development. The primary product of this effort is a process solvent and preliminary flowsheet capable of meeting a target decontamination factor (DF) of 40,000 for worst-case Savannah River Site (SRS) waste with a concentration factor of 15 or higher in the 18-stage equipment configuration of the SRS Modular Caustic-Side Solvent Extraction Unit (MCU). In addition, the NG-CSSX process may be readily adapted for use in the SRS Salt Waste Processing Facility (SWPF) or in supplemental tank-waste treatment at Hanford upon appropriate solvent or flowsheet modifications. Efforts in FY 2010 focused on developing a solvent composition and process flowsheet for MCU implementation. In FY 2011 accomplishments at ORNL involved a wide array of chemical-development activities and testing up through single-stage hydraulic and mass-transfer tests in 5-cm centrifugal contactors. Under subcontract from ORNL, Argonne National Laboratory (ANL) designed a preliminary flowsheet using ORNL cesium distribution data, and Tennessee Technological University confirmed a chemical model for cesium distribution ratios (DCs) as a function of feed composition. Inter laboratory efforts were coordinated with complementary engineering tests carried out (and reported separately) by personnel at Savannah River National Laboratory (SRNL) and Savannah River Remediation (SRR) with helpful advice by Parsons Engineering and General Atomics on aspects of possible SWPF implementation.

  10. Selection and design of solvents

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    and design of solvents will be presented together with application examples. The selection problem is defined as finding known chemicals that match the desired functions of a solvent for a specified set of applications. The design problem is defined as finding the molecular structure (or mixture of molecules....... With increasing interest on issues such as waste, sustainability, environmental impact and green chemistry, the selection and design of solvents have become important problems that need to be addressed during chemical product-process design and development. Systematic methods and tools suitable for selection......) that match the desired functions of a solvent for a specified set of applications. Use of organic chemicals and ionic liquids as solvents will be covered....

  11. Mass Proportion, Bioactive Compounds and Antioxidant Capacity of Carrot Peel as Affected by Various Solvents

    Directory of Open Access Journals (Sweden)

    Van Tang Nguyen

    2016-11-01

    Full Text Available The aim of this study was to determine the mass proportion of carrot root and the effects of four various solvents (methanol, water, ethanol and hexane on the contents of total phenolics and saponins as well as antioxidant capacity of carrot peel to identify an optimal solvent for effective extraction of bioactive compounds from carrot peel for further investigation. The results showed that carrot root consisted of body, heads and peel with their mass proportion of 83.19%, 5.01% and 14.19% by fresh weight, respectively. Among four solvents tested, methanol obtained the highest levels of extraction yield (54.02% by dry weight, total phenolic content (9.02 mg GAE/g dry weight and antioxidant capacity (DPPH radical scavenging capacity, cupric ion reducing antioxidant capacity, and ferric reducing antioxidant power from carrot peel, while water extracted the highest content of saponins (272.9 mg EE/g dry weight and possessed the maximum ABTS radical scavenging capacity. Therefore, methanol and water are considered for effective extraction of phenolics and saponins from carrot peel, respectively. The phenolic/saponin-enriched extracts are potential sources for further applications in the healthy food and/or pharmaceutical industries.

  12. Psychomotor Effects of Mixed Organic Solvents on Rubber Workers

    Directory of Open Access Journals (Sweden)

    O Aminian

    2014-04-01

    Full Text Available Background: Exposure to organic solvents is common among workers. Objective: To assess neurobehavioral effects of long-term exposure to organic solvents among rubber workers in Tehran, Iran. Methods: Across-sectional study was conducted on 223 employees of a rubber industry. The participants completed a data collection sheet on their occupational and medical history, and demographic characteristics including age, work experience, education level; they performed 6 psychiatric tests on the neurobehavioral core test battery (NCTB that measure simple reaction time, short-term memory (digit span, Benton, eye-hand coordination (Purdue pegboard, pursuit aiming, and perceptual speed (digit symbol. Results: Workers exposed and not exposed to organic solvents had similar age and education distribution. The mean work experience of the exposed and non-exposed workers was 5.9 and 4.4 years, respectively. The exposed workers had a lower performance compared to non-exposed workers in all psychomotor tests. After controlling for the confounders by logistic regression analysis, it was found that exposure to organic solvents had a significant effect on the results of digit symbols, digit span, Benton, aiming, and simple reaction time tests. No significant effect was observed in pegboard test. Conclusion: Occupational exposure to organic solvent can induce subtle neurobehavioral changes among workers exposed to organic solvents; therefore, periodical evaluation of the central nervous system by objective psychomotor tests is recommended among those who are chronically exposed to organic solvents.

  13. Occupational exposure to organic solvents and sleep-disordered breathing.

    Science.gov (United States)

    Ulfberg, J; Carter, N; Talbäck, M; Edling, C

    1997-01-01

    To investigate whether people with occupational exposure to organic solvents have a higher prevalence of obstructive sleep apnea syndrome (OSAS) than the general population and to examine the relationship between snoring and exposure to organic solvents. Consecutive patients, aged 30-64 years, referred during a 3-year period to the sleep laboratory at Avesta Hospital, Sweden, because of suspected OSAS made up the patient groups. Following admission, patients underwent a simplified sleep apnea investigation and were divided into two groups, OSAS (n = 320) and snorers (n = 443). A random sample of 296 men and 289 women aged 30-64 years obtained from a register of all country residents maintained by the county tax authority served as referents (controls). Both patients and referents responded to two questionnaires, including questions about occupation, exposure to organic solvents, and other chemical and physical agents. Men with OSAS or snoring and women with snoring had more often been occupationally exposed to organic solvents than the referents, showing an almost twofold increase in risk for those exposed during whole workdays. For men, the risk of OSAS or snoring increased with increasing exposure. The result indicates that occupational exposure to organic solvents might cause sleep apnea. A new observation is that even snoring could be caused by exposure to organic solvents. It is important to elucidate whether exposure to organic solvents is a cause of OSAS, because such a finding may have important implications for prevention and treatment of sleep disturbances.

  14. Substitution of Organic Solvents - a Way to improve Working Environment and reduce Emissions to the Atmosphere

    DEFF Research Database (Denmark)

    Jacobsen, Thomas

    1996-01-01

    solvents as cleaning agents has been reached. However, some barriers to this substitution process, are found outside the printing companies. In designing of machines and auxiliary equipment, the manufacturers must take into account, that cleaning with non-volatile agents should be possible. Even a rather...... the process in order to omit the solvents or to use water-based products. In cases, where a change to water-based is not evident, improvements can be reached by using non-volatile, low-toxic products, typically esters of fatty acids from vegetable oils. In offset printing a drastic reduction of use of organic...

  15. Hazardous solvent substitution

    International Nuclear Information System (INIS)

    Twitchell, K.E.

    1995-01-01

    This article is an overview of efforts at INEL to reduce the generation of hazardous wastes through the elimination of hazardous solvents. To aid in their efforts, a number of databases have been developed and will become a part of an Integrated Solvent Substitution Data System. This latter data system will be accessible through Internet

  16. N-terminal diproline and charge group effects on the stabilization of helical conformation in alanine-based short peptides: CD studies with water and methanol as solvent.

    Science.gov (United States)

    Goyal, Bhupesh; Srivastava, Kinshuk Raj; Durani, Susheel

    2017-06-01

    Protein folding problem remains a formidable challenge as main chain, side chain and solvent interactions remain entangled and have been difficult to resolve. Alanine-based short peptides are promising models to dissect protein folding initiation and propagation structurally as well as energetically. The effect of N-terminal diproline and charged side chains is assessed on the stabilization of helical conformation in alanine-based short peptides using circular dichroism (CD) with water and methanol as solvent. A1 (Ac-Pro-Pro-Ala-Lys-Ala-Lys-Ala-Lys-Ala-NH 2 ) is designed to assess the effect of N-terminal homochiral diproline and lysine side chains to induce helical conformation. A2 (Ac-Pro-Pro-Glu-Glu-Ala-Ala-Lys-Lys-Ala-NH 2 ) and A3 (Ac-dPro-Pro-Glu-Glu-Ala-Ala-Lys-Lys-Ala-NH 2 ) with N-terminal homochiral and heterochiral diproline, respectively, are designed to assess the effect of Glu...Lys (i, i + 4) salt bridge interactions on the stabilization of helical conformation. The CD spectra of A1, A2 and A3 in water manifest different amplitudes of the observed polyproline II (PPII) signals, which indicate different conformational distributions of the polypeptide structure. The strong effect of solvent substitution from water to methanol is observed for the peptides, and CD spectra in methanol evidence A2 and A3 as helical folds. Temperature-dependent CD spectra of A1 and A2 in water depict an isodichroic point reflecting coexistence of two conformations, PPII and β-strand conformation, which is consistent with the previous studies. The results illuminate the effect of N-terminal diproline and charged side chains in dictating the preferences for extended-β, semi-extended PPII and helical conformation in alanine-based short peptides. The results of the present study will enhance our understanding on stabilization of helical conformation in short peptides and hence aid in the design of novel peptides with helical structures. Copyright © 2017 European Peptide

  17. Action of solvents on torbanite and the nature of extracted products

    Energy Technology Data Exchange (ETDEWEB)

    Dulhunty, J A

    1943-01-01

    Tests were made on torbanite with polar and nonpolar solvents under various conditions. Torbanite undergoes no change when heated below 250/sup 0/C, but depolymerization of the organic matter, absorption of solvent, and swelling and softening of the torbanite occurred between 250 and 300/sup 0/C, although no appreciable quantity of soluble product was formed. Between 300 and 350/sup 0/C depolymerization continued and more solvent was absorbed, which caused swelling, softening, and partial breakdown of the physical structure of torbanite. The intimate mixture of torbanite and solvent produced a jellylike mass, which could not be filtered. Continued heating between 350 and 400/sup 0/C caused the organic matter to dissolve in the solvent and produced a complete breakdown in the physical structure of the torbanite. The extracts consisted largely of heavy paraffin compounds, including waxes.

  18. Organic Solvent Tropical Report

    International Nuclear Information System (INIS)

    COWLEY, W.L.

    2000-01-01

    This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an unmitigated organic solvent fire is within risk evaluation guidelines

  19. Solvent-mediated self-assembly of hexadecanethiol on GaAs (0 0 1)

    International Nuclear Information System (INIS)

    Huang, Xiaohuan; Dubowski, Jan J.

    2014-01-01

    Graphical abstract: - Highlights: • Outstanding quality hexadecanethiol self-assembled monolayers (HDT SAM) produced on GaAs (0 0 1) due to the mediated role of water in an alcoholic environment. • HDT SAM formed in chloroform exhibit excellent electronic passivation properties in contrast to their structural characteristics. • Low dielectric constant solvents do not necessary provide conditions advantageous for the formation of high quality alkanethiol SAM. • Photoluminescence emitting materials allow to investigate the mechanisms of both electronic and chemical passivation and, thus, they are an excellent platform for studying the mechanisms of SAM formation on solid substrates. - Abstract: We have investigated the influence of solvents on the quality of hexadecanethiol (HDT) self-assembled monolayers (SAM) formed on GaAs (0 0 1) in chloroform, ethanol and ethanol/water 1:1 characterized by their increasing dielectric constants from 4.8 (chloroform) to 24.5 (ethanol) and water (80.1). Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) data show that the incubation in ethanol/water 1:1 solution creates conditions favouring inter-molecular interaction leading to the formation of an outstanding quality HDT SAM on GaAs (0 0 1). Incubation in low-dielectric constant solvents is not offering advantageous conditions for growing HDT SAM on GaAs. The chloroform environment, while weakening the thiol–thiol interaction, induces the oxidation of the GaAs surface and, in particular, formation of Ga 2 O 3 . This reduces the concentration of surface defects responsible for non-radiative recombination and leads to an enhanced photoluminescence emission, despite the fact that HDT SAM formed in chloroform are highly disordered, exhibiting the worst chemical passivation among the investigated samples

  20. Effects of solvent evaporation time on immediate adhesive properties of universal adhesives to dentin.

    Science.gov (United States)

    Luque-Martinez, Issis V; Perdigão, Jorge; Muñoz, Miguel A; Sezinando, Ana; Reis, Alessandra; Loguercio, Alessandro D

    2014-10-01

    To evaluate the microtensile bond strengths (μTBS) and nanoleakage (NL) of three universal or multi-mode adhesives, applied with increasing solvent evaporation times. One-hundred and forty caries-free extracted third molars were divided into 20 groups for bond strength testing, according to three factors: (1) Adhesive - All-Bond Universal (ABU, Bisco, Inc.), Prime&Bond Elect (PBE, Dentsply), and Scotchbond Universal Adhesive (SBU, 3M ESPE); (2) Bonding strategy - self-etch (SE) or etch-and-rinse (ER); and (3) Adhesive solvent evaporation time - 5s, 15s, and 25s. Two extra groups were prepared with ABU because the respective manufacturer recommends a solvent evaporation time of 10s. After restorations were constructed, specimens were stored in water (37°C/24h). Resin-dentin beams (0.8mm(2)) were tested at 0.5mm/min (μTBS). For NL, forty extracted molars were randomly assigned to each of the 20 groups. Dentin disks were restored, immersed in ammoniacal silver nitrate, sectioned and processed for evaluation under a FESEM in backscattered mode. Data from μTBS were analyzed using two-way ANOVA (adhesive vs. drying time) for each strategy, and Tukey's test (α=0.05). NL data were computed with non-parametric tests (Kruskal-Wallis and Mann-Whitney tests, α=0.05). Increasing solvent evaporation time from 5s to 25s resulted in statistically higher mean μTBS for all adhesives when used in ER mode. Regarding NL, ER resulted in greater NL than SE for each of the evaporation times regardless of the adhesive used. A solvent evaporation time of 25s resulted in the lowest NL for SBU-ER. Residual water and/or solvent may compromise the performance of universal adhesives, which may be improved with extended evaporation times. Copyright © 2014 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  1. Solvent-dependent transformation of aflatoxin B1 in soil.

    Science.gov (United States)

    Starr, James M; Rushing, Blake R; Selim, Mustafa I

    2017-08-01

    To date, all studies of aflatoxin B 1 (AFB 1 ) transformation in soil or in purified mineral systems have identified aflatoxins B 2 (AFB 2 ) and G 2 (AFG 2 ) as the primary transformation products. However, identification in these studies was made using thin layer chromatography which has relatively low resolution, and these studies did not identify a viable mechanism by which such transformations would occur. Further, the use of methanol as the solvent delivery vehicle in these studies may have contributed to formation of artifactual transformation products. In this study, we investigated the role of the solvent vehicle in the transformation of AFB 1 in soil. To do this, we spiked soils with AFB 1 dissolved in water (93:7, water/methanol) or methanol and used HPLC-UV and HPLC-MS to identify the transformation products. Contrasting previous published reports, we did not detect AFB 2 or AFG 2 . In an aqueous-soil environment, we identified aflatoxin B 2a (AFB 2a ) as the single major transformation product. We propose that AFB 2a is formed from hydrolysis of AFB 1 with the soil acting as an acid catalyst. Alternatively, when methanol was used, we identified methoxy aflatoxin species likely formed via acid-catalyzed addition of methanol to AFB 1 . These results suggest that where soil moisture is adequate, AFB 1 is hydrolyzed to AFB 2a and that reactive organic solvents should be avoided when replicating natural conditions to study the fate of AFB 1 in soil.

  2. Effective recovery of poly-β-hydroxybutyrate (PHB) biopolymer from Cupriavidus necator using a novel and environmentally friendly solvent system.

    Science.gov (United States)

    Fei, Tao; Cazeneuve, Stacy; Wen, Zhiyou; Wu, Lei; Wang, Tong

    2016-05-01

    This work demonstrates a significant advance in bioprocessing for a high-melting lipid polymer. A novel and environmental friendly solvent mixture, acetone/ethanol/propylene carbonate (A/E/P, 1:1:1 v/v/v) was identified for extracting poly-hydroxybutyrate (PHB), a high-value biopolymer, from Cupriavidus necator. A set of solubility curves of PHB in various solvents was established. PHB recovery of 85% and purity of 92% were obtained from defatted dry biomass (DDB) using A/E/P. This solvent mixture is compatible with water, and from non-defatted wet biomass, PHB recovery of 83% and purity of 90% were achieved. Water and hexane were evaluated as anti-solvents to assist PHB precipitation, and hexane improved recovery of PHB from biomass to 92% and the purity to 93%. A scale-up extraction and separation reactor was designed, built and successfully tested. Properties of PHB recovered were not significantly affected by the extraction solvent and conditions, as shown by average molecular weight (1.4 × 10(6) ) and melting point (175.2°C) not being different from PHB extracted using chloroform. Therefore, this biorenewable solvent system was effective and versatile for extracting PHB biopolymers. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:678-685, 2016. © 2016 American Institute of Chemical Engineers.

  3. Particle size-controllable microwave-assisted solvothermal synthesis of the high-voltage cathode material LiCoPO4 using water/ethylene glycol solvent blends

    Science.gov (United States)

    Ludwig, Jennifer; Haering, Dominik; Doeff, Marca M.; Nilges, Tom

    2017-03-01

    Particle size-tuned platelets of the high-voltage cathode material LiCoPO4 for Li-ion batteries have been synthesized by a simple one-step microwave-assisted solvothermal process using an array of water/ethylene glycol (EG) solvent mixtures. Particle size control was achieved by altering the concentration of the EG co-solvent in the mixture between 0 and 100 vol%, with amounts of 0-80 vol% EG producing single phase, olivine-type LiCoPO4. The particle sizes of the olivine materials were significantly reduced from about 1.2 μm × 1.2 μm × 500 nm (0 vol% EG) to 200 nm × 100 nm × 50 nm (80 vol% EG) with increasing EG content, while specific surface areas increased from 2 to 13 m2 g-1. The particle size reduction could mainly be attributed to the modified viscosities of the solvent blends. Owing to the soft template effect of EG, the crystals exhibited the smallest dimensions along the [010] direction of the Li diffusion pathways in the olivine crystal structure, resulting in enhanced lithium diffusion properties. The relationship between the synthesis, crystal properties and electrochemical performance was further elucidated, indicating that the electrochemical performances of the as-prepared materials mainly depend on the solvent composition and the respective particle size range. LiCoPO4 products obtained from reaction media with low and high EG contents exhibited good electrochemical performances (initial discharge capacities of 87-124 mAh g-1 at 0.1 C), whereas materials made from medium EG concentrations (40-60 vol% EG) showed the highest capacities and gravimetric energy densities (up to 137 mAh g-1 and 658 Wh kg-1 at 0.1 C), excellent rate capabilities, and cycle life.

  4. Dispersing surface-modified imogolite nanotubes in polar and non-polar solvents

    Science.gov (United States)

    Li, Ming; Brant, Jonathan A.

    2018-02-01

    Furthering the development of nanocomposite structures, namely membranes for water treatment applications, requires that methods be developed to ensure nanoparticle dispersion in polar and non-polar solvents, as both are widely used in associated synthesis techniques. Here, we report on a two-step method to graft polyvinylpyrrolidone (PVP), and a one-step method for octadecylphosphonic acid (OPA), onto the outer surfaces of imogolite nanotubes. The goal of these approaches was to improve and maintain nanotube dispersion in polymer compatible polar and non-polar solvents. The PVP coating modified the imogolite surface charge from positive to weakly negative at pH ≤ 9; the OPA made it weakly positive at acidic pH values to negative at pH ≥ 7. The PVP surface coating stabilized the nanotubes through steric hindrance in polar protic, dipolar aprotic, and chloroform. In difference to the PVP, the OPA surface coating allowed the nanotubes to be dispersed in n-hexane and chloroform, but not in the polar solvents. The lack of miscibility in the polar solvents, as well as the better dispersion in n-hexane, was attributed to the stronger hydrophobicity of the OPA polymer relative to the PVP. [Figure not available: see fulltext.

  5. Method for obtaining water-free or largely water-free formic acid. Verfahren zur Gewinnung von wasserfreier oder weitgehend wasserfreier Ameisensaeure

    Energy Technology Data Exchange (ETDEWEB)

    Wolf, D; Schmidt, R; Block, U; Schoenmakers, H; Bott, K; Kaibel, G

    1980-10-23

    The formic acid was prepared by hydrolysis of methyl formate, distillation of methanol and methyl formate from the hydrolyzate, extraction of the residue with a solvent, e.g., a carboxamide, distillation of the extract containing solvent, formic acid, and water to remove all or most of the water and part of the formic acid at the head of the column, and separation of the extraction solvent from the product.

  6. Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.

    Science.gov (United States)

    Turan, Başak; Selçuki, Cenk

    2014-09-01

    Amino acids are constituents of proteins and enzymes which take part almost in all metabolic reactions. Glutamic acid, with an ability to form a negatively charged side chain, plays a major role in intra and intermolecular interactions of proteins, peptides, and enzymes. An exhaustive conformational analysis has been performed for all eight possible forms at B3LYP/cc-pVTZ level. All possible neutral, zwitterionic, protonated, and deprotonated forms of glutamic acid structures have been investigated in solution by using polarizable continuum model mimicking water as the solvent. Nine families based on the dihedral angles have been classified for eight glutamic acid forms. The electrostatic effects included in the solvent model usually stabilize the charged forms more. However, the stability of the zwitterionic form has been underestimated due to the lack of hydrogen bonding between the solute and solvent; therefore, it is observed that compact neutral glutamic acid structures are more stable in solution than they are in vacuum. Our calculations have shown that among all eight possible forms, some are not stable in solution and are immediately converted to other more stable forms. Comparison of isoelectronic glutamic acid forms indicated that one of the structures among possible zwitterionic and anionic forms may dominate over the other possible forms. Additional investigations using explicit solvent models are necessary to determine the stability of charged forms of glutamic acid in solution as our results clearly indicate that hydrogen bonding and its type have a major role in the structure and energy of conformers.

  7. Systemic study of solvent-assisted active loading of gambogic acid into liposomes and its formulation optimization for improved delivery.

    Science.gov (United States)

    Tang, Wei-Lun; Tang, Wei-Hsin; Szeitz, Andras; Kulkarni, Jayesh; Cullis, Pieter; Li, Shyh-Dar

    2018-06-01

    The solvent-assisted active loading technology (SALT) was developed for encapsulating a water insoluble weak base into the liposomal core in the presence of 5% DMSO. In this study, we further examined the effect of various water miscible solvents in promoting active loading of other types of drugs into liposomes. To achieve complete drug loading, the amount of solvent required must result in complete drug solubilization and membrane permeability enhancement, but must be below the threshold that induces liposomal aggregation or causes bilayer disruption. We then used the SALT to load gambogic acid (GA, an insoluble model drug that shows promising anticancer effect) into liposomes, and optimized the loading gradient and lipid composition to prepare a stable formulation (Lipo-GA) that displayed >95% drug retention after incubation with serum for 3 days. Lipo-GA contained a high drug-to-lipid ratio of 1/5 (w/w) with a mean particle size of ∼75 nm. It also displayed a prolonged circulation half-life (1.5 h vs. 18.6 h) and enhanced antitumor activity in two syngeneic mice models compared to free GA. Particularly, complete tumor regression was observed in the EMT6 tumor model for 14 d with significant inhibition of multiple oncogenes including HIF-1α, VEGF-A, STAT3, BCL-2, and NF-κB. Copyright © 2018 Elsevier Ltd. All rights reserved.

  8. The effects of esterified solvents on the diffusion of a model compound across human skin: an ATR-FTIR spectroscopic study.

    Science.gov (United States)

    McAuley, W J; Chavda-Sitaram, S; Mader, K T; Tetteh, J; Lane, M E; Hadgraft, J

    2013-04-15

    Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy has been used to investigate the effects of three fatty acid esters on skin permeation. Propylene glycol diperlargonate (DPPG), isopropyl myristate (IPM) and isostearyl isostearate (ISIS) were selected as pharmaceutically relevant solvents with a range of lipophilicities and cyanophenol (CNP) was used as a model drug. The resultant data were compared with that obtained when water was used as the solvent. The diffusion of CNP, DPPG and IPM across epidermis was successfully described by a Fickian model. When ISIS was used as a solvent Fickian behaviour was only obtained across isolated stratum corneum suggesting that the hydrophilic layers of the epidermis interfere with the permeation of the hydrophobic ISIS. The diffusion coefficients of CNP across epidermis in the different solvents were not significantly different. Using chemometric data analysis diffusion profiles for the solvents were deconvoluted from that of the skin and modelled. Each of these solvents was found to diffuse at a faster rate across the skin than CNP. DPPG considerably increased the concentration of CNP in the stratum corneum in comparison with the other solvents indicating strong penetration enhancer potential. In contrast IPM produced a similar CNP concentration in the stratum corneum to water with ISIS resulting in a lower CNP concentration suggesting negligible enhancement and penetration retardation effects for these two solvents respectively. Copyright © 2013 Elsevier B.V. All rights reserved.

  9. Evaluation of the bottom water reservoir VAPEX process

    Energy Technology Data Exchange (ETDEWEB)

    Frauenfeld, T.W.J.; Jossy, C.; Kissel, G.A. [Alberta Research Council, Devon, AB (Canada); Rispler, K. [Saskatchewan Research Council, Saskatoon, SK (Canada)

    2004-07-01

    The mobilization of viscous heavy oil requires the dissolution of solvent vapour into the oil as well as the diffusion of the dissolved solvent into the virgin oil. Vapour extraction (VAPEX) is an enhanced oil recovery (EOR) process which involves injecting a solvent into the reservoir to reduce the viscosity of hydrocarbons. This paper describes the contribution of the Alberta Research Council to solvent-assisted oil recovery technology. The bottom water process was also modelled to determine its feasibility for a field-scale oil recovery scheme. Several experiments were conducted in an acrylic visual model in which Pujol and Boberg scaling were used to produce a lab model scaling a field process. The model simulated a slice of a 30 metre thick reservoir, with a 10 metre thick bottom water zone, containing two horizontal wells (25 metres apart) at the oil water interface. The experimental rates were found to be negatively affected by continuous low permeability layers and by oil with an initial gas content. In order to achieve commercial oil recovery rates, the bottom water process must be used to increase the surface area exposed to solvents. A large oil water interface between the wells provides contact for solvent when injecting gas at the interface. High production rates are therefore possible with appropriate well spacing. 11 refs., 4 tabs., 16 figs.

  10. Selective metal-vapor deposition on solvent evaporated polymer surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, Koji; Tsujioka, Tsuyoshi, E-mail: tsujioka@cc.osaka-kyoiku.ac.jp

    2015-12-31

    We report a selective metal-vapor deposition phenomenon based on solvent printing and evaporation on polymer surfaces and propose a method to prepare fine metal patterns using maskless vacuum deposition. Evaporation of the solvent molecules from the surface caused large free volumes between surface polymer chains and resulted in high mobility of the chains, enhancing metal-vapor atom desorption from the surface. This phenomenon was applied to prepare metal patterns on the polymer surface using solvent printing and maskless metal vacuum deposition. Metal patterns with high resolution of micron scale were obtained for various metal species and semiconductor polymer substrates including poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] and poly(3-hexylthiophene-2,5-diyl). - Highlights: • Selective metal-vapor deposition using solvent evaporation on polymer was attained. • Metal patterns with high resolution were obtained for various metal species. • This method can be applied to achieve fine metal-electrodes for polymer electronics.

  11. Water as a solute in aprotic dipolar solvents. 2. D2O-H2O solute isotope effects on the enthalpy of water dissolution in nitromethane, acetonitrile and propylene carbonate at 298.15 K

    International Nuclear Information System (INIS)

    Ivanov, Evgeniy V.; Smirnov, Valeriy I.

    2010-01-01

    The enthalpies of solution of ordinary (H 2 O) and heavy (D 2 O) water in nitromethane (NM), acetonitrile (ACN) and propylene carbonate (PC) were measured calorimetrically at 298.15 K. Standard (at the infinite dilution) enthalpies of solution and solvation, along with D 2 O-H 2 O solute isotope effects on the quantities in question, were calculated. The enthalpies of solution of water H/D isotopologues were found to be positive by sign and substantially increasing in magnitude on going from ACN and PC to NM, whereas the corresponding positive solute H/D isotope effect changes in a consequence: NM > ACN > PC. The qualitative interrelations between the enthalpy-isotopic effect of dissolution (solvation) of water and the electron-accepting/donating ability of aprotic dipolar solvent (within a series considered) were found.

  12. Comparative responses of river biofilms at the community level to common organic solvent and herbicide exposure.

    Science.gov (United States)

    Paule, A; Roubeix, V; Swerhone, G D W; Roy, J; Lauga, B; Duran, R; Delmas, F; Paul, E; Rols, J L; Lawrence, J R

    2016-03-01

    Residual pesticides applied to crops migrate from agricultural lands to surface and ground waters. River biofilms are the first aquatic non-target organisms which interact with pesticides. Therefore, ecotoxicological experiments were performed at laboratory scale under controlled conditions to investigate the community-level responses of river biofilms to a chloroacetanilide herbicide (alachlor) and organic solvent (methanol) exposure through the development referenced to control. Triplicate rotating annular bioreactors, inoculated with river water, were used to cultivate river biofilms under the influence of 1 and 10 μg L(-1) of alachlor and 25 mg L(-1) of methanol. For this purpose, functional (thymidine incorporation and carbon utilization spectra) and structural responses of microbial communities were assessed after 5 weeks of development. Structural aspects included biomass (chlorophyll a, confocal laser scanning microscopy) and composition (fluor-conjugated lectin binding, molecular fingerprinting, and diatom species composition). The addition of alachlor resulted in a significant reduction of bacterial biomass at 1 μg L(-1), whereas at 10 μg L(-1), it induced a significant reduction of exopolymer lectin binding, algal, bacterial, and cyanobacterial biomass. However, there were no changes in biofilm thickness or thymidine incorporation. No significant difference between the bacterial community structures of control and alachlor-treated biofilms was revealed by terminal restriction fragment length polymorphism (T-RFLP) analyses. However, the methanol-treated bacterial communities appeared different from control and alachlor-treated communities. Moreover, methanol treatment resulted in an increase of bacterial biomass and thymidine incorporation as well. Changes in dominant lectin binding suggested changes in the exopolymeric substances and community composition. Chlorophyll a and cyanobacterial biomass were also altered by methanol. This study suggested

  13. Conformational isomerism of phenolic procyanidins: preferred conformations in organic solvents and water

    Science.gov (United States)

    Tsutomu Hatano; Richard W. Hemingway

    1997-01-01

    NMR studies of catechin-{4α→8)-epicatechin (I) and catechin-{4α→8)-catechin (2) provided complete assignment of the proton and carbon resonances for both the more extended and compact conformers in the free phenolic form. When 1 is in organic solvents, the more extended rotamer is preferred over the more compact rotamer (10:7), but...

  14. Ionic Liquids in Selective Oxidation: Catalysts and Solvents.

    Science.gov (United States)

    Dai, Chengna; Zhang, Jie; Huang, Chongpin; Lei, Zhigang

    2017-05-24

    Selective oxidation has an important role in environmental and green chemistry (e.g., oxidative desulfurization of fuels and oxidative removal of mercury) as well as chemicals and intermediates chemistry to obtain high-value-added special products (e.g., organic sulfoxides and sulfones, aldehydes, ketones, carboxylic acids, epoxides, esters, and lactones). Due to their unique physical properties such as the nonvolatility, thermal stability, nonexplosion, high polarity, and temperature-dependent miscibility with water, ionic liquids (ILs) have attracted considerable attention as reaction solvents and media for selective oxidations and are considered as green alternatives to volatile organic solvents. Moreover, for easy separation and recyclable utilization, IL catalysts have attracted unprecedented attention as "biphasic catalyst" or "immobilized catalyst" by immobilizing metal- or nonmetal-containing ILs onto mineral or polymer supports to combine the unique properties of ILs (chemical and thermal stability, capacity for extraction of polar substrates and reaction products) with the extended surface of the supports. This review highlights the most recent outcomes on ILs in several important typical oxidation reactions. The contents are arranged in the series of oxidation of sulfides, oxidation of alcohols, epoxidation of alkenes, Baeyer-Villiger oxidation reaction, oxidation of alkanes, and oxidation of other compounds step by step involving ILs as solvents, catalysts, reagents, or their combinations.

  15. Effect of hydrogen bonding of a solvent on the thermodynamic stability of cadmium complexes of ethylenediamine

    International Nuclear Information System (INIS)

    Ledenkov, S.F.; Sharnin, V.A.; Chistyakova, G.V.

    2004-01-01

    The composition and stability of cadmium(II) ethylenediamine complexes in water-dimethylsulfoxide (DMSO) mixed solvents, depending on the content of organic component, were studied by the methods of pH-metry and calorimetry. It is shown that increase in DMSO content in the solvent gives rise to higher stability of cadmium complexes. The greatest growth of stability constant was pointed out for coordination-saturated compounds. The complexing thermodynamics was discussed from the viewpoint of solvation approach. Protolytic solvents were shown to produce destabilizing effect on the polyligand complexes owing to participation of coordination sphere in H-binding [ru

  16. Effects of organic solvent, water activity, and salt hydrate pair on the sn-1,3 selectivity and activity of whole-cell lipase from Aspergillus niger GZUF36.

    Science.gov (United States)

    Li, Cuiqin; Zhang, Fuhao; Gao, Zexin; He, Laping; Zeng, Xuefeng; Zhu, Qiujin; Yu, Lijuan

    2018-01-01

    We previously screened a whole-cell lipase EC 3.1.1.3 from the novel strain Aspergillus niger GZUF36, which exhibited 1,3-selectivity in the synthesis of 1,3-diacylglycerol via glycerolysis. However, the mechanism of lipase selectively in catalyzing the sn-1,3 position remains ambiguous. This work was performed to investigate the 1,3-selective mechanism of lipase using glycerolysis to synthesize 1,3-diacylglycerol (1,3-DG) as a model reaction by changing solvent(s) and water activity (a w ), and addition of salt hydrate pair. The measured diacylglycerol yield was also used to examine lipase activity. Results indicated that not only organic solvent and a w have strong effect on the sn-1,3 selectivity, but also ions of salt hydrate pair also affected selectivity. Lipase conformation was altered by hydrophobic interactions of the solvent, a w , or ions of salt hydrate, resulting in distinct sn-1,3 selectivity of the lipase. The salt hydrate pair changed the lipase conformation and selectivity not only by a w but also by static interactions, which was rarely reported. These parameters also affected lipase activity. The lipase displayed the highest selectivity (about 88%) and activity in solvents of t-butanol and n-hexane (1:29, v/v) at a w 0.43. The results demonstrated that the sn-1,3 selectivity and activity of the lipase from A. niger GZUF36 may be improved by control of some crucial factors. This work laid a foundation for the application of lipase in the synthesis of 1,3-DG and other structural and functional lipids.

  17. Insecticide solvents: interference with insecticidal action.

    Science.gov (United States)

    Brattsten, L B; Wilkinson, C F

    1977-06-10

    Several commercial solvent mixtures commonly used as insecticide carriers in spray formulations increase by more than threefold the microsomal N-demethylation of p-chloro N-methylaniline in midgut preparations of southern army-worm (Spodoptera eridania) larvae exposed orally to the test solvents. Under laboratory conditions, the same solvent mixtures exhibit a protective action against the in vivo toxicity of the insecticide carbaryl to the larvae. The data are discussed with respect to possible solvent-insecticide interactions occurring under field conditions and, more broadly, to potential toxicological hazards of these solvents to humans.

  18. Luminescence study on solvation of americium(III), curium(III) and several lanthanide(III) ions in nonaqueous and binary mixed solvents

    International Nuclear Information System (INIS)

    Kimura, T.; Nagaishi, R.; Kato, Y.; Yoshida, Z.

    2001-01-01

    The luminescence lifetimes of An(III) and Ln(III) ions [An=Am and Cm; Ln=Nd, Sm, Eu, Tb and Dy] were measured in dimethyl sulfoxide(DMSO), N,N-dimethylformamide(DMF), methanol(MeOH), water and their perdeuterated solvents. Nonradiative decay rates of the ions were in the order of H 2 O > MeOH > DMF > DMSO, indicating that O-H vibration is more effective quencher than C-H, C=O, and S=O vibrations in the solvent molecules. Maximal lifetime ratios τ D /τ H were observed for Eu(III) in H 2 O, for Sm(III) in MeOH and DMF, and for Sm(III) and Dy(III) in DMSO. The solvent composition in the first coordination sphere of Cm(III) and Ln(III) in binary mixed solvents was also studied by measuring the luminescence lifetime. Cm(III) and Ln(III) were preferentially solvated by DMSO in DMSO-H 2 O, by DMF in DMF-H 2 O, and by H 2 O in MeOH-H 2 O over the whole range of the solvent composition. The order of the preferential solvation, i.e., DMSO > DMF > H 2 O > MeOH, correlates with the relative basicity of these solvents. The Gibbs free energy of transfer of ions from water to nonaqueous solvents was further estimated from the degree of the preferential solvation. (orig.)

  19. Effect of organic solvents on desorption and atomic absorption determination of heavy metal ions after ion exchange concentration

    International Nuclear Information System (INIS)

    Pilipenko, A.T.; Safronova, V.G.; Zakrevskaya, L.V.

    1986-01-01

    The effect of organic solvents (acetone, methylethylketone, dioxane, ethanol) on desorption of Cu, Mn, Co, Cd, Zn, Pb, Ni from cationite KU-23 ion exchange resin and on the detection limits of their atomic absorption determination has been examined. Cobalt and cadmium can be separated quantitatively using desorption by a mixture of HCl and acetone. Addition of an organic solvent results in a higher absorbance, mainly due to a high rate and efficiency of atomization. Acetone has proved to be the best solvent: addition of 60 vol. % of this solvent to the concentrate provides 2 times lower detection limits for the heavy metas in water

  20. Supramolecular Chirality: Solvent Chirality Transfer in Molecular Chemistry and Polymer Chemistry

    Directory of Open Access Journals (Sweden)

    Michiya Fujiki

    2014-08-01

    Full Text Available Controlled mirror symmetry breaking arising from chemical and physical origin is currently one of the hottest issues in the field of supramolecular chirality. The dynamic twisting abilities of solvent molecules are often ignored and unknown, although the targeted molecules and polymers in a fluid solution are surrounded by solvent molecules. We should pay more attention to the facts that mostly all of the chemical and physical properties of these molecules and polymers in the ground and photoexcited states are significantly influenced by the surrounding solvent molecules with much conformational freedom through non-covalent supramolecular interactions between these substances and solvent molecules. This review highlights a series of studies that include: (i historical background, covering chiral NaClO3 crystallization in the presence of d-sugars in the late 19th century; (ii early solvent chirality effects for optically inactive chromophores/fluorophores in the 1960s–1980s; and (iii the recent development of mirror symmetry breaking from the corresponding achiral or optically inactive molecules and polymers with the help of molecular chirality as the solvent use quantity.