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Sample records for quillaja saponaria mol

  1. 40 CFR 180.1278 - Quillaja saponaria extract (saponins); exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 25 2013-07-01 2013-07-01 false Quillaja saponaria extract (saponins... RESIDUES IN FOOD Exemptions From Tolerances § 180.1278 Quillaja saponaria extract (saponins); exemption... (saponins) are exempt from the requirement of a tolerance in or on all food commodities....

  2. 40 CFR 180.1278 - Quillaja saponaria extract (saponins); exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 24 2011-07-01 2011-07-01 false Quillaja saponaria extract (saponins... RESIDUES IN FOOD Exemptions From Tolerances § 180.1278 Quillaja saponaria extract (saponins); exemption... (saponins) are exempt from the requirement of a tolerance in or on all food commodities....

  3. 40 CFR 180.1278 - Quillaja saponaria extract (saponins); exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Quillaja saponaria extract (saponins... RESIDUES IN FOOD Exemptions From Tolerances § 180.1278 Quillaja saponaria extract (saponins); exemption... (saponins) are exempt from the requirement of a tolerance in or on all food commodities....

  4. 40 CFR 180.1278 - Quillaja saponaria extract (saponins); exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 24 2014-07-01 2014-07-01 false Quillaja saponaria extract (saponins... RESIDUES IN FOOD Exemptions From Tolerances § 180.1278 Quillaja saponaria extract (saponins); exemption... (saponins) are exempt from the requirement of a tolerance in or on all food commodities....

  5. 40 CFR 180.1278 - Quillaja saponaria extract (saponins); exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 25 2012-07-01 2012-07-01 false Quillaja saponaria extract (saponins... RESIDUES IN FOOD Exemptions From Tolerances § 180.1278 Quillaja saponaria extract (saponins); exemption... (saponins) are exempt from the requirement of a tolerance in or on all food commodities....

  6. Phenolic constituents in commercial aqueous Quillaja (Quillaja saponaria Molina) wood extracts.

    PubMed

    Maier, Christiane; Conrad, Jürgen; Carle, Reinhold; Weiss, Jochen; Schweiggert, Ralf Martin

    2015-02-18

    Phenolic compounds in aqueous, saponin-rich soapbark tree (Quillaja saponaria Molina) extracts were qualitatively and quantitatively characterized by HPLC-PDA-MS(n) and NMR spectroscopy. (+)-Piscidic acid represented the major constituent (75-87% (w/w) of total phenolics) in all examined extracts (n = 4), ranging from 22.1 ± 0.1 to 34.0 ± 0.2 mg/g of dry matter (DM). Derivatives of p-coumaric acid were present at concentrations from 2.2 to 9.3 mg/g of DM (8.1-20.4% of total phenolics), whereas other phenolic constituents such as glucosyringic acid and vanillic acid derivatives accounted for less than 7% of total phenolics. Generally, all Quillaja extracts showed a highly similar but unique pattern, potentially being useful to authenticate Quillaja extracts in foods, cosmetics, and pharmaceutical formulations. Furthermore, the desired antioxidant activity as well as undesired browning reactions in the final product might also be explained by these phenolic compounds, which were identified for the first time in Q. saponaria extracts.

  7. Phenolic constituents in commercial aqueous Quillaja (Quillaja saponaria Molina) wood extracts.

    PubMed

    Maier, Christiane; Conrad, Jürgen; Carle, Reinhold; Weiss, Jochen; Schweiggert, Ralf Martin

    2015-02-18

    Phenolic compounds in aqueous, saponin-rich soapbark tree (Quillaja saponaria Molina) extracts were qualitatively and quantitatively characterized by HPLC-PDA-MS(n) and NMR spectroscopy. (+)-Piscidic acid represented the major constituent (75-87% (w/w) of total phenolics) in all examined extracts (n = 4), ranging from 22.1 ± 0.1 to 34.0 ± 0.2 mg/g of dry matter (DM). Derivatives of p-coumaric acid were present at concentrations from 2.2 to 9.3 mg/g of DM (8.1-20.4% of total phenolics), whereas other phenolic constituents such as glucosyringic acid and vanillic acid derivatives accounted for less than 7% of total phenolics. Generally, all Quillaja extracts showed a highly similar but unique pattern, potentially being useful to authenticate Quillaja extracts in foods, cosmetics, and pharmaceutical formulations. Furthermore, the desired antioxidant activity as well as undesired browning reactions in the final product might also be explained by these phenolic compounds, which were identified for the first time in Q. saponaria extracts. PMID:25625186

  8. Ultrasonically enhanced extraction of bioactive principles from Quillaja Saponaria Molina.

    PubMed

    Gaete-Garretón, L; Vargas-Hernández, Yolanda; Cares-Pacheco, María G; Sainz, Javier; Alarcón, John

    2011-07-01

    A study of ultrasonic enhancement in the extraction of bioactive principles from Quillaja Saponaria Molina (Quillay) is presented. The effects influencing the extraction process were studied through a two-level factorial design. The effects considered in the experimental design were: granulometry, extraction time, acoustic Power, raw matter/solvent ratio (concentration) and acoustic impedance. It was found that for aqueous extraction the main factors affecting the ultrasonically-assisted process were: granulometry, raw matter/solvent ratio and extraction time. The extraction ratio was increased by Ultrasonics effect and a reduction in extraction time was verified without any influence in the product quality. In addition the process can be carried out at lower temperatures than the conventional method. As the process developed uses chips from the branches of trees, and not only the bark, this research contributes to make the saponin exploitation process a sustainable industry.

  9. Ultrasonically assisted extraction of bioactive principles from Quillaja Saponaria Molina

    NASA Astrophysics Data System (ADS)

    Cares, M. G.; Vargas, Y.; Gaete, L.; Sainz, J.; Alarcón, J.

    2010-01-01

    A study of ultrasonically assisted extraction of bioactive principles from Quillaja Saponaria Molina (Quillay) is presented. To address the problem it was studied the effects that could influence the extraction process through a two-level Factorial Design. The effects considered in the Experimental Design were: Granulometry, Extraction time, Acoustic Power and Acoustic Impedance. The production of the quillaja extracts is done with an aqueous extraction and the process is assisted by an ultrasonic field; no other solvents are used in its production. The final product only incorporates natural ingredients and raw materials, authorized for their use in food manufacturing processes. The principal factors affecting the ultrasonic extraction process were: Granulometry and Extraction time. The enhanced of ultrasonic assisted extraction ratio was measuring the increasing yield of extracted components, the extraction ratio was increased by ultrasonic effect and a reduction in extraction time was verified. In addition the process can be carried out at temperatures lower than the traditional way. The influence of ultrasound on the quality of bioactive principles was examined by HPLC technique and no influence of ultrasound on natural components was found.

  10. Isolation and characterization of 12 microsatellite loci in soapbark, Quillaja saponaria (Quillajaceae)1

    PubMed Central

    Letelier, Luis; Harvey, Nick; Valderrama, Aly; Stoll, Alexandra; González-Rodríguez, Antonio

    2015-01-01

    Premise of the study: Microsatellite primers were developed for the endemic Chilean tree Quillaja saponaria (Quillajaceae), a common member of the sclerophyllous Mediterranean forest, to investigate intraspecific patterns of genetic diversity and structure. Methods and Results: Using an enriched library, 12 polymorphic microsatellite loci were developed in Q. saponaria. All loci consisted of dinucleotide repeats. The average number of alleles per locus was 5.3 (2–13), with a total of 64 alleles recorded in 39 individuals from three populations. Conclusions: The microsatellite markers described here are the first characterized for Q. saponaria. The polymorphic loci will be useful in studies of genetic diversity and genetic population differentiation in natural populations of this species. PMID:25995980

  11. Cell lysis induced by membrane-damaging detergent saponins from Quillaja saponaria.

    PubMed

    Berlowska, Joanna; Dudkiewicz, Marta; Kregiel, Dorota; Czyzowska, Agata; Witonska, Izabela

    2015-01-01

    This paper presents the results of a study to determine the effect of Quillaja saponaria saponins on the lysis of industrial yeast strains. Cell lysis induced by saponin from Q. saponaria combined with the plasmolysing effect of 5% NaCl for Saccharomyces cerevisiae, Kluyveromyces marxianus yeasts biomass was conducted at 50 °C for 24-48 h. Membrane permeability and integrity of the yeast cells were monitored using fluorescent techniques and concentrations of proteins, free amino nitrogen (FAN) and free amino acids in resulting lysates were analyzed. Protein release was significantly higher in the case of yeast cell lysis promoted with 0.008% Q. saponaria and 5% NaCl in comparison to plasmolysis triggered by NaCl only. PMID:26047915

  12. Quillajasides A and B: New Phenylpropanoid Sucrose Esters from the Inner Bark of Quillaja saponaria Molina.

    PubMed

    Maier, Christiane; Conrad, Jürgen; Steingass, Christof B; Beifuss, Uwe; Carle, Reinhold; Schweiggert, Ralf M

    2015-10-14

    The phenolic composition of freshly prepared aqueous extracts of the inner bark of Quillaja saponaria Molina was compared to that of commercially available Quillaja extracts, which are currently used as emulsifiers in foods and cosmetics. Major phenolics in both extracts were (+)-piscidic acid and several p-coumaroyl sucrose esters. Among the latter, two new compounds were isolated and characterized: α-l-rhap-(1→4)-α-l-rhap-(1→3)-(4-O-(E)-p-coumaroyl)-α-d-glup-(1→2)-(3-O-(E)-p-coumaroyl)-β-d-fruf (quillajaside A) and β-d-apif-(1→4)-α-l-rhap-(1→4)-α-l-rhap-(1→3)-(4-O-(E)-p-coumaroyl)-α-d-glup-(1→2)-(3-O-(E)-p-coumaroyl)-β-d-fruf (quillajaside B). In addition, a putative biosynthetic pathway of at least 20 structurally related p-coumaroyl sucrose esters was tentatively identified. Besides their antioxidant activity and their potential function as substrate for enzymatic browning reactions, the new compounds are highly characteristic for both the inner bark of Q. saponaria and commercial extracts derived therefrom. Consequently, they might serve as authenticity markers for the detection of Quillaja extracts in food and cosmetic formulations. PMID:26375986

  13. Effect of ionizing energy on extracts of Quillaja saponaria to be used as an antimicrobial agent on irradiated edible coating for fresh strawberries

    NASA Astrophysics Data System (ADS)

    Zúñiga, G. E.; Junqueira-Gonçalves, M. P.; Pizarro, M.; Contreras, R.; Tapia, A.; Silva, S.

    2012-01-01

    Incorporating antimicrobial compounds into edible films or coatings provides a novel way to improve the safety and shelf life of ready-to-eat foods. Diverse studies with Quillaja saponaria Mol. (popularly named quillay) extracts have demonstrated their potential as antifungal agents against phytopathogenic fungi. Crosslinking induced by ionizing radiation is an effective method for the improvement of both barrier and mechanical properties of the edible films and coatings based on milk proteins. However there are few reports about the effects of γ-radiation on plant extracts. The aim of this work was to evaluate the effect of ionizing radiation (0, 5, 10, 15, 20, 25 and 35 kGy) on extracts prepared from in vitro plants of Q. saponaria to be used as antimicrobial agent in irradiated edible coating based on calcium caseinate and whey protein isolated, and also to establish the concentration of Q. saponaria extract to be added as an antifungal agent in the coating. Gamma irradiation since 15 kGy affects negatively the antimicrobial activity and metabolites composition of extract of Q. saponaria by reducing compounds of phenolic nature. Otherwise no effect on saponins profile was observed even at higher doses. It was possible to conclude that the antifungal activity of Q. saponaria extract is mainly related to phenolic compounds content. In addition, our work also shows that to obtain an efficient antifungal protection is necessary to add a minimum concentration of 6% of the extract after the coating irradiation.

  14. Electrophoretic mobility as a tool to separate immune adjuvant saponins from Quillaja saponaria Molina.

    PubMed

    Gilabert-Oriol, Roger; Weng, Alexander; von Mallinckrodt, Benedicta; Stöshel, Anja; Nissi, Linda; Melzig, Matthias F; Fuchs, Hendrik; Thakur, Mayank

    2015-06-20

    Quillaja saponins are used as adjuvants in animal vaccines but their application in human vaccination is still under investigation. Isolation and characterization of adjuvant saponins is very tedious. Furthermore, standardization of Quillaja saponins is critical pertaining to its application in humans. In this study, a convenient method based on agarose gel electrophoresis was developed for the separation of Quillaja saponins. Six different commercial Quillaja saponins were segregated by size/charge into numerous fractions. Each of the fractions was characterized by ESI-TOF-MS spectroscopy and thin layer chromatography. Real-time impedance-based monitoring and red blood cell lysis assay were used to evaluate cytotoxicity and hemolytic activities respectively. Two specific regions in the agarose gel (delimited by specific relative electrophoretic mobility values) were identified and characterized by exclusive migration of acylated saponins known to possess immune adjuvant properties (0.18-0.58), and cytotoxic and hemolytic saponins (0.18-0.94). In vivo experiments in mice with the isolated fractions for evaluation of adjuvant activity also correlated with the relative electrophoretic mobility. In addition to the separation of specific Quillaja saponins with adjuvant effects as a pre-purification step to HPLC, agarose gel electrophoresis stands out as a new method for rapid screening, separation and quality control of saponins. PMID:25839418

  15. Effect of Quillaja saponaria dietary administration on colour, oxidative stability and volatile profile of muscle longissimus dorsi of Barbarine lamb.

    PubMed

    Nasri, S; Luciano, G; Vasta, V; Aouadi, D; Priolo, A; Makkar, H P S; Ben Salem, H

    2012-12-01

    Eighteen Barbarine lambs were assigned during 77 days to three dietary treatments (n=6): control, oat hay ad libitum and 400 g of concentrate; QS60 and the QS90 control diet supplemented with 60 mg and 90 mg Quillaja saponaria (QS) bark extract/kg dry matter, respectively. The analysis of pre-frozen longissimus dorsi muscle showed that the QS90 treatment reduced meat redness (a*) and saturation (C*) measured after 2h of blooming. It also reduced the rate of decrease in a* values (P=0.02) during 14 days of refrigerated storage. Supplementation with QS extended meat colour stability by reducing (P<0.05) the rate of increase in hue angle (H*) values. Neither the rate of metmyoglobin accumulation at the meat surface nor lipid peroxidation over storage duration differed between treatments. The overall meat volatile compound profile was similar between the groups. We conclude that supplementing QS affects meat colour development at the meat surface and extends its stability without producing detrimental effects on meat volatile compounds.

  16. Feeding saponin-containing Yucca schidigera and Quillaja saponaria to decrease enteric methane production in dairy cows.

    PubMed

    Holtshausen, L; Chaves, A V; Beauchemin, K A; McGinn, S M; McAllister, T A; Odongo, N E; Cheeke, P R; Benchaar, C

    2009-06-01

    An experiment was conducted in vitro to determine whether the addition of saponin-containing Yucca schidigera or Quillaja saponaria reduces methane production without impairing ruminal fermentation or fiber digestion. A slightly lower dose of saponin was then fed to lactating dairy cows to evaluate effects on ruminal fermentation, methane production, total-tract nutrient digestibility, and milk production and composition. A 24-h batch culture in vitro incubation was conducted in a completely randomized design with a control (no additive, CON) and 3 doses of either saponin source [15, 30, and 45 g/kg of substrate dry matter (DM)] using buffered ruminal fluid from 3 dairy cows. The in vivo study was conducted as a crossover design with 2 groups of cows, 3 treatments, and three 28-d periods. Six ruminally cannulated cows were used in group 1 and 6 intact cows in group 2 (627 +/- 55 kg of body weight and 155 +/- 28 d in milk). The treatments were 1) early lactation total mixed ration, no additive (control; CON); 2) CON diet supplemented with whole-plant Y. schidigera powder at 10 g/kg of DM (YS); and 3) CON diet supplemented with whole-plant Q. saponaria powder at 10 g/kg of DM (QS). Methane production was measured in environmental chambers and with the sulfur hexafluoride (SF(6)) tracer technique. In vitro, increasing levels of both saponin sources decreased methane concentration in the headspace and increased the proportion of propionate in the buffered rumen fluid. Concentration of ammonia-N, acetate proportion, and the acetate:propionate ratio in the buffered rumen fluid as well as 24-h digestible neutral detergent fiber were reduced compared with the CON treatment. Medium and high saponin levels decreased DM digestibility compared with the CON treatment. A lower feeding rate of both saponin sources (10 g/kg of DM) was used in vivo in an attempt to avoid potentially negative effects of higher saponin levels on feed digestibility. Feeding saponin did not affect milk

  17. Prevention of rotavirus infections in vitro with aqueous extracts of Quillaja Saponaria Molina

    PubMed Central

    Roner, Michael R; Tam, Ka Ian; Kiesling-Barrager, Melody

    2010-01-01

    Background Rotavirus is the leading cause of severe diarrhea disease in newborns and young children worldwide, estimated to be responsible for over 300,000 childhood deaths every year, mostly in developing countries. Rotavirus-related deaths represent approximately 5% of all deaths in children younger than 5 years of age worldwide. Saponins are readily soluble in water and are approved by the US FDA for inclusion in beverages intended for human consumption. The addition of saponins to existing water supplies offers a new form of intervention into the cycle of rotavirus infection. We believe that saponins will ‘coat’ the epithelium of the host's small intestine and prevent attachment of rotavirus. Discussion This experiment provides in vitro data for the possibility of including saponin in drinking water to prevent infections of rotavirus. We demonstrate that microgram amounts of extract, while exhibiting no cell cytotoxicity or direct virucidal activity, prevent rotavirus from infecting its host cells. In addition, the presence of residual amounts of extract continue to block viral infection and render cells resistant to infection for at least 16 h after the removal of the extract from the cell culture media. Conclusion We demonstrate that two Quillaja extracts possess strong antiviral activity at concentrations more than 1000-fold lower than concentrations exhibiting cell cytotoxicity. Extract concentrations as high as 1000 μg/ml are not cytotoxic, but concentrations as low as 1.0 μg/ml are able to block rotavirus and reovirus attachment and infection. PMID:20725585

  18. Adjuvant Effect of Quillaja saponaria Saponin (QSS) on Protective Efficacy and IgM Generation in Turbot (Scophthalmus maximus) upon Immersion Vaccination

    PubMed Central

    Wang, Yujuan; Wang, Xiuhua; Huang, Jie; Li, Jun

    2016-01-01

    The adjuvant effect of Quillaja saponaria saponin (QSS) on protection of turbot fry was investigated with immersion vaccination of formalin-killed Vibrio anguillarum O1 and various concentrations of QSS (5, 25, 45 and 65 mg/L). Fish were challenged at days 7, 14 and 28 post-vaccination. Significantly high relative percent of survival (RPS) ((59.1 ± 13.6)%, (81.7 ± 8.2)%, (77.8 ± 9.6)%) were recorded in the fish that received bacterins immersion with QSS at 45 mg/L, which is comparable to the positive control group vaccinated by intraperitoneal injection (IP). Moreover, a remarkably higher serum antibody titer was also demonstrated after 28 days in the vaccinated fish with QSS (45 mg/L) than those vaccinated fish without QSS (p < 0.05), but lower than the IP immunized fish (p < 0.05). Significant upregulation of IgM gene expression has also been identified in the tissues of skin, gill, spleen and kidney from the immunized fish in comparison to the control fish. Taken together, the present study indicated that QSS was able to dramatically evoke systemic and mucosal immune responses in immunized fish. Therefore, QSS might be a promising adjuvant candidate for fish vaccination via an immersion administering route. PMID:26950114

  19. Adjuvant Effect of Quillaja saponaria Saponin (QSS) on Protective Efficacy and IgM Generation in Turbot (Scophthalmus maximus) upon Immersion Vaccination.

    PubMed

    Wang, Yujuan; Wang, Xiuhua; Huang, Jie; Li, Jun

    2016-01-01

    The adjuvant effect of Quillaja saponaria saponin (QSS) on protection of turbot fry was investigated with immersion vaccination of formalin-killed Vibrio anguillarum O1 and various concentrations of QSS (5, 25, 45 and 65 mg/L). Fish were challenged at days 7, 14 and 28 post-vaccination. Significantly high relative percent of survival (RPS) ((59.1 ± 13.6)%, (81.7 ± 8.2)%, (77.8 ± 9.6)%) were recorded in the fish that received bacterins immersion with QSS at 45 mg/L, which is comparable to the positive control group vaccinated by intraperitoneal injection (IP). Moreover, a remarkably higher serum antibody titer was also demonstrated after 28 days in the vaccinated fish with QSS (45 mg/L) than those vaccinated fish without QSS (p < 0.05), but lower than the IP immunized fish (p < 0.05). Significant upregulation of IgM gene expression has also been identified in the tissues of skin, gill, spleen and kidney from the immunized fish in comparison to the control fish. Taken together, the present study indicated that QSS was able to dramatically evoke systemic and mucosal immune responses in immunized fish. Therefore, QSS might be a promising adjuvant candidate for fish vaccination via an immersion administering route. PMID:26950114

  20. Mechanisms of cholesterol and saturated fatty acid lowering by Quillaja saponaria extract, studied by in vitro digestion model.

    PubMed

    Vinarova, Liliya; Vinarov, Zahari; Damyanova, Borislava; Tcholakova, Slavka; Denkov, Nikolai; Stoyanov, Simeon

    2015-04-01

    Quillaja saponin extracts are known to reduce plasma cholesterol levels in humans. Here we study the mechanism of this effect with Quillaja Dry saponin extract (QD). In vitro model of triglyceride lipolysis is used to quantify the effect of QD on the solubilization of cholesterol and of the lipolysis products (fatty acids and monoglycerides) in the dietary mixed micelles (DMM). We found that QD extract decreases significantly both the cholesterol (from 80% to 20%) and saturated fatty acids (SFA, from 70% to 10%) solubilised in DMM. Series of dedicated experiments prove that QD may act by two mechanisms: (1) direct precipitation of cholesterol and (2) displacement of cholesterol from the DMM. Both mechanisms lead to increased cholesterol precipitation and, thus, render cholesterol bio-inaccessible. We prove also that the saponin molecules are not the active component of QD, because highly purified Quillaja extract with very similar saponin composition does not exhibit cholesterol-lowering or SFA-lowering effect. The effect of QD extract on cholesterol solubilisation is most probably caused by the high-molecular weight polyphenol molecules, present in this extract. The reduced SFA solubilisation is caused by Ca(2+) ions of relatively high concentration (1.25 wt%), also present in QD extract, which precipitate the fatty acids into calcium soaps. PMID:25773645

  1. Interaction of Quillaja bark saponins with food-relevant proteins.

    PubMed

    Kezwon, Aleksandra; Wojciechowski, Kamil

    2014-07-01

    The surface activity and aggregation behaviour of two Quillaja bark saponins (QBS) are compared using surface tension, conductometry and light scattering. Despite formally of the same origin (bark of the Quillaja saponaria Molina tree), the two QBS show markedly different ionic characters and critical micelle concentrations (7.7·10(-6) mol·dm(-3) and 1.2·10(-4) mol·dm(-3)). The new interpretation of the surface tension isotherms for both QBS allowed us to propose an explanation for the previous discrepancy concerning the orientation of the saponin molecules in the adsorbed layer. The effect of three food-related proteins (hen egg lysozyme, bovine β-lactoglobulin and β-casein) on surface tension of the saponins is also described. Dynamic surface tension was measured at fixed protein concentrations and QBS concentrations varying in the range 5·10(-7)-1·10(-3) mol·dm(-3). Both dynamic and extrapolated equilibrium surface tensions of the protein/QBS mixtures depend not only on the protein, but also on the QBS source. In general, the surface tension for mixtures of the QBS with lower CMC and less ionic character shows less pronounced synergistic effects. This is especially well visible for β-casein/QBS mixtures, where a characteristic maximum in the surface tension isotherm around the molar ratio of one can be noticed for one saponin product, but not for the other.

  2. Electrospray ionization ion-trap multiple-stage mass spectrometry of Quillaja saponins.

    PubMed

    Bankefors, Johan; Broberg, Susanna; Nord, Lars I; Kenne, Lennart

    2011-07-01

    Fifteen identified C-18 fatty acyl-containing saponin structures from Quillaja saponaria Molina have been investigated by electrospray ionization ion-trap multiple-stage mass spectrometry (ESI-IT-MS(n)) in positive ion mode. Their MS(1)-MS(3) spectra were analyzed and ions corresponding to useful fragments, important for the structural identification of Quillaja saponins, were recognized. A few key fragments could describe the structural variations in the C-3 and the C-28 oligosaccharides of the Quillaja saponins. A flowchart involving a stepwise procedure based on key fragments from the MS(1)-MS(3) spectra of these saponins, together with key fragments from these saponins and 13 previously investigated saponins, was constructed for the identification of structural elements in Quillaja saponins. Peak intensity ratios in MS(3) spectra were found to be correlated to structural features of the investigated saponins and is therefore of value for the identification of regioisomers.

  3. Antiproliferative activity of Saponaria vaccaria constituents and related compounds.

    PubMed

    Balsevich, J John; Ramirez-Erosa, Irving; Hickie, Robert A; Dunlop, Donna M; Bishop, Greg G; Deibert, Leah K

    2012-01-01

    Total methanolic extracts of Saponaria vaccaria seed derived from several varieties, as well as various purified components obtained through successive chromatographic separations of total extracts were evaluated for their growth inhibitory activity in WiDr (colon), MDA-MB-231 (breast), NCI-417 (lung) and PC-3 (prostate) human cancer cells as well as the non-tumorigenic fibroblast BJ (CRL-2522) cell line using MTT colorimetric assay. Purified bisdesmosidic saponins segetoside H and I were further examined using microscopy and apoptosis assays. Bisdesmosidic saponins exhibited dose-dependent growth inhibitory and selective apoptosis-inducing activity. Growth inhibitory effects were particularly strong in a breast (MDA-MB-231) and a prostate (PC-3) cancer cell line. Total extracts exhibited a different preference being most active against a colon cancer cell line (WiDr). In a comparison of varieties, all of the total seed extracts exhibited similar dose-dependent activities, but with some variation in potency. Monodesmosidic saponins vaccarosides A and B, phenolic vaccarin, and cyclopeptide segetalin A, co-occurring seed substituents, did not exhibit activity. The non-tumorigenic fibroblast cell line BJ (CRL 2522) was growth inhibited but did not undergo apoptosis when treated with bisdesmosidic saponins at low micromolar concentrations. Saponin-rich extracts from Kochia scoparia seed and Chenopodium quinoa were also evaluated alongside Saponaria saponins but did not exhibit activity. Closely related Quillaja saponins exhibited activity but were less potent. PMID:22056663

  4. Oligosaccharide sequences in Quillaja saponins by electrospray ionization ion trap multiple-stage mass spectrometry.

    PubMed

    Broberg, Susanna; Nord, Lars I; Kenne, Lennart

    2004-06-01

    Ten different samples with 13 previously identified saponin structures from Quillaja saponaria Molina were investigated by electrospray ionization ion trap multiple-stage mass spectrometry (ESI-ITMS(n)) in positive and negative ion modes. Both positive and negative ion mode MS(1)-MS(4) spectra were analyzed, showing that structural information on the two oligosaccharide parts in the saponin can be obtained from positive ion mode spectra whereas negative ion mode spectra mainly gave information on one of the oligosaccharide parts. Analysis of MS(1)-MS(4) spectra identified useful key fragment ions important for the structural elucidation of Quillaja saponins. A flowchart involving a stepwise procedure based on key fragments from MS(1)-MS(3) spectra was constructed for the identification of structural elements in the saponin. Peak intensity ratios in MS(3) spectra were found to be correlated with structural features of the investigated saponins and are therefore of value for the identification of terminal monosaccharide residues.

  5. Anti-Trichomonas vaginalis activity of saponins from Quillaja, Passiflora, and Ilex species.

    PubMed

    Rocha, Tábitha Dahmer; de Brum Vieira, Patrícia; Gnoatto, Simone Cristina Baggio; Tasca, Tiana; Gosmann, Grace

    2012-06-01

    Trichomonas vaginalis is a flagellated protozoan that causes trichomonosis, the most prevalent non-viral STD worldwide. The pathogen has been associated with serious health consequences including predisposition to cervical cancer and adverse pregnancy outcomes and infertility. It also acts as a co-factor in HIV transmission and acquisition. The 5-nitroimidazole drugs are used in the treatment, however, treatment noncompliance is observed, and a growing number of T. vaginalis isolates resistant to the drugs have been related. Saponins are natural products possessing many biological activities such as antiprotozoan activity. The aim of this study was to evaluate the anti-T. vaginalis activity of saponins from Quillaja, Passiflora, and Ilex species. Saponins from Passiflora alata and Quillaja saponaria presented the best anti-T. vaginalis activity (MIC = 0.025%). In addition, all samples induced erythrocyte lysis and LDH release. As far as we know, this is the first report demonstrating the potential anti-T. vaginalis activity of these saponins.

  6. Influence of surfactant composition on physical and oxidative stability of Quillaja saponin-stabilized lipid particles with encapsulated ω-3 fish oil.

    PubMed

    Salminen, Hanna; Aulbach, Susanne; Leuenberger, Bruno H; Tedeschi, Concetta; Weiss, Jochen

    2014-10-01

    The purpose of this study was to investigate the potential of a saponin-rich extract of Quillaja saponaria to replace bile salts in the surfactant formulations for stabilization of nanostructured lipid carriers (NLC). The influence of Quillaja extract and/or high-melting lecithin at different concentrations on physical and oxidative stability was evaluated in (i) NLC containing tristearin and ω-3 fish oil, (ii) ω-3 fish oil-in-water emulsion, and (iii) solid lipid nanoparticles (SLN) containing tristearin. Best physical, polymorphic and oxidative stability of NLC were achieved with a surfactant combination of 2.4% (w/w) Quillaja extract and 0.6% (w/w) high-melting lecithin. The results showed that encapsulation of ω-3 fish oil into NLC inhibited the formation of lipid hydroperoxides, propanal and hexanal by 72, 53 and 57%, respectively, compared to the fish oil-in-water emulsion prepared with the same surfactants. This indicated that the low oxidation observed in NLC cannot be due to potential antioxidative effects of the surfactant combination itself. Evidence is accumulating that tristearin is able to form a protective shell around the ω-3 fish oil, when crystallization is induced via high-melting phospholipids in the solidified interfacial layer. PMID:25016544

  7. Novel ISCOMs from Quillaja brasiliensis saponins induce mucosal and systemic antibody production, T-cell responses and improved antigen uptake.

    PubMed

    Cibulski, Samuel Paulo; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; Quirici, Lenora; Roehe, Paulo Michel; Ferreira, Fernando; Silveira, Fernando

    2016-02-24

    In the last decades, significant efforts have been dedicated to the search for novel vaccine adjuvants. In this regard, saponins and its formulations as "immunostimulating complexes" (ISCOMs) have shown to be capable of stimulating potent humoral and cellular immune responses, enhanced cytokine production and activation of cytotoxic T cells. The immunological activity of ISCOMs formulated with a saponin fraction extracted from Quillaja brasiliensis (QB-90 fraction) as an alternative to classical ISCOMs based on Quil A(®) (IQA) is presented here. The ISCOMs prepared with QB-90, named IQB-90, typically consist of 40-50 nm, spherical, cage-like particles, built up by QB-90, cholesterol, phospholipids and antigen (ovalbumin, OVA). These nanoparticles were efficiently uptaken in vitro by murine bone marrow-derived dendritic cells. Subcutaneously inoculated IQB-90 induced strong serum antibody responses encompassing specific IgG1 and IgG2a, robust DTH reactions, significant T cell proliferation and increases in Th1 (IFN-γ and IL-2) cytokine responses. Intranasally delivered IQB-90 elicited serum IgG and IgG1, and mucosal IgA responses at distal systemic sites (nasal passages, large intestine and vaginal lumen). These results indicate that IQB-90 is a promising alternative to classic ISCOMs as vaccine adjuvants, capable of enhancing humoral and cellular immunity to levels comparable to those induced by ISCOMs manufactured with Quillaja saponaria saponins. PMID:26826546

  8. Novel ISCOMs from Quillaja brasiliensis saponins induce mucosal and systemic antibody production, T-cell responses and improved antigen uptake.

    PubMed

    Cibulski, Samuel Paulo; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; Quirici, Lenora; Roehe, Paulo Michel; Ferreira, Fernando; Silveira, Fernando

    2016-02-24

    In the last decades, significant efforts have been dedicated to the search for novel vaccine adjuvants. In this regard, saponins and its formulations as "immunostimulating complexes" (ISCOMs) have shown to be capable of stimulating potent humoral and cellular immune responses, enhanced cytokine production and activation of cytotoxic T cells. The immunological activity of ISCOMs formulated with a saponin fraction extracted from Quillaja brasiliensis (QB-90 fraction) as an alternative to classical ISCOMs based on Quil A(®) (IQA) is presented here. The ISCOMs prepared with QB-90, named IQB-90, typically consist of 40-50 nm, spherical, cage-like particles, built up by QB-90, cholesterol, phospholipids and antigen (ovalbumin, OVA). These nanoparticles were efficiently uptaken in vitro by murine bone marrow-derived dendritic cells. Subcutaneously inoculated IQB-90 induced strong serum antibody responses encompassing specific IgG1 and IgG2a, robust DTH reactions, significant T cell proliferation and increases in Th1 (IFN-γ and IL-2) cytokine responses. Intranasally delivered IQB-90 elicited serum IgG and IgG1, and mucosal IgA responses at distal systemic sites (nasal passages, large intestine and vaginal lumen). These results indicate that IQB-90 is a promising alternative to classic ISCOMs as vaccine adjuvants, capable of enhancing humoral and cellular immunity to levels comparable to those induced by ISCOMs manufactured with Quillaja saponaria saponins.

  9. A rabies vaccine adjuvanted with saponins from leaves of the soap tree (Quillaja brasiliensis) induces specific immune responses and protects against lethal challenge.

    PubMed

    Yendo, Anna Carolina A; de Costa, Fernanda; Cibulski, Samuel P; Teixeira, Thais F; Colling, Luana C; Mastrogiovanni, Mauricio; Soulé, Silvia; Roehe, Paulo M; Gosmann, Grace; Ferreira, Fernando A; Fett-Neto, Arthur G

    2016-04-29

    Quillaja brasiliensis (Quillajaceae) is a saponin producing species native from southern Brazil and Uruguay. Its saponins are remarkably similar to those of Q. saponaria, which provides most of the saponins used as immunoadjuvants in vaccines. The immunostimulating capacities of aqueous extract (AE) and purified saponin fraction (QB-90) obtained from leaves of Q. brasiliensis were favorably comparable to those of a commercial saponin-based adjuvant preparation (Quil-A) in experimental vaccines against bovine herpesvirus type 1 and 5, poliovirus and bovine viral diarrhea virus in mice model. Herein, the immunogenicity and protection efficacy of rabies vaccines adjuvanted with Q. brasiliensis AE and its saponin fractions were compared with vaccines adjuvanted with either commercial Quil-A or Alum. Mice were vaccinated with one or two doses (on days 0 and 14) of one of the different vaccines and serum levels of total IgG, IgG1 and IgG2a were quantified over time. A challenge experiment with a lethal dose of rabies virus was carried out with the formulations. Viral RNA detection in the brain of mice was performed by qPCR, and RNA copy-numbers were quantified using a standard curve of in vitro transcribed RNA. All Q. brasiliensis saponin-adjuvanted vaccines significantly enhanced levels of specific IgG isotypes when compared with the no adjuvant group (P ≤ 0.05). Overall, one or two doses of saponin-based vaccine were efficient to protect against the lethal rabies exposure. Both AE and saponin fractions from Q. brasiliensis leaves proved potent immunological adjuvants in vaccines against a lethal challenge with a major livestock pathogen, hence confirming their value as competitive or complementary sustainable alternatives to saponins of Q. saponaria.

  10. A rabies vaccine adjuvanted with saponins from leaves of the soap tree (Quillaja brasiliensis) induces specific immune responses and protects against lethal challenge.

    PubMed

    Yendo, Anna Carolina A; de Costa, Fernanda; Cibulski, Samuel P; Teixeira, Thais F; Colling, Luana C; Mastrogiovanni, Mauricio; Soulé, Silvia; Roehe, Paulo M; Gosmann, Grace; Ferreira, Fernando A; Fett-Neto, Arthur G

    2016-04-29

    Quillaja brasiliensis (Quillajaceae) is a saponin producing species native from southern Brazil and Uruguay. Its saponins are remarkably similar to those of Q. saponaria, which provides most of the saponins used as immunoadjuvants in vaccines. The immunostimulating capacities of aqueous extract (AE) and purified saponin fraction (QB-90) obtained from leaves of Q. brasiliensis were favorably comparable to those of a commercial saponin-based adjuvant preparation (Quil-A) in experimental vaccines against bovine herpesvirus type 1 and 5, poliovirus and bovine viral diarrhea virus in mice model. Herein, the immunogenicity and protection efficacy of rabies vaccines adjuvanted with Q. brasiliensis AE and its saponin fractions were compared with vaccines adjuvanted with either commercial Quil-A or Alum. Mice were vaccinated with one or two doses (on days 0 and 14) of one of the different vaccines and serum levels of total IgG, IgG1 and IgG2a were quantified over time. A challenge experiment with a lethal dose of rabies virus was carried out with the formulations. Viral RNA detection in the brain of mice was performed by qPCR, and RNA copy-numbers were quantified using a standard curve of in vitro transcribed RNA. All Q. brasiliensis saponin-adjuvanted vaccines significantly enhanced levels of specific IgG isotypes when compared with the no adjuvant group (P ≤ 0.05). Overall, one or two doses of saponin-based vaccine were efficient to protect against the lethal rabies exposure. Both AE and saponin fractions from Q. brasiliensis leaves proved potent immunological adjuvants in vaccines against a lethal challenge with a major livestock pathogen, hence confirming their value as competitive or complementary sustainable alternatives to saponins of Q. saponaria. PMID:27032516

  11. Miscibility of Quillaja Saponins with other Co-surfactants under Different pH Values.

    PubMed

    Reichert, Corina L; Salminen, Hanna; Leuenberger, Bruno H; Hinrichs, Jörg; Weiss, Jochen

    2015-11-01

    The miscibility behavior of mixed surfactant systems and the influence of extrinsic parameters are crucial for their application as emulsifiers. Therefore, the objective of this study was to evaluate the miscibility behavior of mixed systems composed of commercial Quillaja saponin and a co-surfactant, namely sodium caseinate, pea protein, rapeseed lecithin, or egg lecithin. These mixtures were evaluated macro- and microscopically at different concentration ratios (maximum concentration 5% w/v) at pH 3, 5, and 7 at 25 °C. The individual ingredients were also assessed for their charge properties and surface hydrophobicity. The results showed that Quillaja saponin-caseinate mixtures were miscible only at pH 7, and showed aggregation and precipitation at lower pH due to increasing electrostatic attraction forces. Rheological measurements showed that Quillaja saponin-pea protein mixtures formed gelled structures at all tested pH values mainly via association of hydrophobic patches. Quillaja saponins mixed with rapeseed lecithin were miscible at all tested pH values due to electrostatic repulsion. Quillaja saponin-egg lecithin mixtures aggregated independent of pH and concentration ratio. The microscopic analysis revealed that the lower the pH and the higher the Quillaja saponin ratio, the denser were the formed Quillaja saponin-egg lecithin aggregates. The results are summarized in ternary phase diagrams that provide a useful tool in selecting a surfactant system for food applications. PMID:26458074

  12. Versatile strategy for the divergent synthesis of linear oligosaccharide domain variants of Quillaja saponin vaccine adjuvants.

    PubMed

    Fernández-Tejada, Alberto; Tan, Derek S; Gin, David Y

    2015-09-21

    We describe a new, versatile synthetic approach to Quillaja saponin variants based on the natural product immunoadjuvant QS-21. This modular, divergent strategy provides efficient access to linear oligosaccharide domain variants with modified sugars and regiochemistries. This new synthetic approach opens the door to the rapid generation of diverse analogues to identify novel saponin adjuvants with improved synthetic accessibility.

  13. Candida albicans PROTEIN PROFILE CHANGES IN RESPONSE TO THE BUTANOLIC EXTRACT OF Sapindus saponariaL.

    PubMed Central

    FIORINI, Adriana; ROSADO, Fabio Rogério; BETTEGA, Eliane Martins da Silva; MELO, Kátia Cristina Sibin; KUKOLJ, Caroline; BONFIM-MENDONÇA, Patrícia de Souza; SHINOBU-MESQUITA, Cristiane Suemi; GHIRALDI, Luciana Dias; CAMPANERUT, Paula Aline Zanetti; CAPOCI, Isis Regina Grenier; GODOY, Janine Silva Ribeiro; FERREIRA, Izabel Cristina Piloto; SVIDZINSKI, Terezinha Inez Estivalet

    2016-01-01

    Candida albicans is an opportunistic human pathogen that is capable of causing superficial and systemic infections in immunocompromised patients. Extracts of Sapindus saponaria have been used as antimicrobial agents against various organisms. In the present study, we used a combination of two-dimensional polyacrylamide gel electrophoresis (2D-PAGE) and matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) to identify the changes in protein abundance of C. albicans after exposure to the minimal inhibitory concentration (MIC) and sub-minimal inhibitory concentration (sub-MIC) of the butanolic extract (BUTE) of S. saponaria and also to fluconazole. A total of six different proteins with greater than 1.5 fold induction or repression relative to the untreated control cells were identified among the three treatments. In general, proteins/enzymes involved with the glycolysis (GPM1, ENO1, FBA1), amino acid metabolism (ILV5, PDC11) and protein synthesis (ASC1) pathways were detected. In conclusion, our findings reveal antifungal-induced changes in protein abundance of C. albicans. By using the previously identified components of the BUTE of S. saponaria(e.g., saponins and sesquiterpene oligoglycosides), it will be possible to compare the behavior of compounds with unknown mechanisms of action, and this knowledge will help to focus the subsequent biochemical work aimed at defining the effects of these compounds. PMID:27074319

  14. Comparison of the effect of two Quillaja bark saponin extracts on DPPC and DPPC/cholesterol Langmuir monolayers.

    PubMed

    Orczyk, Marta; Wojciechowski, Kamil

    2015-12-01

    The present study aims at comparing the effect of two commercially available Quillaja bark saponin (QBS) products on model Langmuir monolayers. Pure dipalmitoylphosphatidylcholine (DPPC) and mixed DPPC/cholesterol Langmuir monolayers were used as crude models of erythrocyte membranes in order to better understand a hemolytic activity of QBS. Both QBS products are mixtures of several saponins and non-saponin fractions, only few of which can be assigned an exact chemical structure, as shown by an HPLC analysis. Noticeable differences in the saponin profiles, and most importantly-in the content of non-saponin fractions (tannins and phenolic compounds) are probably responsible for their different adsorption behavior at the water/air interface. The lipids Langmuir monolayers were initially spread on pure water and compressed to surface pressure of 32.5 mN/m, which is believed to provide the lipid packing similar to that in real biological membranes. The water subphase was subsequently exchanged with the respective QBS solutions in the concentration range 5 × 10(-4) to 2 × 10(-1)wt%. In order to assess the resistance of the model lipid monolayers to QBS, a combination of surface pressure relaxation and surface dilatational rheology was employed. Both QBS are shown to penetrate the lipid layers without removing them, but their effect on the lipid layers' relaxation and viscoelastic dilational properties is different. The differences virtually disappear when cholesterol is present in the monolayer, especially for the DPPC/Cholesterol molar ratio between 10:9 and 4:1 (mol/mol). Despite several jumps of surface pressure, the lipid layers containing cholesterol can resist penetration of QBS.

  15. MolView users guide

    SciTech Connect

    Walenz, B.P.

    1996-06-01

    A system for viewing molecular data in a CAVE virtual reality environment is presented. The system, called MolView, consists of a frontend driver program that prepares the data and a backend CAVE program that displays the data. Both are written so that modifications and extensions are relatively easy to accomplish.

  16. Quillaja saponin: A prospective emulsifier for the preparation of solid lipid nanoparticles.

    PubMed

    Karthik, Siram; Raghavan, Chellan Vijaya; Marslin, Gregory; Rahman, Habibur; Selvaraj, Divakar; Balakumar, Krishnamoorthy; Franklin, Gregory

    2016-11-01

    Quillaja saponin (QS) is a non-ionic amphiphilic surfactant of natural origin. In the present study, we evaluated its potential to form solid lipid nanoparticles (SLNs) in the presence of stearic acid (SA) as a lipid carrier and imatinib mesylate (IM) as a model drug. IM loaded solid lipid nanoparticles (IMSLNs) were prepared using the hot homogenisation method. Characterisation of IMSLNs revealed that they were quasi-spherical in shape, neutrally charged and 143.5-641.9nm in size. Haemolysis, a toxicity issue of QS was not observed in SLNs. Comparative in vitro cytotoxicity analyses performed in human breast cancer cell line MCF7 revealed that IMSLNs were more toxic than IM. On the other hand, in vitro viability studies in the RAW264.7 cell line did not show any sign of toxicity by IMSLNs. Our results indicate that QS hold great potential in nano drug delivery as an emulsifier. PMID:27521748

  17. Quillaja saponin: A prospective emulsifier for the preparation of solid lipid nanoparticles.

    PubMed

    Karthik, Siram; Raghavan, Chellan Vijaya; Marslin, Gregory; Rahman, Habibur; Selvaraj, Divakar; Balakumar, Krishnamoorthy; Franklin, Gregory

    2016-11-01

    Quillaja saponin (QS) is a non-ionic amphiphilic surfactant of natural origin. In the present study, we evaluated its potential to form solid lipid nanoparticles (SLNs) in the presence of stearic acid (SA) as a lipid carrier and imatinib mesylate (IM) as a model drug. IM loaded solid lipid nanoparticles (IMSLNs) were prepared using the hot homogenisation method. Characterisation of IMSLNs revealed that they were quasi-spherical in shape, neutrally charged and 143.5-641.9nm in size. Haemolysis, a toxicity issue of QS was not observed in SLNs. Comparative in vitro cytotoxicity analyses performed in human breast cancer cell line MCF7 revealed that IMSLNs were more toxic than IM. On the other hand, in vitro viability studies in the RAW264.7 cell line did not show any sign of toxicity by IMSLNs. Our results indicate that QS hold great potential in nano drug delivery as an emulsifier.

  18. Anti-inflammatory and antioxidant effects of Aloe saponaria Haw in a model of UVB-induced paw sunburn in rats.

    PubMed

    Silva, Mariane Arnoldi; Trevisan, Gabriela; Hoffmeister, Carin; Rossato, Mateus Fortes; Boligon, Aline Augusti; Walker, Cristiani Isabel Banderò; Klafke, Jonatas Zeni; Oliveira, Sara Marchesan; Silva, Cássia Regina; Athayde, Margareth Linde; Ferreira, Juliano

    2014-04-01

    Ultraviolet B (UVB) irradiation mainly affects biological tissues by inducing an increase in reactive oxygen species (ROS) production which leads to deleterious outcomes for the skin, including pain and inflammation. As a protective strategy, many studies have focused on the use of natural products. The aim of this study was to investigate the effects of Aloe saponaria on nociceptive, inflammatory, and oxidative parameters in a model of UVB-induced sunburn in adult male Wistar rats. Sunburned animals were topically treated with vehicle (base cream), 1% silver sulfadiazine (positive control) or A. saponaria (10%) once a day for 6days. UVB-induced nociception (allodynia and hyperalgesia), inflammation (edema and leukocyte infiltration) and oxidative stress (increases in H2O2, protein carbonyl levels and lipid peroxidation and a decrease in non protein thiol content) were reduced by both A. saponaria and sulfadiazine topical treatment. Furthermore, A. saponaria or its constituents aloin and rutin reduced the oxidative stress induced by H2O2 in skin homogenates in vitro. Our results demonstrate that topical A. saponaria treatment displayed anti-nociceptive and anti-inflammatory effects in a UVB-induced sunburn model, and these effects seem to be related to its antioxidant components.

  19. In vivo activity of Sapindus saponaria against azole-susceptible and -resistant human vaginal Candida species

    PubMed Central

    2011-01-01

    Background Study of in vivo antifungal activity of the hydroalcoholic extract (HE) and n-BuOH extract (BUTE) of Sapindus saponaria against azole-susceptible and -resistant human vaginal Candida spp. Methods The in vitro antifungal activity of HE, BUTE, fluconazole (FLU), and itraconazole (ITRA) was determined by the broth microdilution method. We obtained values of minimal inhibitory concentration (MIC) and minimum fungicide concentration (MFC) for 46 strains of C. albicans and 10 of C. glabrata isolated from patients with vulvovaginal candidiasis (VVC). VVC was induced in hyperestrogenic Wistar rats with azole-susceptible C. albicans (SCA), azole-resistant C. albicans (RCA), and azole-resistant C. glabrata (RCG). The rats were treated intravaginally with 0.1 mL of HE or BUTE at concentrations of 1%, 2.5% and 5%; 100 μg/mL of FLU (treatment positive control); or distilled water (negative control) at 1, 24, and 48 h after induction of the infection, and the progress of VVC was monitored by culturing and scanning electron microscopy (SEM). The toxicity was evaluated in cervical cells of the HeLa cell line. Results The extracts showed in vitro inhibitory and fungicidal activity against all the isolates, and the MIC and MFC values for the C. glabrata isolates were slightly higher. In vivo, the SCA, RCA, and RCG infections were eliminated by 21 days post-infection, with up to 5% HE and BUTE, comparable to the activity of FLU. No cytotoxic action was observed for either extract. Conclusions Our results demonstrated that HE and BUTE from S. saponaria show inhibitory and fungicidal activity in vitro, in addition to in vivo activity against azole-resistant vaginal isolates of C. glabrata and azole-susceptible and resistant isolates of C. albicans. Also considering the lack of cytotoxicity and the low concentrations of the extracts necessary to eliminate the infection in vivo, HE and BUTE show promise for continued studies with purified antifungal substances in VVC yeast

  20. Saponaria pumila (caryophyllaceae) and the ice age in the European alps.

    PubMed

    Tribsch, Andreas; Schönswetter, Peter; Stuessy, Tod F

    2002-12-01

    The polymerase chain reaction (PCR)-based amplified fragment length polymorphism (AFLP) technique was applied to elucidate the glacial history of the alpine cushion plant Saponaria pumila in the European Alps. Special emphasis was given to a dense sampling of populations. Our data support a survival of S. pumila during the last ice age in at least three refugia, which are characterized by unique marker sets. Patterns of genetic diversity and divergence can be explained by survival in peripheral refugia and additional in situ survival within the ice sheet on peripheral nunataks. A nunatak survival in interior parts of the Alps needs not be postulated to explain our results. The level of genetic diversity is dramatically different between populations (Shannon's diversity index: 0.87-19.86). Some peripheral populations are characterized by a high number of rare fragments indicating long isolation, but not necessarily by a high level of genetic diversity. Parts of the present distributional area were recolonized via recent long-distance dispersal, leading to severely bottlenecked populations lacking private or rare fragments. The combination of our data with palaeogeological and palaeoclimatological evidence allows us to confine Pleistocene refugia to certain regions and to draw a detailed scenario of the glacial and postglacial history of S. pumila. PMID:21665631

  1. Saponaria pumila (caryophyllaceae) and the ice age in the European alps.

    PubMed

    Tribsch, Andreas; Schönswetter, Peter; Stuessy, Tod F

    2002-12-01

    The polymerase chain reaction (PCR)-based amplified fragment length polymorphism (AFLP) technique was applied to elucidate the glacial history of the alpine cushion plant Saponaria pumila in the European Alps. Special emphasis was given to a dense sampling of populations. Our data support a survival of S. pumila during the last ice age in at least three refugia, which are characterized by unique marker sets. Patterns of genetic diversity and divergence can be explained by survival in peripheral refugia and additional in situ survival within the ice sheet on peripheral nunataks. A nunatak survival in interior parts of the Alps needs not be postulated to explain our results. The level of genetic diversity is dramatically different between populations (Shannon's diversity index: 0.87-19.86). Some peripheral populations are characterized by a high number of rare fragments indicating long isolation, but not necessarily by a high level of genetic diversity. Parts of the present distributional area were recolonized via recent long-distance dispersal, leading to severely bottlenecked populations lacking private or rare fragments. The combination of our data with palaeogeological and palaeoclimatological evidence allows us to confine Pleistocene refugia to certain regions and to draw a detailed scenario of the glacial and postglacial history of S. pumila.

  2. Immunization Against Cutaneous Leishmaniasis by Alginate Microspheres Loaded With Autoclaved Leishmania Major (ALM) and Quillaja Saponins.

    PubMed

    Tafaghodi, Mohsen; Eskandari, Maryam; Khamesipour, Ali; Jaafari, Mahmoud Reza

    2016-01-01

    Leishmania antigens are weak immunogens and need to be potentiated by various adjuvants and delivery systems. Alginate microspheres as antigen delivery system and Quillaja saponins (QS) as immunoadjuvant have been used to enhance the immune response against Autoclaved Leishmania major (ALM). Microspheres were prepared by an emulsification technique and characterized for size, encapsulation efficiency and release profile of encapsulates. BALB/c mice were immunized three times in 3-weeks intervals using ALM plus QS loaded microspheres [(ALM+QS)ALG], ALM encapsulated with alginate microspheres [(ALM)ALG], (ALM)ALG + QS, ALM + QS, ALM alone or PBS. The intensity of infection induced by L. major challenge was assessed by measuring size of footpad swelling. The strongest protection, showed by significantly (P < 0.05) smaller footpad, were observed in mice immunized with (ALM)ALG+QS. The (ALM+QS)ALG, ALM and PBS groups showed the least protection and highest swelling, while the (ALM)ALG and ALM+QS showed an intermediate protection with no significant difference. The mice immunized with (ALM+QS)ALG showed the highest IgG2a/IgG1 ratio (P<0.05). The highest IFN-γ and IL-4 production was seen in ALM+QS (P<0.01). It is concluded that QS adjuvant has a mixed Th1/Th2 effect and has increased both humoral and cellular immune responses. PMID:27642328

  3. Immunization Against Cutaneous Leishmaniasis by Alginate Microspheres Loaded With Autoclaved Leishmania Major (ALM) and Quillaja Saponins

    PubMed Central

    Tafaghodi, Mohsen; Eskandari, Maryam; Khamesipour, Ali; Jaafari, Mahmoud Reza

    2016-01-01

    Leishmania antigens are weak immunogens and need to be potentiated by various adjuvants and delivery systems. Alginate microspheres as antigen delivery system and Quillaja saponins (QS) as immunoadjuvant have been used to enhance the immune response against Autoclaved Leishmania major (ALM). Microspheres were prepared by an emulsification technique and characterized for size, encapsulation efficiency and release profile of encapsulates. BALB/c mice were immunized three times in 3-weeks intervals using ALM plus QS loaded microspheres [(ALM+QS)ALG], ALM encapsulated with alginate microspheres [(ALM)ALG], (ALM)ALG + QS, ALM + QS, ALM alone or PBS. The intensity of infection induced by L. major challenge was assessed by measuring size of footpad swelling. The strongest protection, showed by significantly (P < 0.05) smaller footpad, were observed in mice immunized with (ALM)ALG+QS. The (ALM+QS)ALG, ALM and PBS groups showed the least protection and highest swelling, while the (ALM)ALG and ALM+QS showed an intermediate protection with no significant difference. The mice immunized with (ALM+QS)ALG showed the highest IgG2a/IgG1 ratio (P<0.05). The highest IFN-γ and IL-4 production was seen in ALM+QS (P<0.01). It is concluded that QS adjuvant has a mixed Th1/Th2 effect and has increased both humoral and cellular immune responses. PMID:27642328

  4. Comparison of modified starch and Quillaja saponins in the formation and stabilization of flavor nanoemulsions.

    PubMed

    Zhang, Jian; Bing, Lu; Reineccius, Gary A

    2016-02-01

    Modified starch (MS) and Quillaja saponins (QS) were compared to fabricate and stabilize orange oil nanoemulsions using microfluidization. Ester gum (EG) was incorporated in the oil phase at variable proportions (0-60%) as Ostwald ripening inhibitor and viscosity modifier. Optimal viscosity ratios of dispersed to continuous phase (ηd/ηc) were identified as 0.8-3.1 and 2.1-3.3 with MS and QS as emulsifier, respectively. QS was found superior to MS in fabricating nanoemulsion with smallest MDD of 69 nm and turbidity of 102 NTU at 0.05% of dispersed phase. With EG incorporated in the oil phase, QS stabilized nanoemulsions were stable during 2 weeks of storage at 23 °C; whereas MS stabilized nanoemulsions showed significant increases in MDD and turbidity. Zeta potential measurements showed QS imparted higher droplet charge (>-20 mV) than MS (<-5 mV) at pH 3.6 indicating MS stabilized nanoemulsions were destabilized by coalescence due to insufficient interfacial charge. PMID:26304319

  5. Is fucose the answer to the immunomodulatory paradox of Quillaja saponins?

    PubMed

    Marciani, Dante J

    2015-12-01

    Quillaja saponins, e.g. QS-21, are immunomodulating aldehyde-carrying triterpene glycosides, which depending on the acylation state of their single fucosyl residue (Fucp) induce either Th1/Th2 or Th2 immunity. Indeed, their changes in immunomodulation or adjuvanticity from Th1/Th2 to sole Th2 immunity, correlate with the presence of acylated and de-acylated Fucp residues, respectively. Thus, it is possible to infer that the single Fucp residue is responsible for the Th2 immunity biasing induced by de-acylated Q. saponins (QT-0101). That removal of the fucosylated oligosaccharide from de-acylated Q. saponins results once more in the induction of Th1/Th2 immunity supports the Fucp role in polarizing the response toward Th2 immunity. From structural and functional analogies with the helminths' fucosylated glycans, it is possible to infer that these saponins' Fucp must bind to the lectin DC-SIGN on dendritic cells (DC). This binding to DC-SIGN, a C-type lectin that shows significant pliability in its binding interactions, must result in polarization toward Th2 while inhibiting Th1 immunity. Apparently, acylation of the Fucp by large fatty acids sterically hinders this sugar from binding to DC-SIGN, preventing a biasing to Th2 immunity. Evidently, de-acylation of Q. saponins may negatively affect vaccines requiring Th1 immunity for immune protection, particularly those against pathogens that use DC-SIGN to infect DCs and modulate Th2 immunity. However, it could be valuable in vaccines that require a sole Th2 immunity, like those against proteinopathies, e.g. Alzheimer's disease. Hence, it would valuable to elucidate the possible interactions between DC-SIGN and the QT-0101 immunomodulator. PMID:26603552

  6. Is fucose the answer to the immunomodulatory paradox of Quillaja saponins?

    PubMed

    Marciani, Dante J

    2015-12-01

    Quillaja saponins, e.g. QS-21, are immunomodulating aldehyde-carrying triterpene glycosides, which depending on the acylation state of their single fucosyl residue (Fucp) induce either Th1/Th2 or Th2 immunity. Indeed, their changes in immunomodulation or adjuvanticity from Th1/Th2 to sole Th2 immunity, correlate with the presence of acylated and de-acylated Fucp residues, respectively. Thus, it is possible to infer that the single Fucp residue is responsible for the Th2 immunity biasing induced by de-acylated Q. saponins (QT-0101). That removal of the fucosylated oligosaccharide from de-acylated Q. saponins results once more in the induction of Th1/Th2 immunity supports the Fucp role in polarizing the response toward Th2 immunity. From structural and functional analogies with the helminths' fucosylated glycans, it is possible to infer that these saponins' Fucp must bind to the lectin DC-SIGN on dendritic cells (DC). This binding to DC-SIGN, a C-type lectin that shows significant pliability in its binding interactions, must result in polarization toward Th2 while inhibiting Th1 immunity. Apparently, acylation of the Fucp by large fatty acids sterically hinders this sugar from binding to DC-SIGN, preventing a biasing to Th2 immunity. Evidently, de-acylation of Q. saponins may negatively affect vaccines requiring Th1 immunity for immune protection, particularly those against pathogens that use DC-SIGN to infect DCs and modulate Th2 immunity. However, it could be valuable in vaccines that require a sole Th2 immunity, like those against proteinopathies, e.g. Alzheimer's disease. Hence, it would valuable to elucidate the possible interactions between DC-SIGN and the QT-0101 immunomodulator.

  7. The biosynthesis of Caryophyllaceae-like cyclic peptides in Saponaria vaccaria L. from DNA-encoded precursors.

    PubMed

    Condie, Janet A; Nowak, Goska; Reed, Darwin W; Balsevich, J John; Reaney, Martin J T; Arnison, Paul G; Covello, Patrick S

    2011-08-01

    Cyclic peptides (CPs) are produced in a very wide range of taxa. Their biosynthesis generally involves either non-ribosomal peptide synthases or ribosome-dependent production of precursor peptides. Plants within the Caryophyllaceae and certain other families produce CPs which generally consist of 5-9 proteinogenic amino acids. The biological roles for these CPs in the plant are not very clear, but many of them have activity in mammalian systems. There is currently very little known about the biosynthesis of CPs in the Caryophyllaceae. A collection of expressed sequence tags from developing seeds of Saponaria vaccaria was investigated for information about CP biosynthesis. This revealed genes that appeared to encode CP precursors which are subsequently cyclized to mature CPs. This was tested and confirmed by the expression of a cDNA encoding a putative precursor of the CP segetalin A in transformed S. vaccaria roots. Similarly, extracts of developing S. vaccaria seeds were shown to catalyze the production of segetalin A from the same putative (synthetic) precursor. Moreover, the presence in S. vaccaria seeds of two segetalins, J [cyclo(FGTHGLPAP)] and K [cyclo(GRVKA)], which was predicted by sequence analysis, was confirmed by liquid chromatography/mass spectrometry. Sequence analysis also predicts the presence of similar CP precursor genes in Dianthus caryophyllus and Citrus spp. The data support the ribosome-dependent biosynthesis of Caryophyllaceae-like CPs in the Caryophyllaceae and Rutaceae.

  8. Quillaja brasiliensis saponins induce robust humoral and cellular responses in a bovine viral diarrhea virus vaccine in mice.

    PubMed

    Cibulski, Samuel Paulo; Silveira, Fernando; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; dos Santos, Helton Fernandes; Yendo, Anna Carolina; de Costa, Fernanda; Fett-Neto, Arthur Germano; Gosmann, Grace; Roehe, Paulo Michel

    2016-04-01

    A saponin fraction extracted from Quillaja brasiliensis leaves (QB-90) and a semi-purified aqueous extract (AE) were evaluated as adjuvants in a bovine viral diarrhea virus (BVDV) vaccine in mice. Animals were immunized on days 0 and 14 with antigen plus either QB-90 or AE or an oil-adjuvanted vaccine. Two-weeks after boosting, antibodies were measured by ELISA; cellular immunity was evaluated by DTH, lymphoproliferation, cytokine release and single cell IFN-γ production. Serum anti-BVDV IgG, IgG1 and IgG2b were significantly increased in QB-90- and AE-adjuvanted vaccines. A robust DTH response, increased splenocyte proliferation, Th1-type cytokines and enhanced production of IFN-γ by CD4(+) and CD8(+) T lymphocytes were detected in mice that received QB-90-adjuvanted vaccine. The AE-adjuvanted preparation stimulated humoral responses but not cellular immune responses. These findings reveal that QB-90 is capable of stimulating both cellular and humoral immune responses when used as adjuvant.

  9. Quillaja brasiliensis saponins induce robust humoral and cellular responses in a bovine viral diarrhea virus vaccine in mice.

    PubMed

    Cibulski, Samuel Paulo; Silveira, Fernando; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; dos Santos, Helton Fernandes; Yendo, Anna Carolina; de Costa, Fernanda; Fett-Neto, Arthur Germano; Gosmann, Grace; Roehe, Paulo Michel

    2016-04-01

    A saponin fraction extracted from Quillaja brasiliensis leaves (QB-90) and a semi-purified aqueous extract (AE) were evaluated as adjuvants in a bovine viral diarrhea virus (BVDV) vaccine in mice. Animals were immunized on days 0 and 14 with antigen plus either QB-90 or AE or an oil-adjuvanted vaccine. Two-weeks after boosting, antibodies were measured by ELISA; cellular immunity was evaluated by DTH, lymphoproliferation, cytokine release and single cell IFN-γ production. Serum anti-BVDV IgG, IgG1 and IgG2b were significantly increased in QB-90- and AE-adjuvanted vaccines. A robust DTH response, increased splenocyte proliferation, Th1-type cytokines and enhanced production of IFN-γ by CD4(+) and CD8(+) T lymphocytes were detected in mice that received QB-90-adjuvanted vaccine. The AE-adjuvanted preparation stimulated humoral responses but not cellular immune responses. These findings reveal that QB-90 is capable of stimulating both cellular and humoral immune responses when used as adjuvant. PMID:27012913

  10. Sexual dimorphism of staminate- and pistillate-phase flowers of Saponaria officinalis (bouncing bet) affects pollinator behavior and seed set.

    PubMed

    Davis, Sandra L; Dudle, Dana A; Nawrocki, Jenna R; Freestone, Leah M; Konieczny, Peter; Tobin, Michael B; Britton, Michael M

    2014-01-01

    The sequential separation of male and female function in flowers of dichogamous species allows for the evolution of differing morphologies that maximize fitness through seed siring and seed set. We examined staminate- and pistillate-phase flowers of protandrous Saponaria officinalis for dimorphism in floral traits and their effects on pollinator attraction and seed set. Pistillate-phase flowers have larger petals, greater mass, and are pinker in color, but due to a shape change, pistillate-phase flowers have smaller corolla diameters than staminate-phase flowers. There was no difference in nectar volume or sugar content one day after anthesis, and minimal evidence for UV nectar guide patterns in staminate- and pistillate-phase flowers. When presented with choice arrays, pollinators discriminated against pistillate-phase flowers based on their pink color. Finally, in an experimental garden, in 2012 there was a negative correlation between seed set of an open-pollinated, emasculated flower and pinkness (as measured by reflectance spectrometry) of a pistillate-phase flower on the same plant in plots covered with shade cloth. In 2013, clones of genotypes chosen from the 2012 plants that produced pinker flowers had lower seed set than those from genotypes with paler flowers. Lower seed set of pink genotypes was found in open-pollinated and hand-pollinated flowers, indicating the lower seed set might be due to other differences between pink and pale genotypes in addition to pollinator discrimination against pink flowers. In conclusion, staminate- and pistillate-phase flowers of S. officinalis are dimorphic in shape and color. Pollinators discriminate among flowers based on these differences, and individuals whose pistillate-phase flowers are most different in color from their staminate-phase flowers make fewer seeds. We suggest morphological studies of the two sex phases in dichogamous, hermaphroditic species can contribute to understanding the evolution of sexual

  11. Sexual Dimorphism of Staminate- and Pistillate-Phase Flowers of Saponaria officinalis (Bouncing Bet) Affects Pollinator Behavior and Seed Set

    PubMed Central

    Davis, Sandra L.; Dudle, Dana A.; Nawrocki, Jenna R.; Freestone, Leah M.; Konieczny, Peter; Tobin, Michael B.; Britton, Michael M.

    2014-01-01

    The sequential separation of male and female function in flowers of dichogamous species allows for the evolution of differing morphologies that maximize fitness through seed siring and seed set. We examined staminate- and pistillate-phase flowers of protandrous Saponaria officinalis for dimorphism in floral traits and their effects on pollinator attraction and seed set. Pistillate-phase flowers have larger petals, greater mass, and are pinker in color, but due to a shape change, pistillate-phase flowers have smaller corolla diameters than staminate-phase flowers. There was no difference in nectar volume or sugar content one day after anthesis, and minimal evidence for UV nectar guide patterns in staminate- and pistillate-phase flowers. When presented with choice arrays, pollinators discriminated against pistillate-phase flowers based on their pink color. Finally, in an experimental garden, in 2012 there was a negative correlation between seed set of an open-pollinated, emasculated flower and pinkness (as measured by reflectance spectrometry) of a pistillate-phase flower on the same plant in plots covered with shade cloth. In 2013, clones of genotypes chosen from the 2012 plants that produced pinker flowers had lower seed set than those from genotypes with paler flowers. Lower seed set of pink genotypes was found in open-pollinated and hand-pollinated flowers, indicating the lower seed set might be due to other differences between pink and pale genotypes in addition to pollinator discrimination against pink flowers. In conclusion, staminate- and pistillate-phase flowers of S. officinalis are dimorphic in shape and color. Pollinators discriminate among flowers based on these differences, and individuals whose pistillate-phase flowers are most different in color from their staminate-phase flowers make fewer seeds. We suggest morphological studies of the two sex phases in dichogamous, hermaphroditic species can contribute to understanding the evolution of sexual

  12. Effects of vanillin, quillaja saponin, and essential oils on in vitro fermentation and protein-degrading microorganisms of the rumen.

    PubMed

    Patra, Amlan K; Yu, Zhongtang

    2014-01-01

    This study investigated the effects of vanillin on methanogenesis and rumen fermentation, and the responses of ruminal protein-degrading bacteria to vanillin (at concentrations of 0, 0.76 and 1.52 g/L), essential oils (clove oil, 1 g/L; origanum oil, 0.50 g/L, and peppermint oil, 1 g/L), and quillaja saponin (at concentration of 0 and 6 g/L) in vitro. Methane production, degradabilities of feed substrate, and ammonia concentration decreased linearly with increasing doses of vanillin. Concentration of total volatile fatty acids also decreased, whereas proportion of butyrate tended to increase linearly with increasing doses of vanillin. Protozoa population decreased, but abundances of Ruminococcus flavefaciens, Prevotella bryantii, Butyrivibrio fibrisolvens, Prevotella ruminicola, Clostridium aminophilum, and Ruminobacter amylophilus increased with increasing doses of vanillin. Origanum and clove oils resulted in lower ammonia concentrations compared to control and peppermint oil. All the tested essential oils decreased abundances of protozoa, Selenomonas ruminantium, R. amylophilus, P. ruminicola and P. bryantii, with the largest decrease resulted from origanum oil followed by clove oil and peppermint oil. The abundances of Megasphaera elsdenii, C. aminophilum, and Clostridium sticklandii were deceased by origanum oil while that of B. fibrisolvens was lowered by both origanum and clove oils. Saponin decreased ammonia concentration and protozoal population, but increased the abundances of S. ruminantium, R. amylophilus, P. ruminicola, and P. bryantii, though the magnitude was small (less than one log unit). The results suggest that reduction of ammonia production by vanillin and saponin may not be caused by direct inhibition of major known proteolytic bacteria, and essential oils can have different inhibitory effects on different proteolytic bacteria, resulting in varying reduction in ammonia production.

  13. Surface activity of saponin from Quillaja bark at the air/water and oil/water interfaces.

    PubMed

    Wojciechowski, Kamil

    2013-08-01

    Surface activity of Sigma's Quillaja bark saponin (QBS) was studied by means of dynamic interfacial tension and surface dilational rheology at three fluid/fluid interfaces with the polarity of the non-aqueous phase increasing in the order: air/water, tetradecane/water and olive oil/water. The equilibrium interfacial tension isotherms were fitted to the generalized Frumkin model with surface compressibility for the air/water and tetradecane/water interfaces, whereas the isotherm for the third interface displays a more complex shape. Upon fast compression of a drop of concentrated "Sigma" QBS solution immersed in olive oil, a clearly visible and durable skin was formed. On the other hand, no skin formation was noticed at the air/water interface, and only a little at the tetradecane/water interface. Addition of a fatty acid, however, improved slightly the skin-formation ability of the QBS at the latter interface. The surface behavior of the QBS from Sigma was compared with that from Desert King, Int. ("Supersap"), employed in a recent study by Stanimirova et al. [22]. The two products exhibit different areas per molecule in the saturated adsorbed layer (0.37nm(2) vs. 1.19nm(2) for "Sigma" and "Supersap", respectively). Also their surface rheology is different: although both QBSs form predominantly elastic layers, for "Sigma" the surface storage modulus, εr=103mNm(-1), while for "Supersap" εr=73mNm(-1) at 10(-3)moll(-1) (i.e., around their cmc). The two saponin products exhibit also different ionic character, as proven by the acid-base titration of their aqueous solutions: QBS from Sigma is an ionic surfactant, while the "Supersap" from Desert King is a non-ionic one. PMID:23524082

  14. Surface activity of saponin from Quillaja bark at the air/water and oil/water interfaces.

    PubMed

    Wojciechowski, Kamil

    2013-08-01

    Surface activity of Sigma's Quillaja bark saponin (QBS) was studied by means of dynamic interfacial tension and surface dilational rheology at three fluid/fluid interfaces with the polarity of the non-aqueous phase increasing in the order: air/water, tetradecane/water and olive oil/water. The equilibrium interfacial tension isotherms were fitted to the generalized Frumkin model with surface compressibility for the air/water and tetradecane/water interfaces, whereas the isotherm for the third interface displays a more complex shape. Upon fast compression of a drop of concentrated "Sigma" QBS solution immersed in olive oil, a clearly visible and durable skin was formed. On the other hand, no skin formation was noticed at the air/water interface, and only a little at the tetradecane/water interface. Addition of a fatty acid, however, improved slightly the skin-formation ability of the QBS at the latter interface. The surface behavior of the QBS from Sigma was compared with that from Desert King, Int. ("Supersap"), employed in a recent study by Stanimirova et al. [22]. The two products exhibit different areas per molecule in the saturated adsorbed layer (0.37nm(2) vs. 1.19nm(2) for "Sigma" and "Supersap", respectively). Also their surface rheology is different: although both QBSs form predominantly elastic layers, for "Sigma" the surface storage modulus, εr=103mNm(-1), while for "Supersap" εr=73mNm(-1) at 10(-3)moll(-1) (i.e., around their cmc). The two saponin products exhibit also different ionic character, as proven by the acid-base titration of their aqueous solutions: QBS from Sigma is an ionic surfactant, while the "Supersap" from Desert King is a non-ionic one.

  15. Immunization against leishmaniasis by PLGA nanospheres loaded with an experimental autoclaved Leishmania major (ALM) and Quillaja saponins.

    PubMed

    Tafaghodi, M; Eskandari, M; Kharazizadeh, M; Khamesipour, A; Jaafari, M R

    2010-12-01

    Immune responses against the Leishmania antigens are not sufficient to protect against a leishmania challenge. Therefore these antigens need to be potentiated by various adjuvants and delivery systems. In this study, Poly (d,l-lactide-co-glycolide (PLGA) nanospheres as antigen delivery system and Quillaja saponins (QS) as immunoadjuvant have been used to enhance the immune response against autoclaved Leishmania major (ALM). PLGA nanospheres were prepared by a double-emulsion (W/O/W) technique. Particulate characteristics were studied by scanning electron microscopy and particle size analysis. Mean diameter for nanospheres loaded with ALM+QS was 294 ± 106 nm. BALB/c mice were immunized three times in 3-weeks intervals using ALM plus QS loaded nanospheres [(ALM+QS)PLGA], ALM encapsulated with PLGA nanospheres [(ALM)PLGA], (ALM)PLGA + QS, ALM + QS, ALM alone or PBS. The intensity of infection induced by L. major challenge was assessed by measuring size of footpad swelling. The strongest protection, showed by significantly (P < 0.05) smaller footpad, were observed in mice immunized with (ALM)PLGA. The (ALM+QS)PLGA group showed the least protection and highest swelling, while the (ALM)PLGA+QS, ALM+QS and ALM showed an intermediate protection with no significant difference. The mice immunized with ALM and ALM+QS showed the highest IgG2a/IgG1 ratio (P < 0.01), followed by (ALM)PLGA+QS. The highest IFN-γ and lowest IL-4 production was seen in (ALM)PLGA+QS, ALM+QS groups. The highest parasite burden was observed in (ALM)PLGA+QS and (ALM+QS)PLGA groups. It is concluded that PLGA nanospheres as a vaccine delivery system could increase the protective immune responses, but QS adjuvant has a reverse effect on protective immune responses and the least protective responses were seen in the presence of this adjuvant.

  16. International key comparison CCQM-K94: 10 μmol/mol dimethyl sulfide in nitrogen

    NASA Astrophysics Data System (ADS)

    Lee, S.; Heo, G. S.; Kim, Y.; Oh, S.; Han, Q.; Wu, H.; Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Efremova, O. V.; Pankratov, V. V.; Pavlov, M. V.; Culleton, L. P.; Brown, A. S.; Brookes, C.; Li, J.; Ziel, P. R.; van der Veen, A. M. H.

    2016-01-01

    Dimethyl sulfide (DMS) is an important compound in monitoring climate change and is monitored by the World Meteorological Organization Global Atmospheric Watch Volatile Organic Compounds (WMO-GAW VOC) program at several monitoring sites. It is essential that measurement results are accurate and consistent among the assigned values for primary gas mixtures to meet the WMO requirement. The purpose of this comparison is to compare the measurement capability of DMS at approximately 10 μ­mol/mol and expectation to contribute the establishment of traceability to single measurement scale for DMS between NMIs. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  17. MolProbity for the masses—of data

    PubMed Central

    Chen, Vincent B.; Wedell, Jonathan R.; Wenger, R. Kent; Ulrich, Eldon L.

    2015-01-01

    MolProbity is a powerful software program for validating structures of proteins and nucleic acids. Although MolProbity includes scripts for batch analysis of structures, because these scripts analyze structures one at a time, they are not well suited for the validation of a large dataset of structures. We have created a version of MolProbity (MolProbity-HTC) that circumvents these limitations and takes advantage of a high-throughput computing cluster by using the HTCondor software. MolProbity-HTC enables the longitudinal analysis of large sets of structures, such as those deposited in the PDB or generated through theoretical computation—tasks that would have been extremely time-consuming using previous versions of MolProbity. We have used MolProbity-HTC to validate the entire PDB, and have developed a new visual chart for the BioMagResBank (BMRB) website that enables users to easily ascertain the quality of each model in an NMR ensemble and to compare the quality of those models to the rest of the PDB. PMID:26195077

  18. Potential of extracts from Saponaria officinalis and Calendula officinalis to modulate in vitro rumen fermentation with respect to their content in saponins.

    PubMed

    Budan, Alexandre; Bellenot, Denis; Freuze, Ingrid; Gillmann, Louisa; Chicoteau, Pierre; Richomme, Pascal; Guilet, David

    2014-01-01

    Saponins have the potential to favorably modulate rumen fermentation, but there is generally a lack of the chemical structures associated with the described effects. The activity of extracts from Calendula officinalis and Saponaria officinalis in the rumen was evaluated in vitro. The S. officinalis root extract, reduced CH₄ production by 8.5% and increased total VFA concentration by 25.2%. C. officinalis and S. officinalis root extracts and the S. officinalis aerial part extract decreased the acetate to propionate ratio from 8.6 to 17.4%, according to the extract. An HPLC-ELSD analysis indicated that the saponin content ranged from 43.6 to 57.6 mg/g of dry matter (DM) in the C. officinalis extracts and from 224.0 to 693.8 mg/g of DM in the S. officinalis extracts, expressed as the hederacoside C equivalent. Identification of the saponin compounds present in the extracts by HPLC-MS(n) suggested that the saponin profile modulated the biological activities, showing the importance of determining the structure of saponins when evaluating extracts.

  19. Analysis of bisdesmosidic saponins in Saponaria vaccaria L. by HPLC-PAD-MS: identification of new quillaic acid and gypsogenin 3-O-trisaccharides.

    PubMed

    Balsevich, J John; Bishop, Greg G; Ramirez-Erosa, Irving

    2006-01-01

    A high-performance liquid chromatographic method using photodiode array and single quadrupole electrospray mass detection for analysis and profiling of bisdesmosidic saponins in Saponaria vaccaria seed was developed. Profiles of seed extract from three different plant sources were obtained and found to contain the same saponins, albeit in different proportions. Several known saponins were identified by selected ion extraction of quasi-molecular ions from the total ion chromatogram and confirmed by their mass spectra. Application of high cone voltages afforded mass spectra containing key diagnostic fragments and relatively strong singly charged quasi-molecular ions. In addition to previously identified saponins, several new quillaic acid and gypsogenin bisdesmosides could be detected via mass spectral analysis. Five of these were tentatively identified as pentose homologues of known saponins, having an added xylosyl residue linked to the 3-O-glucuronyl group (1 --> 3). The stereochemistry and identity of the xylosyl linkage in the new saponins was determined by chemical means. Previously reported vaccaric or segetalic acid-type bisdesmosides could not be detected in any of the extracts.

  20. MOL1 is required for cambium homeostasis in Arabidopsis.

    PubMed

    Gursanscky, Nial Rau; Jouannet, Virginie; Grünwald, Karin; Sanchez, Pablo; Laaber-Schwarz, Martina; Greb, Thomas

    2016-05-01

    Plants maintain pools of pluripotent stem cells which allow them to constantly produce new tissues and organs. Stem cell homeostasis in shoot and root tips depends on negative regulation by ligand-receptor pairs of the CLE peptide and leucine-rich repeat receptor-like kinase (LRR-RLK) families. However, regulation of the cambium, the stem cell niche required for lateral growth of shoots and roots, is poorly characterized. Here we show that the LRR-RLK MOL1 is necessary for cambium homeostasis in Arabidopsis thaliana. By employing promoter reporter lines, we reveal that MOL1 is active in a domain that is distinct from the domain of the positively acting CLE41/PXY signaling module. In particular, we show that MOL1 acts in an opposing manner to the CLE41/PXY module and that changing the domain or level of MOL1 expression both result in disturbed cambium organization. Underlining discrete roles of MOL1 and PXY, both LRR-RLKs are not able to replace each other when their expression domains are interchanged. Furthermore, MOL1 but not PXY is able to rescue CLV1 deficiency in the shoot apical meristem. By identifying genes mis-expressed in mol1 mutants, we demonstrate that MOL1 represses genes associated with stress-related ethylene and jasmonic acid hormone signaling pathways which have known roles in coordinating lateral growth of the Arabidopsis stem. Our findings provide evidence that common regulatory mechanisms in different plant stem cell niches are adapted to specific niche anatomies and emphasize the importance of a complex spatial organization of intercellular signaling cascades for a strictly bidirectional tissue production. PMID:26991973

  1. Comparison of primary standard gas mixtures: gravimetric production of carbon monoxide in nitrogen (3 μmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Pankratov, V. V.; Pankov, A. A.; Efremova, O. V.; Augusto, Cristiane R.; Fioravante, Andreia L.; Ribeiro, Claudia C.; Teixeira, Denise C. G. S.; Elias, Elizandra C. S.; Oudwater, Rutger J.; Fagundes, Fátima A.; Silva, Marceli C.

    2016-01-01

    COOMET.QM-S3 is a supplementary comparison of primary standard gas mixtures—'Carbon monoxide in Nitrogen (3 μmol/mol)'. This is a bilateral comparison between VNIIM and INMETRO and it was conducted in 2013. Carbon monoxide is a toxic gas and in concentrations higher than 3-5 μmol/mol it is hazardous to human health. Therefore, it is important for NMIs to have the capability of an accurate carbon monoxide measurements. This comparison has shown that primary standard gas mixtures of carbon monoxide in nitrogen on the level of 3 μmol/mol, prepared in VNIIM and Inmetro, do not agree—the pair-wise degree of equivalence D (0.77%) is higher than the appropriate expanded uncertainty U(D) (0.29%). Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  2. Crystal and mol­ecular structure of aflatrem

    PubMed Central

    Lenta, Bruno N.; Ngatchou, Jules; Kenfack, Patrice T.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert

    2015-01-01

    The crystal structure of the title compound, C32H39NO4, confirms the absolute configuration of the seven chiral centres in the mol­ecule. The molecule has a 1,1-dimethylprop-2-enyl substituent on the indole nucleus and this nucleus shares one edge with the five-membered ring which is, in turn, connected to a sequence of three edge-shared fused rings. The skeleton is completed by the 7,7-trimethyl-6,8-dioxabi­cyclo­[3.2.1]oct-3-en-2-one group connected to the terminal cyclohexene ring. The two cyclohexane rings adopt chair and half-chair conformations, while in the dioxabi­cyclo­[3.2.1]oct-3-en-2-one unit, the six-membered ring has a half-chair conformation. The indole system of the mol­ecule exhibits a tilt of 2.02 (1)° between its two rings. In the crystal, O—H⋯O hydrogen bonds connect mol­ecules into chains along [010]. Weak N—H⋯π inter­actions connect these chains, forming sheets parallel to (10-1). PMID:26594569

  3. Quillaja brasiliensis saponins are less toxic than Quil A and have similar properties when used as an adjuvant for a viral antigen preparation.

    PubMed

    Silveira, F; Cibulski, S P; Varela, A P; Marqués, J M; Chabalgoity, A; de Costa, F; Yendo, A C A; Gosmann, G; Roehe, P M; Fernández, C; Ferreira, F

    2011-11-15

    In this study, a preparation of saponins (QB-90U) extracted from leaves of Quillaja brasiliensis collected in Uruguay was evaluated as a vaccine adjuvant by comparison with alum and the well known saponin-based adjuvant, Quil A. The haemolytic activity and cellular toxicity of the saponin preparations were also evaluated. QB-90U was only slightly haemolytic and showed a low cytotoxicity when compared to Quil A. The adjuvant properties of QB-90U were assayed by sub-cutaneous immunization of mice with a preparation of inactivated bovine herpesvirus 5 (BoHV-5) either with no adjuvant or adjuvanted with QB-90U, Quil A or alum. Serum levels of anti-BoHV-5 IgG, IgG1, IgG2a, IgG2b and also IgG3 were significantly increased by QB-90U and were of the same order as those elicited by Quil A. Furthermore, high titres of neutralizing antibodies were found to be present in the serum of immunized animals from both groups. The cellular response induced by QB-90U did also reproduce the one elicited by Quil A. In fact, a robust DTH response was observed in mice immunized with both saponin preparations; as well as increased splenocytes levels of Th1-type cytokines, namely IFN-γ and IL-2. Taken together, the above results confirm and extend our previous observation regarding the similarity of the responses elicited by Quil A and the saponin preparation from Q. brasiliensis (Fleck et al., 2006) and indicate that QB-90U is worth of further studies as a safe and potent vaccine adjuvant. PMID:22001878

  4. Quillaja brasiliensis saponins are less toxic than Quil A and have similar properties when used as an adjuvant for a viral antigen preparation.

    PubMed

    Silveira, F; Cibulski, S P; Varela, A P; Marqués, J M; Chabalgoity, A; de Costa, F; Yendo, A C A; Gosmann, G; Roehe, P M; Fernández, C; Ferreira, F

    2011-11-15

    In this study, a preparation of saponins (QB-90U) extracted from leaves of Quillaja brasiliensis collected in Uruguay was evaluated as a vaccine adjuvant by comparison with alum and the well known saponin-based adjuvant, Quil A. The haemolytic activity and cellular toxicity of the saponin preparations were also evaluated. QB-90U was only slightly haemolytic and showed a low cytotoxicity when compared to Quil A. The adjuvant properties of QB-90U were assayed by sub-cutaneous immunization of mice with a preparation of inactivated bovine herpesvirus 5 (BoHV-5) either with no adjuvant or adjuvanted with QB-90U, Quil A or alum. Serum levels of anti-BoHV-5 IgG, IgG1, IgG2a, IgG2b and also IgG3 were significantly increased by QB-90U and were of the same order as those elicited by Quil A. Furthermore, high titres of neutralizing antibodies were found to be present in the serum of immunized animals from both groups. The cellular response induced by QB-90U did also reproduce the one elicited by Quil A. In fact, a robust DTH response was observed in mice immunized with both saponin preparations; as well as increased splenocytes levels of Th1-type cytokines, namely IFN-γ and IL-2. Taken together, the above results confirm and extend our previous observation regarding the similarity of the responses elicited by Quil A and the saponin preparation from Q. brasiliensis (Fleck et al., 2006) and indicate that QB-90U is worth of further studies as a safe and potent vaccine adjuvant.

  5. Effect of hydration of sugar groups on adsorption of Quillaja bark saponin at air/water and Si/water interfaces.

    PubMed

    Wojciechowski, Kamil; Orczyk, Marta; Marcinkowski, Kuba; Kobiela, Tomasz; Trapp, Marcus; Gutberlet, Thomas; Geue, Thomas

    2014-05-01

    Adsorption of a natural glycoside surfactant Quillaja bark saponin ("QBS", Sigma Aldrich 84510) was studied at the air/water and Si/water interfaces using a combination of surface pressure (SP), surface dilatational rheology, neutron reflectivity (NR), Infra-Red Attenuated Total Reflection Spectroscopy (IR ATR) and Quartz Crystal Microbalance (QCM). The adsorbed layers formed at the air/water interface are predominantly elastic, with the dilatational surface storage modulus reaching the maximum value of E'=184 mN/m. The NR results point to a strong hydration of the adsorbed layers (about 65% hydration, corresponding to about 60 molecules of water per one QBS molecule), most likely related to the presence of multiple sugar groups constituting the glycone part of the QBS molecules. With a layer thickness of 19 Å, the adsorbed amount obtained from NR seems largely underestimated in comparison to the value obtained from the surface tension isotherm. While this high extent of hydration does not prevent formation of dense and highly elastic layers at the air-water surface, QBS adsorption at the Si/water interface is much weaker. The adsorption isotherm of QBS on Si obtained from the QCM study reflects much lower affinity of highly hydrated and negatively charged saponin molecules to the Si/water interface. We postulate that at the air/water interface, QBS adsorbs through the triterpene aglycone moiety. In contrast, weak hydrogen bonding between the glycone part and the surface silanol groups of Si is responsible for QBS adsorption on more polar Si/water interface.

  6. Absorptions moléculaires à grand redshift.

    NASA Astrophysics Data System (ADS)

    Combes, F.; Wiklind, T.

    L'observation de molécules en absorption est une technique pleine de promesses pour sonder le gaz froid à grand redshift. Les futurs instruments millimétriques bénéficieront de plus grandes surfaces collectrices, et un nombre bien supérieur de sources continuum deviendront accessibles, car le nombre de sources croit extre^mement rapidement à flux décroissant. D'autre part, à cause du biais de magnification gravitationnelle, on s'attend à trouver un excès de galaxies sur la ligne de visée des quasars brillants très lointains.

  7. Calixarene-based mol-ecular capsule from olefin metathesis.

    PubMed

    Hailu, Shimelis T; Butcher, Ray J; Hudrlik, Paul F; Hudrlik, Anne M

    2013-01-01

    The reaction of tetra-kis-(all-yloxy)calix[4]arene with the first-generation Grubbs catalyst, followed by catalytic hydrogenation, gave the novel bis-calixarene 15,20,46,51,64,69,74,79-octa-oxatridecacyclo[32.28.8.8(3,28).1(13,53).1(22,44).0(9,14).0(21,26).0(38,70).0(40,45).0(52,57).0(59,63).0(7,80).0(32,73)]octa-conta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetra-cosa-ene benzene monosolvate, C72H72O8·C6H6. The structure consists of two calix[4]arene units connected by four-carbon chains at each of the four O atoms on their narrow rims, to form a cage. Each of the calix[4]arene units has a flattened cone conformation in which two of the opposite aryl groups are closer together and nearly parallel [dihedral angle between planes = 7.35 (16)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 72.20 (8)°]. While the cavity contains no solvent or other guest mol-ecule, there is benzene solvent mol-ecule in the lattice. Two of the alkyl linking arms were disordered over two conformations with occupancies of 0.582 (3)/0.418 (3) and 0.33 (4)/0.467 (4). They were constrained to have similar metrical and thermal parameters. PMID:24046590

  8. Pulcherrimasaponin, from the leaves of Calliandra pulcherrima, as adjuvant for immunization in the murine model of visceral leishmaniasis.

    PubMed

    Silva, Bernadete Pereira da; Soares, Juliana Baptista Rocha Correa; Souza, Edilma Paraguai de; Palatnik, Marcos; Sousa, Clarisa Beatriz Palatnik de; Parente, José Paz

    2005-01-11

    A novel triterpenoidal saponin, called pulcherrimasaponin (CP05), isolated from the leaves of Calliandra pulcherrima Benth. shows remarkable similarities to the previously described potent adjuvant, QS21 saponin (Quillaja saponaria Molina). On the basis of chemical and physicochemical evidence, its structure was established as [3beta,16alpha,28[2E,6S[2E,6S(2E,6S)

  9. QS-21: a potent vaccine adjuvant

    Technology Transfer Automated Retrieval System (TEKTRAN)

    QS-21 is an potent adjuvant derived from the bark of a Chilean tree, Quillaja saponaria. One of the advantages of this adjuvant is that it promotes a balanced humoral and cell-mediaed immune response and can be widely applicable to a variety of vaccines. This adjuvant has used for some veterinary va...

  10. Plasmids pMOL28 and pMOL30 of Cupriavidus metallidurans Are Specialized in the Maximal Viable Response to Heavy Metals▿ †

    PubMed Central

    Monchy, Sébastien; Benotmane, Mohammed A.; Janssen, Paul; Vallaeys, Tatiana; Taghavi, Safiyh; van der Lelie, Daniel; Mergeay, Max

    2007-01-01

    We fully annotated two large plasmids, pMOL28 (164 open reading frames [ORFs]; 171,459 bp) and pMOL30 (247 ORFs; 233,720 bp), in the genome of Cupriavidus metallidurans CH34. pMOL28 contains a backbone of maintenance and transfer genes resembling those found in plasmid pSym of C. taiwanensis and plasmid pHG1 of C. eutrophus, suggesting that they belong to a new class of plasmids. Genes involved in resistance to the heavy metals Co(II), Cr(VI), Hg(II), and Ni(II) are concentrated in a 34-kb region on pMOL28, and genes involved in resistance to Ag(I), Cd(II), Co(II), Cu(II), Hg(II), Pb(II), and Zn(II) occur in a 132-kb region on pMOL30. We identified three putative genomic islands containing metal resistance operons flanked by mobile genetic elements, one on pMOL28 and two on pMOL30. Transcriptomic analysis using quantitative PCR and microarrays revealed metal-mediated up-regulation of 83 genes on pMOL28 and 143 genes on pMOL30 that coded for all known heavy metal resistance proteins, some new heavy metal resistance proteins (czcJ, mmrQ, and pbrU), membrane proteins, truncated transposases, conjugative transfer proteins, and many unknown proteins. Five genes on each plasmid were down-regulated; for one of them, chrI localized on pMOL28, the down-regulation occurred in the presence of five cations. We observed multiple cross-responses (induction of specific metal resistance by other metals), suggesting that the cellular defense of C. metallidurans against heavy metal stress involves various regulons and probably has multiple stages, including a more general response and a more metal-specific response. PMID:17675385

  11. Ribosome-inactivating proteins from the seeds of Saponaria officinalis L. (soapwort), of Agrostemma githago L. (corn cockle) and of Asparagus officinalis L. (asparagus), and from the latex of Hura crepitans L. (sandbox tree).

    PubMed

    Stirpe, F; Gasperi-Campani, A; Barbieri, L; Falasca, A; Abbondanza, A; Stevens, W A

    1983-12-15

    Ribosome-inactivating proteins, similar to those already known [Barbieri & Stirpe (1982) Cancer Surveys 1, 489-520] were purified from the seeds of Saponaria officinalis (two proteins), of Agrostemma githago (three proteins), and of Asparagus officinalis (three proteins), and from the latex of Hura crepitans (one protein). The yield ranged from 8 to 400 mg/100 g of starting material. All proteins have an Mr of approx. 30000 and an alkaline isoelectric point. Their sugar content varies from 0 (proteins from S. officinalis) to 40% (protein from H. crepitans). The ribosome-inactivating proteins inhibit protein synthesis by rabbit reticulocyte lysate, the ID50 (concentration giving 50% inhibition) ranging from 1 ng/ml (a protein from S. officinalis) to 18 ng/ml (a protein from A. githago). Those which were tested (the proteins from S. officinalis and from A. githago) also inhibit polymerization of phenylalanine by isolated ribosomes, acting in an apparently catalytic manner. The protein from H. crepitans inhibited protein synthesis by HeLa cells, with an ID50 of 4 micrograms/ml, whereas the proteins from S. officinalis and from A. githago had an ID50 of more than 50-100 micrograms/ml. The ribosome-inactivating proteins from S. officinalis and from A. githago reduced the number of local lesions by tobacco-mosaic virus in the leaves of Nicotiana glutinosa.

  12. Deep Sub-micro mol{\\cdot }mol^{-1} Water-Vapor Measurement by Dual-Ball SAW Sensors for Temperature Compensation

    NASA Astrophysics Data System (ADS)

    Takeda, N.; Oizumi, T.; Tsuji, T.; Akao, S.; Takayanagi, K.; Nakaso, N.; Yamanaka, K.

    2015-12-01

    A collimated surface acoustic wave (SAW) circles around the equator of a sphere hundreds of times. Because of the long distance travel of the collimated SAW, a small change in the SAW propagation caused by the environment of the sphere can be accumulated as a measurable range in amplitude and/or in delay time. So, a spherical SAW device enables highly sensitive water-vapor measurements. In this paper, deep sub \\upmu mol{\\cdot }mol^{-1} water-vapor detection by 1 mm diameter quartz crystal ball SAW sensors is described. To measure such a low water-vapor concentration in real time, it is necessary to compensate the temperature dependence of the ball SAW sensor, which is about 20 ppm{\\cdot }°C^{-1} in delay time change. A dual-frequency burst analog detector was developed for the temperature compensation in real time. By using a harmonic SAW sensor, which was excited by 80 MHz and 240 MHz at the same time, it was confirmed that the delay time drift for a temperature range of 21.0°C ± 1.0°C became less than 0.05 ppm in delay time change. By using dual-ball SAW sensors (which included a 150 MHz sensor with a water-vapor sensitive layer and a 240 MHz sensor as a reference), water-vapor concentrations from 0.1 \\upmu mol{\\cdot }mol^{-1} to 5 \\upmu mol{\\cdot }mol^{-1} were successfully measured. It appears that the delay time change is proportional to the square root of the water-vapor concentration. The detection limit determined by the electrical noise of the system was estimated at 0.01 \\upmu mol{\\cdot }mol^{-1}.

  13. An Introduction to Using the Method of Levels (MOL) Therapy to Work with People Experiencing Psychosis.

    PubMed

    Tai, Sara J

    2016-01-01

    This paper provides a basic introduction to using method of levels (MOL) therapy with people experiencing psychosis. As MOL is a direct application of perceptual control theory (PCT), a brief overview of the three main theoretical principles of this theory--control, conflict, and reorganization will be outlined in relation to understanding psychosis. In particular, how these principles form the basis of problem conceptualisation and determine what an MOL therapist is required to do during therapy will be illustrated. A practical description of MOL will be given, using case examples and short excerpts of therapeutic interactions. Some direct contrasts will also be made with cognitive behaviour therapy for psychosis (CBTp) and psychodynamic approaches (PA) in order to help illustrate the theory and practice of MOL. PMID:27052610

  14. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.

    PubMed

    Riccardi, Demian; Parks, Jerry M; Johs, Alexander; Smith, Jeremy C

    2015-04-27

    HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. The core is well-tested, well-documented, and easy to install across computational platforms. The goal of the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program. PMID:25793330

  15. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.

    PubMed

    Riccardi, Demian; Parks, Jerry M; Johs, Alexander; Smith, Jeremy C

    2015-04-27

    HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. The core is well-tested, well-documented, and easy to install across computational platforms. The goal of the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.

  16. Fotoexcitación de Moléculas Pequeñas

    NASA Astrophysics Data System (ADS)

    González Díaz, P. F.

    El modelo estocástico no puede justificar la excitación multi-fotónica de moléculas pequeñas o muy simétricas. Basándonos en un escenario de interacción radiación-molécula cooperativo para la absorción de N-1 fotones IR por un sistema de N niveles, se especula que un posible mecanismo para la excitación no estocástica de moléculas pudiera ser la generación de procesos caóticos intra-moleculares.

  17. MolLoc: a web tool for the local structural alignment of molecular surfaces.

    PubMed

    Angaran, Stefano; Bock, Mary Ellen; Garutti, Claudio; Guerra, Concettina

    2009-07-01

    MolLoc stands for Molecular Local surface comparison, and is a web server for the structural comparison of molecular surfaces. Given two structures in PDB format, the user can compare their binding sites, cavities or any arbitrary residue selection. Moreover, the web server allows the comparison of a query structure with a list of structures. Each comparison produces a structural alignment that maximizes the extension of the superimposition of the surfaces, and returns the pairs of atoms with similar physicochemical properties that are close in space after the superimposition. Based on this subset of atoms sharing similar physicochemical properties a new rototranslation is derived that best superimposes them. MolLoc approach is both local and surface-oriented, and therefore it can be particularly useful when testing if molecules with different sequences and folds share any local surface similarity. The MolLoc web server is available at http://bcb.dei.unipd.it/MolLoc.

  18. MOLS 2.0: software package for peptide modeling and protein-ligand docking.

    PubMed

    Paul, D Sam; Gautham, N

    2016-10-01

    We previously developed an algorithm to perform conformational searches of proteins and peptides, and to perform the docking of ligands to protein receptors. In order to identify optimal conformations and docked poses, this algorithm uses mutually orthogonal Latin squares (MOLS) to rationally sample the vast conformational (or docking) space, and then analyzes this relatively small sample using a variant of mean field theory. The conformational search part of the algorithm was denoted MOLS 1.0. The docking portion of the algorithm, which allows only "flexible ligand/rigid receptor" docking, was denoted MOLSDOCK. Both are FORTRAN-based command-line-only molecular docking computer programs, though a GUI was developed later for MOLS 1.0. Both the conformational search and the rigid receptor docking parts of the algorithm have been extensively validated. We have now further enhanced the capabilities of the program by incorporating "induced fit" side-chain receptor flexibility for docking peptide ligands. Benchmarking and extensive testing is now being carried out for the flexible receptor portion of the docking. Additionally, to make both the peptide conformational search and docking algorithms (the latter including both flexible ligand/rigid receptor and flexible ligand/flexible receptor techniques) more accessible to the research community, we have developed MOLS 2.0, which incorporates a new Java-based graphical user interface (GUI). Here, we give a detailed description of MOLS 2.0. The source code and binary for MOLS 2.0 are distributed free (under a GNU Lesser General Public License) to the scientific community. They are freely available for download at https://sourceforge.net/projects/mols2-0/files/ . PMID:27638416

  19. MOLS 2.0: software package for peptide modeling and protein-ligand docking.

    PubMed

    Paul, D Sam; Gautham, N

    2016-10-01

    We previously developed an algorithm to perform conformational searches of proteins and peptides, and to perform the docking of ligands to protein receptors. In order to identify optimal conformations and docked poses, this algorithm uses mutually orthogonal Latin squares (MOLS) to rationally sample the vast conformational (or docking) space, and then analyzes this relatively small sample using a variant of mean field theory. The conformational search part of the algorithm was denoted MOLS 1.0. The docking portion of the algorithm, which allows only "flexible ligand/rigid receptor" docking, was denoted MOLSDOCK. Both are FORTRAN-based command-line-only molecular docking computer programs, though a GUI was developed later for MOLS 1.0. Both the conformational search and the rigid receptor docking parts of the algorithm have been extensively validated. We have now further enhanced the capabilities of the program by incorporating "induced fit" side-chain receptor flexibility for docking peptide ligands. Benchmarking and extensive testing is now being carried out for the flexible receptor portion of the docking. Additionally, to make both the peptide conformational search and docking algorithms (the latter including both flexible ligand/rigid receptor and flexible ligand/flexible receptor techniques) more accessible to the research community, we have developed MOLS 2.0, which incorporates a new Java-based graphical user interface (GUI). Here, we give a detailed description of MOLS 2.0. The source code and binary for MOLS 2.0 are distributed free (under a GNU Lesser General Public License) to the scientific community. They are freely available for download at https://sourceforge.net/projects/mols2-0/files/ .

  20. SCWRL and MolIDE: computer programs for side-chain conformation prediction and homology modeling.

    PubMed

    Wang, Qiang; Canutescu, Adrian A; Dunbrack, Roland L

    2008-01-01

    SCWRL and MolIDE are software applications for prediction of protein structures. SCWRL is designed specifically for the task of prediction of side-chain conformations given a fixed backbone usually obtained from an experimental structure determined by X-ray crystallography or NMR. SCWRL is a command-line program that typically runs in a few seconds. MolIDE provides a graphical interface for basic comparative (homology) modeling using SCWRL and other programs. MolIDE takes an input target sequence and uses PSI-BLAST to identify and align templates for comparative modeling of the target. The sequence alignment to any template can be manually modified within a graphical window of the target-template alignment and visualization of the alignment on the template structure. MolIDE builds the model of the target structure on the basis of the template backbone, predicted side-chain conformations with SCWRL and a loop-modeling program for insertion-deletion regions with user-selected sequence segments. SCWRL and MolIDE can be obtained at (http://dunbrack.fccc.edu/Software.php).

  1. Microwave sintering of ZrO{sub 2}-12 mol% CeO{sub 2}

    SciTech Connect

    Janney, M.A.; Jackson, M.L.; Kimrey, H.D.

    1993-12-31

    Sintering of ZrO{sub 2}-12 mol% CeO{sub 2} was accelerated by microwave processing at 2.45 GHz as compared with conventional firing. However, the size of the ``microwave effect`` was significantly smaller than that which was previously observed for microwave sintering of ZrO{sub 2}-8 mol% Y{sub 2}O{sub 3}. The difference in the effect that the microwave field had on the two zirconia systems is interpreted in terms of their ionic conductivities.

  2. COOMET.QM-K93 (COOMET 615/RU/13): key comparison in the field of measuring of the ethanol amount fraction in nitrogen (120 μmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Efremova, O. V.; Fatina, O. V.; Orshanskaia, A. A.; Rozhnov, M. S.; Melnyk, D. M.; Petryshyn, P. V.

    2016-01-01

    The relevance of the COOMET.QM-K93 comparison is founded on paying particular attention to reliability of measurements which are performed during the medical examination of drivers of vehicles in order to assess the degree of alcoholic intoxication. Standard gas mixtures of ethanol in nitrogen in cylinders under pressure play a key role in providing metrological assurance of breath-alcohol analyzers. Participating laboratories: VNIIM and Ukrmetrteststandart. This comparison was carried out in 2014-2015. This supplementary comparison supports CMC claims for: ethanol in the range 50-500 μmol/mol in a matrix of either nitrogen or synthetic air. Results: The results are consistent with the reference values. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  3. Simplifying and enhancing the use of PyMOL with horizontal scripts.

    PubMed

    Mooers, Blaine H M

    2016-10-01

    Scripts are used in PyMOL to exert precise control over the appearance of the output and to ease remaking similar images at a later time. We developed horizontal scripts to ease script development. A horizontal script makes a complete scene in PyMOL like a traditional vertical script. The commands in a horizontal script are separated by semicolons. These scripts are edited interactively on the command line with no need for an external text editor. This simpler workflow accelerates script development. In using PyMOL, the illustration of a molecular scene requires an 18-element matrix of view port settings. The default format spans several lines and is laborious to manually reformat for one line. This default format prevents the fast assembly of horizontal scripts that can reproduce a molecular scene. We solved this problem by writing a function that displays the settings on one line in a compact format suitable for horizontal scripts. We also demonstrate the mapping of aliases to horizontal scripts. Many aliases can be defined in a single script file, which can be useful for applying costume molecular representations to any structure. We also redefined horizontal scripts as Python functions to enable the use of the help function to print documentation about an alias to the command history window. We discuss how these methods of using horizontal scripts both simplify and enhance the use of PyMOL in research and education.

  4. Automated protein motif generation in the structure-based protein function prediction tool ProMOL.

    PubMed

    Osipovitch, Mikhail; Lambrecht, Mitchell; Baker, Cameron; Madha, Shariq; Mills, Jeffrey L; Craig, Paul A; Bernstein, Herbert J

    2015-12-01

    ProMOL, a plugin for the PyMOL molecular graphics system, is a structure-based protein function prediction tool. ProMOL includes a set of routines for building motif templates that are used for screening query structures for enzyme active sites. Previously, each motif template was generated manually and required supervision in the optimization of parameters for sensitivity and selectivity. We developed an algorithm and workflow for the automation of motif building and testing routines in ProMOL. The algorithm uses a set of empirically derived parameters for optimization and requires little user intervention. The automated motif generation algorithm was first tested in a performance comparison with a set of manually generated motifs based on identical active sites from the same 112 PDB entries. The two sets of motifs were equally effective in identifying alignments with homologs and in rejecting alignments with unrelated structures. A second set of 296 active site motifs were generated automatically, based on Catalytic Site Atlas entries with literature citations, as an expansion of the library of existing manually generated motif templates. The new motif templates exhibited comparable performance to the existing ones in terms of hit rates against native structures, homologs with the same EC and Pfam designations, and randomly selected unrelated structures with a different EC designation at the first EC digit, as well as in terms of RMSD values obtained from local structural alignments of motifs and query structures. This research is supported by NIH grant GM078077. PMID:26573864

  5. Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

    PubMed

    Honkeldieva, Muhabbat; Talipov, Samat; Mardanov, Rustam; Ibragimov, Bakhtiyar

    2015-02-01

    The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18]. PMID:25878814

  6. Simplifying and enhancing the use of PyMOL with horizontal scripts.

    PubMed

    Mooers, Blaine H M

    2016-10-01

    Scripts are used in PyMOL to exert precise control over the appearance of the output and to ease remaking similar images at a later time. We developed horizontal scripts to ease script development. A horizontal script makes a complete scene in PyMOL like a traditional vertical script. The commands in a horizontal script are separated by semicolons. These scripts are edited interactively on the command line with no need for an external text editor. This simpler workflow accelerates script development. In using PyMOL, the illustration of a molecular scene requires an 18-element matrix of view port settings. The default format spans several lines and is laborious to manually reformat for one line. This default format prevents the fast assembly of horizontal scripts that can reproduce a molecular scene. We solved this problem by writing a function that displays the settings on one line in a compact format suitable for horizontal scripts. We also demonstrate the mapping of aliases to horizontal scripts. Many aliases can be defined in a single script file, which can be useful for applying costume molecular representations to any structure. We also redefined horizontal scripts as Python functions to enable the use of the help function to print documentation about an alias to the command history window. We discuss how these methods of using horizontal scripts both simplify and enhance the use of PyMOL in research and education. PMID:27488983

  7. Final report on international comparison CCQM-K74: Nitrogen dioxide, 10 µmol/mol

    NASA Astrophysics Data System (ADS)

    Flores, Edgar; Idrees, Faraz; Moussay, Philippe; Viallon, Joële; Wielgosz, Robert; Fernández, Teresa; Ramírez, Sergio; Rojo, Andrés; Shinji, Uehara; Waldén, Jari; Sega, Michela; Sang-Hyub, Oh; Macé, Tatiana; Couret, Cedric; Qiao, Han; Smeulders, Damian; Guenther, Franklin R.; Thorn, William J., III; Tshilongo, James; Godwill Ntsasa, Napo; Štovcík, Viliam; Valková, Miroslava; Konopelko, Leonid; Gromova, Elena; Nieuwenkamp, Gerard; Wessel, Rob M.; Milton, Martin; Harling, Alice; Vargha, Gergely; Tuma, Dirk; Kohl, Anka; Schulz, Gert

    2012-01-01

    There is a high international priority attached to activities which reduce NOx in the atmosphere. The current level of permitted emissions is typically between 50 µmol/mol and 100 µmol/mol, but lower values are expected in the future. Currently, ambient air quality monitoring regulations also require the measurement of NOx mole fractions as low as 0.2 µmol/mol. The production of accurate standards at these levels of mole fractions requires either dilution of a stable higher concentration gas standard or production by a dynamic technique, for example one based on permeation tubes. The CCQM-K74 key comparison was designed to evaluate the level of comparability of National Metrology Institutes' measurement capabilities and standards for nitrogen dioxide (NO2) at a nominal mole fraction of 10 µmol/mol. The measurements of this key comparison took place from June 2009 to May 2010. Seventeen laboratories took part in this comparison coordinated by the BIPM and VSL. The key comparison reference value was based on BIPM measurement results, and the standard measurement uncertainty of the reference value was 0.042 µmol/mol. This key comparison demonstrated that the results of the majority of the participants agreed within limits of ±3% relative to the reference value. The results of only one laboratory lay significantly outside these limits. Likewise this comparison made clear that a full interpretation of the results of the comparison needed to take into account the presence of nitric acid (in the range 100 nmol/mol to 350 nmol/mol) in the cylinders circulated as part of the comparison, as well as the possible presence of nitric acid in the primary standards used by participating laboratories. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the

  8. Identification of a new gene, molR, essential for utilization of molybdate by Escherichia coli.

    PubMed Central

    Lee, J H; Wendt, J C; Shanmugam, K T

    1990-01-01

    A mutation in a new gene, molR, prevented the synthesis in Escherichia coli of molybdoenzymes, including the two formate dehydrogenase isoenzymes, nitrate reductase and trimethylamine-N-oxide reductase. This phenotype was suppressed by supplementing the media with molybdate. Thus, the molR mutant was phenotypically similar to previously described chlD mutants, thought to be defective in molybdate transport. The molR gene is located at 65.3 min in the E. coli chromosome, in contrast to the chlD gene, which maps at 17 min and thus can be readily distinguished. The molR gene is also cotransducible with a hitherto unidentified gene essential for the production of 2-oxoglutarate from isocitrate, designated icdB (located at 66 min). The molR mutant strain SE1100 also failed to produce the hydrogenase component of formate hydrogenlyase (HYD3) in molybdate-unsupplemented media. The amount of molybdate required by strain SE1100 for the production of parental levels of formate hydrogenlyase activity was dependent on the growth medium. In Luria-Bertani medium, this value was about 100 microM, and in glucose-minimal medium, 1.0 microM was sufficient. In low-sulfur medium, this value decreased to about 50 nM. The addition of sulfate or selenite increased the amount of molybdate needed for the production of formate hydrogenlyase activity. These data suggest that in the absence of the high-affinity molybdate transport system, E. coli utilizes sulfate and selenite transport systems for transporting molybdate, preferring sulfate transport over the selenite transport system. PMID:2156810

  9. The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Yurchenko, Sergei N.; Al-Refaie, Ahmed F.; Barton, Emma J.; Chubb, Katy L.; Coles, Phillip A.; Diamantopoulou, S.; Gorman, Maire N.; Hill, Christian; Lam, Aden Z.; Lodi, Lorenzo; McKemmish, Laura K.; Na, Yueqi; Owens, Alec; Polyansky, Oleg L.; Rivlin, Tom; Sousa-Silva, Clara; Underwood, Daniel S.; Yachmenev, Andrey; Zak, Emil

    2016-09-01

    The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is specified. This structure augments the provision of energy levels (and hence transition frequencies) and Einstein $A$ coefficients with other key properties, including lifetimes of individual states, temperature-dependent cooling functions, Land\\'e $g$-factors, partition functions, cross sections, $k$-coefficients and transition dipoles with phase relations. Particular attention is paid to the treatment of pressure broadening parameters. The new data structure includes a definition file which provides the necessary information for utilities accessing ExoMol through its application programming interface (API). Prospects for the inclusion of new species into the database are discussed.

  10. Ligand-based virtual screening interface between PyMOL and LiSiCA.

    PubMed

    Dilip, Athira; Lešnik, Samo; Štular, Tanja; Janežič, Dušanka; Konc, Janez

    2016-01-01

    Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug development. It is based on the similarity principle and is used to reduce the chemical space of large databases to a manageable size where chosen ligands can be experimentally tested. Ligand-based virtual screening can also be used to identify bioactive molecules with different basic scaffolds compared to already known bioactive molecules, thus having the potential to increase the structural variability of compounds. Here, we present an interface between the popular molecular graphics system PyMOL and the ligand-based virtual screening software LiSiCA available at http://insilab.org/lisica-plugin and demonstrate how this interface can be used in the early stages of drug discovery process.Graphical AbstractLigand-based virtual screening interface between PyMOL and LiSiCA. PMID:27606012

  11. A systematic framework for evaluating standard cell middle-of-line (MOL) robustness for multiple patterning

    NASA Astrophysics Data System (ADS)

    Xu, Xiaoqing; Cline, Brian; Yeric, Greg; Yu, Bei; Pan, David Z.

    2015-03-01

    Multiple patterning (triple and quadruple patterning) is being considered for use on the Middle-Of-Line (MOL) layers at the 10nm technology node and beyond.1 For robust standard cell design, designers need to improve the inter-cell compatibility for all combinations of cells and cell placements. Multiple patterning colorability checks break the locality of traditional rule checking and N-wise checks are strongly needed to verify the multiple patterning colorability for layout interaction across cell boundaries. In this work, a systematic framework is proposed to evaluate the library-level robustness over multiple patterning from two perpectives, including illegal cell combinations and full chip interactions. With efficient N-wise checks, the vertical and horizontal boundary checks are explored to predict illegal cell combinations. For full chip interactions, random benchmarks are generated by cell shifting and tested to evaluate the placement-level efforts needed to reduce the quadruple patterning to triple patterning for the MOL layer.

  12. Towards J/mol Accuracy for the Cohesive Energy of Solid Argon.

    PubMed

    Schwerdtfeger, Peter; Tonner, Ralf; Moyano, Gloria E; Pahl, Elke

    2016-09-26

    The cohesive energies of argon in its cubic and hexagonal closed packed structures are computed with an unprecedented accuracy of about 5 J mol(-1) (corresponding to 0.05 % of the total cohesive energy). The same relative accuracy with respect to experimental data is also found for the face-centered cubic lattice constant deviating by ca. 0.003 Å. This level of accuracy was enabled by using high-level theoretical, wave-function-based methods within a many-body decomposition of the interaction energy. Static contributions of two-, three-, and four-body fragments of the crystal are all individually converged to sub-J mol(-1) accuracy and complemented by harmonic and anharmonic vibrational corrections. Computational chemistry is thus achieving or even surpassing experimental accuracy for the solid-state rare gases. PMID:27593519

  13. MolProbity: all-atom structure validation for macromolecular crystallography

    SciTech Connect

    Chen, Vincent B.; Arendall, W. Bryan III; Headd, Jeffrey J.; Keedy, Daniel A.; Immormino, Robert M.; Kapral, Gary J.; Murray, Laura W.; Richardson, Jane S.; Richardson, David C.

    2010-01-01

    MolProbity structure validation will diagnose most local errors in macromolecular crystal structures and help to guide their correction. MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors’ contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database.

  14. Azahar: a PyMOL plugin for construction, visualization and analysis of glycan molecules.

    PubMed

    Arroyuelo, Agustina; Vila, Jorge A; Martin, Osvaldo A

    2016-08-01

    Glycans are key molecules in many physiological and pathological processes. As with other molecules, like proteins, visualization of the 3D structures of glycans adds valuable information for understanding their biological function. Hence, here we introduce Azahar, a computing environment for the creation, visualization and analysis of glycan molecules. Azahar is implemented in Python and works as a plugin for the well known PyMOL package (Schrodinger in The PyMOL molecular graphics system, version 1.3r1, 2010). Besides the already available visualization and analysis options provided by PyMOL, Azahar includes 3 cartoon-like representations and tools for 3D structure caracterization such as a comformational search using a Monte Carlo with minimization routine and also tools to analyse single glycans or trajectories/ensembles including the calculation of radius of gyration, Ramachandran plots and hydrogen bonds. Azahar is freely available to download from http://www.pymolwiki.org/index.php/Azahar and the source code is available at https://github.com/agustinaarroyuelo/Azahar . PMID:27549814

  15. SigMol: repertoire of quorum sensing signaling molecules in prokaryotes.

    PubMed

    Rajput, Akanksha; Kaur, Karambir; Kumar, Manoj

    2016-01-01

    Quorum sensing is a widespread phenomenon in prokaryotes that helps them to communicate among themselves and with eukaryotes. It is driven through quorum sensing signaling molecules (QSSMs) in a density dependent manner that assists in numerous biological functions like biofilm formation, virulence factors secretion, swarming motility, bioluminescence, etc. Despite immense implications, dedicated resources of QSSMs are lacking. Therefore, we have developed SigMol (http://bioinfo.imtech.res.in/manojk/sigmol), a specialized repository of these molecules in prokaryotes. SigMol harbors information on QSSMs pertaining to different quorum sensing signaling systems namely acylated homoserine lactones (AHLs), diketopiperazines (DKPs), 4-hydroxy-2-alkylquinolines (HAQs), diffusible signal factors (DSFs), autoinducer-2 (AI-2) and others. Database contains 1382: entries of 182: unique signaling molecules from 215: organisms. It encompasses biological as well as chemical aspects of signaling molecules. Biological information includes genes, preliminary bioassays, identification assays and applications, while chemical detail comprises of IUPAC name, SMILES and structure. We have provided user-friendly browsing and searching facilities for easy data retrieval and comparison. We have gleaned information of diverse QSSMs reported in literature at a single platform 'SigMol'. This comprehensive resource will assist the scientific community in understanding intraspecies, interspecies or interkingdom networking and further help to unfold different facets of quorum sensing and related therapeutics. PMID:26490957

  16. SigMol: repertoire of quorum sensing signaling molecules in prokaryotes.

    PubMed

    Rajput, Akanksha; Kaur, Karambir; Kumar, Manoj

    2016-01-01

    Quorum sensing is a widespread phenomenon in prokaryotes that helps them to communicate among themselves and with eukaryotes. It is driven through quorum sensing signaling molecules (QSSMs) in a density dependent manner that assists in numerous biological functions like biofilm formation, virulence factors secretion, swarming motility, bioluminescence, etc. Despite immense implications, dedicated resources of QSSMs are lacking. Therefore, we have developed SigMol (http://bioinfo.imtech.res.in/manojk/sigmol), a specialized repository of these molecules in prokaryotes. SigMol harbors information on QSSMs pertaining to different quorum sensing signaling systems namely acylated homoserine lactones (AHLs), diketopiperazines (DKPs), 4-hydroxy-2-alkylquinolines (HAQs), diffusible signal factors (DSFs), autoinducer-2 (AI-2) and others. Database contains 1382: entries of 182: unique signaling molecules from 215: organisms. It encompasses biological as well as chemical aspects of signaling molecules. Biological information includes genes, preliminary bioassays, identification assays and applications, while chemical detail comprises of IUPAC name, SMILES and structure. We have provided user-friendly browsing and searching facilities for easy data retrieval and comparison. We have gleaned information of diverse QSSMs reported in literature at a single platform 'SigMol'. This comprehensive resource will assist the scientific community in understanding intraspecies, interspecies or interkingdom networking and further help to unfold different facets of quorum sensing and related therapeutics.

  17. ExoMol: Molecular Line List for Exoplanets and Other Atmospheres

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Yurchenko, Sergei N.; Polyansky, Oleg

    2016-06-01

    The discovery of extrasolar planets is one of the major scientific advances of the last two decades. Thousands of planets have now been detected and astronomers are beginning to characterize their composition and physical characteristics. To do this requires a huge quantity of spectroscopic data most of which are not available from laboratory studies. The ExoMol project [1] is generating a comprehensive solution to this problem by providing spectroscopic data on all the molecular transitions of importance in the atmospheres of exoplanets. These data are widely applicable to other problems such studies on cool stars, brown dwarfs and circumstellar environments as well as industrial and technological problems on earth. ExoMol employs a mixture of first principles and empirically tuned quantum mechanical methods to compute comprehensive and very large rotation-vibration and rovibronic line lists. Results span a variety of closed (NaH, SiO, PN, NaCl, KCl, CS) and open (BeH, MgH, CaH, AlO, VO) shell diatomics to triatomics (HCN/HNC, SO_2, H_2S, H_3^+), tetratomics (H_2CO, PH_3, SO_3, H_2O_2), plus methane [2] and nitric acid [3]. This has led directly to the detection of new species in the atmospheres of exoplanets [4]. A new comprehensive data release has just been completed [5]. Progress on and future prospects of the project will be summarised. J. Tennyson, S. N. Yurchenko, Mon. Not. R. astr. Soc., 425, 21, 2012. S. N. Yurchenko, J. Tennyson, J. Bailey, M. D. J. Hollis, G Tinetti, Proc. Nat. Acad. Sci., 111, 9379, 2014. A. I. Pavlyuchko, S. N. Yurchenko, J. Tennyson, Mon. Not. R. astr. Soc., 452, 1702, 2015. A. Tsiaras et al, Astrophys. J., in press. J. Tennyson et al, J. Mol. Spectrosc., in press.

  18. VizieR Online Data Catalog: ExoMol line list for KCl (Barton+, 2014)

    NASA Astrophysics Data System (ADS)

    Barton, E. J.; Chui, C.; Golpayegani, S.; Yurchenko, S. N.; Tennyson, J.; Frohman, D. J.; Bernath, P. F.

    2014-03-01

    The files comprising this line list are in the standard ExoMol format, and are named sXXkYYcl.dat and tXXkYYcl.dat, where XX and YY are the mass numbers of the potassium and chlorine isotopes, respectively. The isotopologues covered are: (39K)(35Cl), (39K)(37Cl), (41K)(35Cl) and (41K)(37Cl). The partition functions from 1-3000K in 1K intervals for these isotopologues of KCl are also provided in files named pXXkYYcl.dat and consist of two columns (T/K followed by Q). (12 data files).

  19. Classification moléculaire du cancer du sein au Maroc

    PubMed Central

    Fouad, Abbass; Yousra, Akasbi; Kaoutar, Znati; Omar, El Mesbahi; Afaf, Amarti; Sanae, Bennis

    2012-01-01

    Introduction La classification moléculaire des cancers du sein basée sur l'expression génique puis sur le profil protéique a permis de distinguer cinq groupes moléculaires: luminal A, luminal B, Her2/neu, basal-like et non-classées. L'objectif de cette étude réalisée au CHU Hassan II de Fès est de classer 335 cancers du sein infiltrant en groupes moléculaires, puis de les corréler avec les caractéristiques clinicopathologiques. Méthodes Etude rétrospective étalée sur 45 mois, comportant 335 patientes colligées au CHU pour le diagnostic et le suivi. Les tumeurs sont analysées histologiquement et classées après une étude immunohistochimique en groupes: luminal A, luminal B, Her2+, basal-like et non-classées. Résultats 54.3% des tumeurs sont du groupe luminal A, 16% luminal B, 11.3% Her2+, 11.3% basal-like et 7% non-classées. Le groupe luminal A renferme le plus faible taux de grade III, d'emboles vasculaires ainsi que de métastases; alors que le groupe des non-classées et basal-like représentent un taux élevé de grade III, une faible proportion d'emboles vasculaires et d'envahissement ganglionnaire. Ces facteurs sont significativement élevés dans les groupes luminal B et Her2+ avec un taux de survie globale de 78% et 76% respectivement. Dans le groupe luminal A, la survie globale des patientes est élevée (87%) alors qu'elle n'est que de 49% dans le groupe des triples négatifs (basal-like et non-classés). Conclusion Le groupe luminal B est différent du luminal A et il est de pronostic péjoratif vis à vis du groupe Her2+. Les caractéristiques clinicopathologiques concordent avec le profil moléculaire donc devraient être pris en considération comme facteurs pronostiques. PMID:23396646

  20. Moléculas orgánicas obtenidas en simulaciones experimentales del medio interestelar.

    NASA Astrophysics Data System (ADS)

    Muñoz-Caro, Guillermo Manuel

    Las nubes moleculares son regiones de formación de estrellas, con temperaturas cinéticas entre 10-50 K y densidades de 103-106 átomos cm-3. Su materia está formada por gas y polvo interestelar. Estas partículas de polvo están cubiertas por una fina capa de hielo, de unos 0.01 μm, que contiene H2O y a menudo CO, CO2, CH3OH y NH3. El hielo es presumiblemente irradiado por fotones ultravioleta y rayos cósmicos en las zonas poco profundas de las nubes moleculares y las regiones circunestelares. En un sistema de vacío, P ˜ 10-7 mbar, simulamos la deposición de hielo a partir de 10 K y la irradiación ultravioleta por medio de una lámpara de descarga de hidrógeno activada con microondas. La evolución del hielo se observa por medio de un espectrómetro infrarrojo. De este modo es posible determinar la composición del hielo observado en el medio interestelar y predecir la presencia de moléculas aún no detectadas en el espacio, que han sido producto del procesamiento del hielo en nuestros experimentos. También es posible calentar el sistema hasta temperatura ambiente para sublimar el hielo depositado. Cuando el hielo ha sido previamente irradiado, se observa un residuo compuesto por moléculas orgánicas complejas, algunas prebióticas, como varios ácidos carboxílicos, aminas, amidas, ésteres y en menor proporción moléculas heterocíclicas y aminoácidos. Algunas de estas moléculas podrían detectarse en estado gaseoso por medio de observaciones milimétricas y de radio. También podrían estar presentes en el polvo cometario, cuyo análisis químico está planeado por las misiones Stardust y Rosetta. Mientras tanto, nuestro grupo está llevando a cabo el análisis de partículas de polvo interplanetario (IDPs), algunas de las cuales pueden ser de origen cometario. Al igual que ocurre con los productos obtenidos por irradiación del hielo en nuestros experimentos, algunas IDPs son ricas en material orgánico que contiene oxígeno.

  1. Data structures for ExoMol: Molecular line lists for exoplanet and other atmospheres

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Hill, Christian; Yurchenko, Sergei N.

    2013-07-01

    At elevated temperatures the spectra of polyatomic molecules become extremely complicated with millions, or even billions, of transitions potentially playing an important role. The atmospheres of cool stars and "hot Jupiter" extrasolar planets are rich with molecules in the temperature range 1000 to 3000 K and their properties are strongly influenced by the infrared and visible spectra of these molecules. Access to extensive lists of transitions is essential for interpreting even the rather simple spectra that can be obtained from exoplanets. So far there are extensive, reliable lists of spectral lines for a number species including some stable diatomics, water and ammonia. Data are almost completely lacking for many key species such as methane. The ExoMol project aims to construct line lists of molecular transitions suitable for spectroscopic and atmospheric modelling of cool stars and exoplanets. At high temperatures it is necessary to consider huge numbers of lines even for a single species. Examples of line lists are given; data protocols defined and data handling issues which arise from trying to distribute these huge datasets discussed. In particular, a uniform but flexible format is given for the representation of line lists and cross sections resulting from the ExoMol project.

  2. MolProbity’s Ultimate Rotamer-Library Distributions for Model Validation

    PubMed Central

    Hintze, Bradley J.; Lewis, Steven M.; Richardson, Jane S.; Richardson, David C.

    2016-01-01

    Here we describe the updated MolProbity rotamer-library distributions derived from an order-of-magnitude larger and more stringently quality-filtered dataset of about 8000 (vs. 500) protein chains, and we explain the resulting changes and improvements to model validation as seen by users. To include only sidechains with satisfactory justification for their given conformation, we added residue-specific filters for electron-density value and model-to-density fit. The combined new protocol retains a million residues of data, while cleaning up false-positive noise in the multi-χ datapoint distributions. It enables unambiguous characterization of conformational clusters nearly 1000-fold less frequent than the most common ones. We describe examples of local interactions that favor these rare conformations, including the role of authentic covalent bond-angle deviations in enabling presumably strained sidechain conformations. Further, along with favored and outlier, an allowed category (0.3% to 2.0% occurrence in reference data) has been added, analogous to Ramachandran validation categories. The new rotamer distributions are used for current rotamer validation in Mol-Probity and PHENIX, and for rotamer choice in PHENIX model-building and refinement. The multi-dimensional χ distributions and Top8000 reference dataset are freely available on GitHub. These rotamers are termed “ultimate” because data sampling and quality are now fully adequate for this task, and also because we believe the future of conformational validation should integrate sidechain with backbone criteria. PMID:27018641

  3. SigMol: repertoire of quorum sensing signaling molecules in prokaryotes

    PubMed Central

    Rajput, Akanksha; Kaur, Karambir; Kumar, Manoj

    2016-01-01

    Quorum sensing is a widespread phenomenon in prokaryotes that helps them to communicate among themselves and with eukaryotes. It is driven through quorum sensing signaling molecules (QSSMs) in a density dependent manner that assists in numerous biological functions like biofilm formation, virulence factors secretion, swarming motility, bioluminescence, etc. Despite immense implications, dedicated resources of QSSMs are lacking. Therefore, we have developed SigMol (http://bioinfo.imtech.res.in/manojk/sigmol), a specialized repository of these molecules in prokaryotes. SigMol harbors information on QSSMs pertaining to different quorum sensing signaling systems namely acylated homoserine lactones (AHLs), diketopiperazines (DKPs), 4-hydroxy-2-alkylquinolines (HAQs), diffusible signal factors (DSFs), autoinducer-2 (AI-2) and others. Database contains 1382 entries of 182 unique signaling molecules from 215 organisms. It encompasses biological as well as chemical aspects of signaling molecules. Biological information includes genes, preliminary bioassays, identification assays and applications, while chemical detail comprises of IUPAC name, SMILES and structure. We have provided user-friendly browsing and searching facilities for easy data retrieval and comparison. We have gleaned information of diverse QSSMs reported in literature at a single platform ‘SigMol’. This comprehensive resource will assist the scientific community in understanding intraspecies, interspecies or interkingdom networking and further help to unfold different facets of quorum sensing and related therapeutics. PMID:26490957

  4. Kilogramm und Mol: SI-Basiseinheiten für Masse und Stoffmenge

    NASA Astrophysics Data System (ADS)

    Becker, Peter; Gläser, Michael

    2001-11-01

    Das Kilogramm ist eine SI-Basiseinheit, die bislang nicht hinreichend genau auf Naturkonstanten zurückgeführt werden kann. Gegenwärtig gibt es verschiedene Vorschläge, dieses Problem zu lösen. Ein Vorschlag ist die Neudefinition des Kilogramm auf Basis atomarer Massen. An der Physikalisch-Technischen Bundesanstalt (PTB) wird dazu an zwei verschiedenen Verfahren geforscht. Beim ersten Verfahren werden Goldionen zu einer Referenzmasse akkumuliert, beim zweiten die Avogadro-Konstante an einem Silizium-Einkristall bestimmt. Beide Verfahren könnten eine genau bestimmbare Zahl von Atomen liefern, mit der das Kilogramm neu definiert werden könnte. Dies könnte eine Zahl von 197 Au, von 28 Si oder auch von 12 C-Atomen sein, auf der bereits die SI-Einheit der Stoffmenge des Mol basiert.

  5. VizieR Online Data Catalog: ExoMol line lists for CS isotopologues (Paulose+, 2015)

    NASA Astrophysics Data System (ADS)

    Paulose, G.; Barton, E. J.; Yurchenko, S. N.; Tennyson, J.

    2015-07-01

    The files comprising this line list are in the standard ExoMol format, and are named XXcYYsst.dat, XXcYYstr.dat, where XX and YY are the mass numbers of the Carbon and Sulphur isotopes, respectively. The isotopologues covered including their nuclear spin degeneracy factors g_ns are: (12C)(32S) g_ns = 1 (12C)(33S) g_ns = 4 (12C)(34S) g_ns = 1 (12C)(36S) g_ns = 1 (13C)(32S) g_ns = 2 (13C)(33S) g_ns = 8 (13C)(34S) g_ns = 2 (13C)(36S) g_ns = 2 The partition functions from 1-3000K in 1K intervals for these isotopologues of CS are also provided in files named XXcYYspf.dat. (24 data files).

  6. Moléculas orgánicas no-rígidas

    NASA Astrophysics Data System (ADS)

    Senent Díez, M. L.

    Se destaca la importancia del estudio espectroscópico ab initio de una serie de moléculas no-rígidas detectadas en el medio interestelar (acetona, dimetil-eter, etanol, metanol, metilamina, ldots), así como los últimos avances del desarrollo de la metodología para el tratamiento teórico de estas especies. Se describe, a modo de ejemplo, el análisis del espectro roto-torsional de la molécula de glicoaldehido que ha sido recientemente detectada en el centro Galáctico Sagitario B2 (N) [1]. Esta especie presenta dos movimientos de gran amplitud que interaccionan, descansan en el Infrarrojo Lejano y le confiere propiedades no-rígidas. La molécula puede existir en posiciones cis y trans y presenta cinco confórmeros estables, tres de simetría Cs (I, II y IV) y un doble mínimo trans de simetría C1 (III) . La conformación favorita, I, presenta simetría Cs y se estabiliza por la formación de un puente de hidrógeno entre los grupos OH y C=O. Los mínimos secundarios II, III, y IV se han determinado a 1278.2 cm-1 (trans, Cs), 1298.8 cm-1 (trans, C1) y 1865.2 cm-1 (cis, Cs) con cálculos MP4/cc-pVQZ que incluyen sustituciones triples. Para determinar que vibraciones interaccionan con las torsiones, se ha realizado un análisis armónico en los mínimos. Las frecuencias fundamentales armónicas correspondientes al mínimo I se han calculado en 213.4 cm-1 (torsión C-C) y 425.7 cm-1 (torsión OH). Es de esperar que tan sólo dos vibraciones, la flexión del grupo C-C-O y el aleteo del hidrógeno del grupo aldehídico puedan desplazar el espectro torsional de la molécula aislada. Para determinar el espectro torsional, se ha determinado la superficie de potencial en dos dimensiones mediante el cálculo ab initio de las geometrías y energías de 74 conformaciones seleccionadas. Estas últimas se han ajustado a un doble serie de Fourier. A partir de la PES y de los parámetros cinéticos del Hamiltoniano vibracional se han obtenido frecuencias e intensidades

  7. W4 theory for computational thermochemistry : in pursuit of confident sub-kJ/mol predictions.

    SciTech Connect

    Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B.; Chemistry; Weizmann Institute of Science

    2006-01-01

    In an attempt to improve on our earlier W3 theory [A. D. Boese et al., J. Chem. Phys. 120, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ({cflx T}{sub 4}), inclusion of connected quintuple excitations ({cflx T}{sub 5}), diagonal Born-Oppenheimer corrections (DBOC), and improved basis set extrapolation procedures. Revised experimental data for validation purposes were obtained from the latest version of the Active Thermochemical Tables thermochemical network. The recent CCSDT(Q) method offers a cost-effective way of estimating {cflx T}{sub 4} but is insufficient by itself if the molecule exhibits some nondynamical correlation. The latter considerably slows down basis set convergence for {cflx T}{sub 4}, and anomalous basis set convergence in highly polar systems makes two-point extrapolation procedures unusable. However, we found that the CCSDTQ-CCSDT(Q) difference converges quite rapidly with the basis set, and that the formula 1.10[CCSDT(Q)/cc-pVTZ+CCSDTQ/cc-pVDZ-CCSDT(Q)/cc-pVDZ] offers a very reliable as well as fairly cost-effective estimate of the basis set limit {cflx T}{sub 4} contribution. The {cflx T}{sub 5} contribution converges very rapidly with the basis set, and even a simple double-zeta basis set appears to be adequate. The largest {cflx T}{sub 5} contribution found in the present work is on the order of 0.5 kcal/mol (for ozone). DBOCs are significant at the 0.1 kcal/mol level in hydride systems. Post-CCSD(T) contributions to the core-valence correlation energy are only significant at that level in systems with severe nondynamical correlation effects. Based on the accumulated experience, a new computational thermochemistry protocol for first- and second-row main-group systems, to be known as W4 theory, is proposed. Its computational cost is not insurmountably higher than that of the earlier W3 theory, while performance is markedly superior. Our W4 atomization energies for

  8. GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations.

    PubMed

    Bachega, José Fernando R; Timmers, Luís Fernando S M; Assirati, Lucas; Bachega, Leonardo R; Field, Martin J; Wymore, Troy

    2013-09-30

    Hybrid quantum chemical/molecular mechanical (QCMM) potentials are very powerful tools for molecular simulation. They are especially useful for studying processes in condensed phase systems, such as chemical reactions that involve a relatively localized change in electronic structure and where the surrounding environment contributes to these changes but can be represented with more computationally efficient functional forms. Despite their utility, however, these potentials are not always straightforward to apply since the extent of significant electronic structure changes occurring in the condensed phase process may not be intuitively obvious. To facilitate their use, we have developed an open-source graphical plug-in, GTKDynamo that links the PyMOL visualization program and the pDynamo QC/MM simulation library. This article describes the implementation of GTKDynamo and its capabilities and illustrates its application to QC/MM simulations.

  9. Rotation moléculaire en temps réel dans l'eau liquide

    NASA Astrophysics Data System (ADS)

    Amir, W.; Lascoux, N.; Gallot, G.; Gale, G.; Pommeret, S.; Leicknam, J.-Ci.; Bratos, S.

    2002-06-01

    La connaissance déjà acquise sur la dynamique de la liaison hydrogène dans l'eau liquide grâce au développement de laser délivrant des impulsions ultra-courtes dans l'infrarouge moyen nous permet de filmer la rotation de molécules HDO dans une solution D2O. L'expérience réalisée au laboratoire est basée sur la technique de spectroscopie pompe sonde résolue en polarisation. L'anisotropie mesurée permet de détecter en temps réel l'angle de déflexion du moment dipolaire de transition dont le point de départ est la direction du faisceau laser de pompe.

  10. Calixarene-based mol­ecular capsule from olefin metathesis

    PubMed Central

    Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M.

    2013-01-01

    The reaction of tetra­kis­(all­yloxy)calix[4]arene with the first-generation Grubbs catalyst, followed by catalytic hydrogenation, gave the novel bis-calixarene 15,20,46,51,64,69,74,79-octa­oxatridecacyclo[32.28.8.83,28.113,53.122,44.09,14.021,26.038,70.040,45.052,57.059,63.07,80.032,73]octa­conta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetra­cosa­ene benzene monosolvate, C72H72O8·C6H6. The structure consists of two calix[4]arene units connected by four-carbon chains at each of the four O atoms on their narrow rims, to form a cage. Each of the calix[4]arene units has a flattened cone conformation in which two of the opposite aryl groups are closer together and nearly parallel [dihedral angle between planes = 7.35 (16)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 72.20 (8)°]. While the cavity contains no solvent or other guest mol­ecule, there is benzene solvent mol­ecule in the lattice. Two of the alkyl linking arms were disordered over two conformations with occupancies of 0.582 (3)/0.418 (3) and 0.33 (4)/0.467 (4). They were constrained to have similar metrical and thermal parameters. PMID:24046590

  11. Micropropagation of Prosopis chilensis (Mol.) Stuntz from young and mature plants.

    PubMed

    Caro, L A; Polci, P A; Lindström, L I; Echenique, C V; Hernández, L F

    2002-04-01

    Prosopis chilensis (Mol.) Stuntz (Algarrobo de Chile) is an important native tree species that can be grown in arid and semiarid regions for wood and forage production and environmental protection. Developing a simple and reliable in vitro protocol for cloning it would enable to improve it genetically. Explants of P. chilensis were taken from 4 months-old plants grown in the greenhouse or from adult trees grown in a natural environment. Nodal segments 1-2 cm long containing an axillary bud were selected from elongating shoots. These cuttings were aseptically cultured on two agar-solid basal media, MS or BTMm, and treated with 0.05 mg L-1 BA and 3 mg L-1 of either IAA, IBA or NAA. Sucrose (3% w/v) was used as carbon source. The percentage of sprouted cuttings and whole plant regeneration as well as its shoot and root length were recorded. Number, length and dry weight of shoots and roots were also measured. Rooting was successful with cuttings taken from young or adult plants, but explants from young plants showed a better response. Culturing in BTMm resulted in significantly greater shoot and root biomass than culturing in MS. Moreover, this response was higher in young explants when IBA was used as growth regulator. This paper reports a simple and effective method to micropropagate P. chilensis from young and adult plants. PMID:12058379

  12. [Use of mesquite cotyledon (Prosopis chilensis (Mol) Shuntz) in the manufacturing of cereal bars].

    PubMed

    Estévez, A M; Escobar, B; Ugarte, V

    2000-06-01

    Cereal bars with peanut and walnut has shown to be snack foods of good organoleptic characteristics and high caloric value, due to their content of protein, lipids and carbohydrates. Cotyledons of mezquite seeds have a high protein content which biological quality improves with thermal processing like toasting, microwave or moist heat under pressure. The purposes of this research were to study the use of mezquite cotyledon (Prosopis chilensis (Mol) Stuntz) in cereal bars with two different levels of peanut or walnut; and to determine the effect of two thermal treatment applied on the cotyledon upon the bar characteristics. Twelve different kind of bars were developed through the combination of two levels of peanut or walnut (15% and 18%); the use of mezquite cotyledon (0% and 6%); and the application of two thermal processing to the cotyledon (microwave and toasting). Cereal bars were analysed for chemical, physical and sensory characteristics: moisture, water activity, proximate chemical composition, sensory quality and acceptability. Moisture content of bars with peanut ranged between 10.4% and 10.9%; and for those with walnut, between 10.5% and 12.3%. Protein content was higher in the bars with mezquite cotiledon, being higher those with peanut. Thermal processing did not have any effect on the chemical composition. Bars with mezquite cotyledon treated by microwave showed a higher acceptability. PMID:11048586

  13. [Use of mesquite cotyledon (Prosopis chilensis (Mol) Shuntz) in the manufacturing of cereal bars].

    PubMed

    Estévez, A M; Escobar, B; Ugarte, V

    2000-06-01

    Cereal bars with peanut and walnut has shown to be snack foods of good organoleptic characteristics and high caloric value, due to their content of protein, lipids and carbohydrates. Cotyledons of mezquite seeds have a high protein content which biological quality improves with thermal processing like toasting, microwave or moist heat under pressure. The purposes of this research were to study the use of mezquite cotyledon (Prosopis chilensis (Mol) Stuntz) in cereal bars with two different levels of peanut or walnut; and to determine the effect of two thermal treatment applied on the cotyledon upon the bar characteristics. Twelve different kind of bars were developed through the combination of two levels of peanut or walnut (15% and 18%); the use of mezquite cotyledon (0% and 6%); and the application of two thermal processing to the cotyledon (microwave and toasting). Cereal bars were analysed for chemical, physical and sensory characteristics: moisture, water activity, proximate chemical composition, sensory quality and acceptability. Moisture content of bars with peanut ranged between 10.4% and 10.9%; and for those with walnut, between 10.5% and 12.3%. Protein content was higher in the bars with mezquite cotiledon, being higher those with peanut. Thermal processing did not have any effect on the chemical composition. Bars with mezquite cotyledon treated by microwave showed a higher acceptability.

  14. molSimplify: A toolkit for automating discovery in inorganic chemistry.

    PubMed

    Ioannidis, Efthymios I; Gani, Terry Z H; Kulik, Heather J

    2016-08-15

    We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide-and-conquer tactic that flexibly combines force-field preoptimization of organic fragments with alignment to first-principles-trained metal-ligand distances. Exploration of chemical space is enabled through random generation of ligands and intermolecular complexes from large chemical databases. We validate the generated structures with the root mean squared (RMS) gradients evaluated from density functional theory (DFT), which are around 0.02 Ha/au across a large 150 molecule test set. Comparison of molSimplify results to full optimization with the universal force field reveals that RMS DFT gradients are improved by 40%. Seamless generation of input files, preparation and execution of electronic structure calculations, and post-processing for each generated structure aids interpretation of underlying chemical and energetic trends. © 2016 Wiley Periodicals, Inc. PMID:27364957

  15. ExoMol molecular line lists - XIII. The spectrum of CaO

    NASA Astrophysics Data System (ADS)

    Yurchenko, Sergei N.; Blissett, Audra; Asari, Usama; Vasilios, Marcus; Hill, Christian; Tennyson, Jonathan

    2016-03-01

    An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states X 1Σ+, A' 1Π, A 1Σ+, a 3Π, and b 3Σ+. The ro-vibronic energies and corresponding wavefunctions were obtained by solving the fully coupled Schrödinger equation. Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (1) reassign the vibronic states for a large portion of the experimentally derived energies (van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255), (2) extended this list of energies to J = 61-118 and (3) suggest a new description of the resonances from the A 1Σ+-X 1Σ+ system. We used high level ab initio electric dipole moments reported previously (Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50) to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for 40Ca16O and is applicable for temperatures up to at least 5000 K. CaO has yet to be observed astronomically but its transitions are characterized by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at www.exomol.com.

  16. Dietary fibre concentrate from Chilean algarrobo (Prosopis chilensis (Mol.) Stuntz) pods: purification and characterization.

    PubMed

    Estévez, Ana María; Figuerola, Fernando; Bernuy, Enrique; Sáenz, Carmen

    2014-12-01

    Prosopis species are generally fast-growing, drought-resistant, nitrogen-fixing trees or shrubs. Fruits of Prosopis spp are indehiscent pods, where pericarp is formed by the epicarp, light brown in colour, and fibrous nature; the mesocarp known as pulp, which is rich in sugars; and the endocarp. The aim of this work was to obtain a fibre concentrate from the pods of Prosopis chilensis Mol. (Stuntz) and to determine the chemical, physical, and technological properties of the pod flour (PF) and of a fibre concentrate or pod purified flour (PPF). Acetone, ethanol, and water at different conditions of time and temperature were used in the purification process. PF showed 53.7 g/100 g of total sugar content, 4.2 g/100 g of reducing sugar content, 41.8 g/100 g of total dietary fibre, 35.8 g/100 g of insoluble fibre, and 6.0 g/100 g of soluble fibre content. The PPF has a total sugar content of 3.8 g/100 g, reducing sugar content of 2.2 g/100 g, total dietary fibre content of 80.8 g/100 g, insoluble fibre content of 75.1 g/100 g, and soluble fibre content of 5.7 g/100 g. The scanning electron microscopy analysis showed the existence of voids in the structure of PPF flour, which reveals the efficiency of the purification process with a high decrease in the total sugar content.

  17. Phase transformation and wear studies of plasma sprayed yttria stabilized zirconia coatings containing various mol% of yttria

    SciTech Connect

    Aruna, S.T. Balaji, N.; Rajam, K.S.

    2011-07-15

    Plasma sprayable grade zirconia powders doped with various mol% of yttria (0, 2, 3, 4, 6, 8 and 12 mol%) were synthesized by a chemical co-precipitation route. The coprecipitation conditions were adjusted such that the powders possessed good flowability in the as calcined condition and thus avoiding the agglomeration step like spray drying. Identical plasma spray parameters were used for plasma spraying all the powders on stainless steel plates. The powders and plasma sprayed coatings were characterized by X-ray diffractometry, Scanning Electron Microscopy and Raman spectroscopy. Zirconia powders are susceptible to phase transformations when subjected to very high temperatures during plasma spraying and XRD is insensitive to the presence of some non crystalline phases and hence Raman spectroscopy was used as an important tool. The microstructure of the plasma sprayed coatings showed a bimodal distribution containing fully melted and unmelted zones. The microhardness and wear resistance of the plasma sprayed coatings were determined. Among the plasma sprayed coatings, 3 mol% yttria stabilized zirconia coating containing pure tetragonal zirconia showed the highest wear resistance. - Research Highlights: {yields} Preparation plasma sprayable YSZ powders without any agglomeration process and plasma spraying {yields} Phase transformation studies of plasma sprayed YSZ coatings by XRD and Raman spectroscopy {yields} Microstructure of the plasma sprayed coatings exhibited bimodal distribution {yields} Plasma sprayed 3 mol% YSZ coating exhibited the highest wear resistance {yields} Higher wear resistance is due to the higher fracture toughness of tetragonal 3 mol% YSZ phase.

  18. High temperature embrittlement caused by traces of calcium or strontium in an Al-5.5 mol% Mg alloy

    SciTech Connect

    Horikawa, Keitaro; Kuramoto, Shigeru; Kanno, Motohiro

    1998-09-04

    Al-5--10mol%Mg alloys are now being developed for automotive parts since they have good formability. However, an alloy containing magnesium of more than 5mol% has poor hot rolling characteristics. It has been reported that an Al-5.5mol%Mg alloy shows high temperature embrittlement (HTE) based on intergranular fracture at around 300 C depending on strain rate. This embrittlement is considered to be closely related to the unfavorable hot rolling characteristics of the Al-Mg alloy. One of the present authors reported recently that this embrittlement is caused by a trace amount of sodium of only of only 0.6mass ppm (0.7mol ppm) in a coarse-grained Al-5.5mol%Mg alloy produced using high purity ingots. Although numerous studies have been made on the effect of sodium, little is known about the effect of alkali and alkaline-earth elements other than sodium. However, unusual impurities may inevitably creep in the recycling process in future. For example, it is reported that the Al-Mg alloy is contaminated by calcium through the ceramic tube filter using during melting and casting, and strontium is used commercially as an additional element in Al-Si alloys. Hence, aluminum alloys made using recycled stock may be contaminated at least by calcium and strontium. The purpose of this study is to determine the effect of traces of calcium or strontium on hot ductility of an Al-5.5mol%Mg alloy.

  19. Asymmetric domino synthesis of indanes bearing four contiguous stereocentres catalyzed by sub-mol% loadings of a squaramide in minutes.

    PubMed

    Loh, Charles C J; Hack, Daniel; Enders, Dieter

    2013-11-11

    An efficient diastereo- and enantioselective synthesis of polyfunctionalized indanes bearing four contiguous stereogenic centres in generally very short reaction times and sub-mol% squaramide catalyst loadings has been developed. The novel methodology creates a maximum of two stereocentres per bond formation via an organocatalytic Michael-Henry domino reaction.

  20. New efficient ligand for sub-mol % copper-catalyzed C-N cross-coupling reactions running under air.

    PubMed

    Larsson, Per-Fredrik; Astvik, Peter; Norrby, Per-Ola

    2012-01-01

    A new efficient ligand, N,N''-dimethyldiethylene triamine (DMDETA), has been synthesized and evaluated for sub-mol % copper-catalyzed C-N cross-coupling reactions. The efficiency of the ligand was determined by kinetic methods. DMDETA proved to display efficiency similar to DMEDA and, in addition, the resulting catalyst was tolerant to air. PMID:23209530

  1. New efficient ligand for sub-mol % copper-catalyzed C–N cross-coupling reactions running under air

    PubMed Central

    Larsson, Per-Fredrik; Astvik, Peter

    2012-01-01

    Summary A new efficient ligand, N,N’’-dimethyldiethylene triamine (DMDETA), has been synthesized and evaluated for sub-mol % copper-catalyzed C–N cross-coupling reactions. The efficiency of the ligand was determined by kinetic methods. DMDETA proved to display efficiency similar to DMEDA and, in addition, the resulting catalyst was tolerant to air. PMID:23209530

  2. Coprecipitation and hydrothermal synthesis of ultrafine 5.5 mol% CeO{sub 2}-2 mol% YO{sub 1.5}-ZrO{sub 2} powders

    SciTech Connect

    Lin, J.D.; Duh, J.G.

    1997-01-01

    Ultrafine 5.5 mol% CeO{sub 2}-2 mol% YO{sub 1.5}-ZrO{sub 2} powders with controllable crystallite size were synthesized by two kinds of coprecipitation methods and subsequent crystallization treatment. The amorphous gel produced by ammonia coprecipitation and hydrothermal treatment at 200 C for 3.5 h results in an ultrafine powder with a surface area of 206 m{sup 2}/g and a crystallite size of 4.8 nm. The powder produced by urea hydrolysis and calcination exhibits a purely tetragonal phase. In addition, the powders crystallized by hydrothermal treatment exhibit high packing density and can be sintered at lower temperature (<1,400 C) with nearly 100% tetragonal phase achieved.

  3. Inducible and constitutive expression of pMOL28-encoded nickel resistance in Alcaligenes eutrophus N9A.

    PubMed Central

    Siddiqui, R A; Schlegel, H G; Meyer, M

    1988-01-01

    The nickel and cobalt resistance plasmid pMOL28 was transferred by conjugation from its natural host Alcaligenes eutrophus CH34 to the susceptible A. eutrophus N9A. Strain N9A and its pMOL28-containing transconjugant M220 were studied in detail. At a concentration of 3.0 mM NiCl2, the wild-type N9A did not grow, while M220 started to grow at its maximum exponential growth rate after a lag of 12 to 24 h. When grown in the presence of subinhibitory concentrations (0.5 mM) of nickel salt, M220 grew actively at 3 mM NiCl2 without a lag, indicating that nickel resistance is an inducible property. Expression of nickel resistance required active growth in the presence of nickel salts at a concentration higher than 0.05 mM. Two mutants of M220 were isolated which expressed nickel resistance constitutively. When the plasmids, pMOL28.1 and pMOL28.2, carried by the mutants were transferred to strains H16 and CH34, the transconjugants expressed constitutive nickel resistance. This indicates that the mutation is plasmid located. Both mutants expressed constitutive resistance to nickel and cobalt. Physiological studies revealed the following differences between strain N9A and its pMOL28.1-harboring mutant derivatives. (i) The uptake of 63NiCl2 occurred more rapidly in the susceptible strain and reached a 30- to 60-fold-higher amount that in the pMOL28.1-harboring mutant; (ii) in intact cells of the susceptible strain N9A, the cytoplasmic hydrogenase was inhibited by 1 to 5 nM NiCl2, whereas 10 mM Ni2+ was needed to inhibit the hydrogenase of mutant cells; (iii) the minimal concentration of nickel chloride for the derepressed synthesis of cytoplasmic hydrogenase was lower in strain N9A (1 to 3 microM) than in the constitutive mutant (8 to 10 microM). PMID:3410828

  4. mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code

    PubMed Central

    2012-01-01

    Displaying chemical structures in LATE X documents currently requires either hand-coding of the structures using one of several LATE X packages, or the inclusion of finished graphics files produced with an external drawing program. There is currently no software tool available to render the large number of structures available in molfile or SMILES format to LATE X source code. We here present mol2chemfig, a Python program that provides this capability. Its output is written in the syntax defined by the chemfig TE X package, which allows for the flexible and concise description of chemical structures and reaction mechanisms. The program is freely available both through a web interface and for local installation on the user’s computer. The code and accompanying documentation can be found at http://chimpsky.uwaterloo.ca/mol2chemfig. PMID:23031664

  5. Preparation of TiO2 Nanocrystallite Powders Coated with 9 mol% ZnO for Cosmetic Applications in Sunscreens

    PubMed Central

    Ko, Horng-Huey; Chen, Hui-Ting; Yen, Feng-Ling; Lu, Wan-Chen; Kuo, Chih-Wei; Wang, Moo-Chin

    2012-01-01

    The preparation of TiO2 nanocrystallite powders coated with and without 9 mol% ZnO has been studied for cosmetic applications in sunscreens by a co-precipitation process using TiCl4 and Zn(NO3)2·6H2O as starting materials. XRD results show that the phases of anatase TiO2 and rutile TiO2 coexist for precursor powders without added ZnO (T-0Z) and calcined at 523 to 973 K for 2 h. When the T-0Z precursor powders are calcined at 1273 K for 2 h, only the rutile TiO2 appears. In addition, when the TiO2 precursor powders contain 9 mol% ZnO (T-9Z) are calcined at 873 to 973 K for 2 h, the crystallized samples are composed of the major phase of rutile TiO2 and the minor phases of anatase TiO2 and Zn2Ti3O8. The analyses of UV/VIS/NIR spectra reveal that the absorption of the T-9Z precursor powders after being calcined has a red-shift effect in the UV range with increasing calcination temperature. Therefore, the TiO2 nanocrystallite powders coated with 9 mol% ZnO can be used as the attenuate agent in the UV-A region for cosmetic applications in sunscreens. PMID:22408415

  6. Observational data and orbits of the asteroids discovered at the Molėtai Observatory in 2005-2007

    NASA Astrophysics Data System (ADS)

    Černis, K.; Wlodarczyk, I.; Zdanavičius, J.

    The paper presents statistics of the asteroids observed and discovered at the Molėtai Observatory, Lithuania, in 2005-2007 within the project for astrometric observations of the near-Earth objects (NEOs), the main belt asteroids and comets. CCD observations of asteroids were obtained with the 35/51 cm Maksutov-type meniscus telescope and the 1.65 m Ritchey-Chretien reflector. In the Minor Planet Circulars and the Minor Planet Electronic Circulars (2005-2007) we published 17 003 astrometric positions of 2980 asteroids. Among them 112 were new normal asteroids and one NEO (2006 SF77) discovered at Molėtai; a few NEOs were found by our team independently. For the asteroids discovered at Molėtai their precise orbits were calculated. Because of short observational arc, a few asteroids have low-precision orbits and some asteroids have been lost. For three of them with low-precision orbital elements (NEO 2006 SF77 and two Mars crossers - 2006 SN368 and 2007 VM315), we present their ephemerides for 2016-2018.

  7. PyMod: sequence similarity searches, multiple sequence-structure alignments, and homology modeling within PyMOL

    PubMed Central

    2012-01-01

    Background In recent years, an exponential growing number of tools for protein sequence analysis, editing and modeling tasks have been put at the disposal of the scientific community. Despite the vast majority of these tools have been released as open source software, their deep learning curves often discourages even the most experienced users. Results A simple and intuitive interface, PyMod, between the popular molecular graphics system PyMOL and several other tools (i.e., [PSI-]BLAST, ClustalW, MUSCLE, CEalign and MODELLER) has been developed, to show how the integration of the individual steps required for homology modeling and sequence/structure analysis within the PyMOL framework can hugely simplify these tasks. Sequence similarity searches, multiple sequence and structural alignments generation and editing, and even the possibility to merge sequence and structure alignments have been implemented in PyMod, with the aim of creating a simple, yet powerful tool for sequence and structure analysis and building of homology models. Conclusions PyMod represents a new tool for the analysis and the manipulation of protein sequences and structures. The ease of use, integration with many sequence retrieving and alignment tools and PyMOL, one of the most used molecular visualization system, are the key features of this tool. Source code, installation instructions, video tutorials and a user's guide are freely available at the URL http://schubert.bio.uniroma1.it/pymod/index.html PMID:22536966

  8. Using a PyMOL Activity to Reinforce the Connection between Genotype and Phenotype in an Undergraduate Genetics Laboratory

    PubMed Central

    Simmons, Alexandra D.; Nguyen, Thao K. T.; Follis, Jack L.; Ribes-Zamora, Albert

    2014-01-01

    With the purpose of developing an activity that would help clarify genetic concepts related to the connection between genotype and phenotype and the nature of mutations, we designed a three hour teaching module using the PyMol software. The activity starts with two pre-laboratory assignments, one to learn how to use PyMol and the other to read about a specific protein or protein family. During the laboratory students are given instructions where and how to find additional information on a specific disease and its causal mutations in order to prepare a 10-minute, in-class presentation. Using a post activity, anonymous quiz, we found a statistically significant different grade distribution in students that participated in the PyMol activity relative to a control group. We also found a significant improvement in the student’s comprehension when answering questions regarding the nature of mutations and protein structure. This demonstrates the utility of this simulation activity as a vehicle to improve student’s understanding of specific key genetic concepts. PMID:25461967

  9. Efectos de la irradiación iónica en hielos de moléculas carbonadas

    NASA Astrophysics Data System (ADS)

    Satorre, M. A.

    En Astrofísica podemos encontrar numerosos contextos en los cuales se observan moléculas en estado sólido que, en condiciones estándar de presión y temperatura, se encontrarían como gases o líquidos. Dichas moléculas se denominan hielos y han sido observadas en nubes densas del medio interestelar, en envolturas circumestelares, en satélites del Sistema Solar, en cometas, etc. Los hielos pueden ser alterados en su composición química debido a diversos factores como por ejemplo variaciones de temperatura o aportes energéticos por parte de la irradiación, ya sea tanto de fotones ultravioleta como de iones. Dependiendo del escenario astrofísico que analicemos, unos factores cobran más importancia que otros. Los experimentos de laboratorio muestran el efecto que produce sobre la composición de los hielos la irradiación iónica, en particular sobre los que contenían alguna molécula con átomos de carbono. Dicha composición se analiza con espectroscopía IR en el rango de 2 a ˜ 25μ m. La aplicabilidad de los resultados de los experimentos es distinta dependiendo de la composición química inicial de los hielos, del tipo de ion utilizado y de la dosis total de irradiación. Existen efectos generales de la irradiación sobre la materia en los experimentos de relevancia astrofísica como son: - la formación de nuevas moléculas, que pueden incluir o no el ion incidente; - la progresiva pérdida de hidrógeno (carbonización) cuando irradiamos muestras que originalmente contienen una determinada relación carbono/hidrógeno; - la variación de la temperatura de sublimación que presentan algunos hielos. Esto puede suceder tanto en hielos que estaban presentes antes de la irradiación como en hielos formados por ésta. Se presentará el papel del ion en la formación de nuevas moléculas a partir de las que originalmente se encontraban en el hielo. Al penetrar en él, el ion provoca distintos procesos como rotura de enlaces y excitaciones electr

  10. 3d-modelling workflows for trans-nationally shared geological models - first approaches from the project GeoMol

    NASA Astrophysics Data System (ADS)

    Rupf, Isabel

    2013-04-01

    To meet the EU's ambitious targets for carbon emission reduction, renewable energy production has to be strongly upgraded and made more efficient for grid energy storage. Alpine Foreland Basins feature a unique geological inventory which can contribute substantially to tackle these challenges. They offer a geothermal potential and storage capacity for compressed air, as well as space for underground storage of CO2. Exploiting these natural subsurface resources will strongly compete with existing oil and gas claims and groundwater issues. The project GeoMol will provide consistent 3-dimensional subsurface information about the Alpine Foreland Basins based on a holistic and transnational approach. Core of the project GeoMol is a geological framework model for the entire Northern Molasse Basin, complemented by five detailed models in pilot areas, also in the Po Basin, which are dedicated to specific questions of subsurface use. The models will consist of up to 13 litho-stratigraphic horizons ranging from the Cenozoic basin fill down to Mesozoic and late Paleozoic sedimentary rocks and the crystalline basement. More than 5000 wells and 28 000 km seismic lines serve as input data sets for the geological subsurface model. The data have multiple sources and various acquisition dates, and their interpretations have gone through several paradigm changes. Therefore, it is necessary to standardize the data with regards to technical parameters and content prior to further analysis (cf. Capar et al. 2013, EGU2013-5349). Each partner will build its own geological subsurface model with different software solutions for seismic interpretation and 3d-modelling. Therefore, 3d-modelling follows different software- and partner-specific workflows. One of the main challenges of the project is to ensure a seamlessly fitting framework model. It is necessary to define several milestones for cross border checks during the whole modelling process. Hence, the main input data set of the

  11. Gas-phase NMR spectra of cyclohexene are consistent with a barrier to ring inversion of less than 30 kJ mol -1

    NASA Astrophysics Data System (ADS)

    Suarez, Cristina; Tafazzoli, Mohsen; True, Nancy S.

    1992-08-01

    1H NMR spectra of gaseous cyclohexene at 7.05 T and 195 K do not show line broadening attributable to axial-equatorial proton exchange, indicating that the Gibbs energy of activation, Δ G‡, is less than 30 kJ mol -1, considerably lower than the 43 kJ mol -1 barrier recently determined from a vibrational analysis.

  12. Classification of a Haemophilus influenzae ABC Transporter HI1470/71 through Its Cognate Molybdate Periplasmic Binding Protein, MolA

    SciTech Connect

    Tirado-Lee, Leidamarie; Lee, Allen; Rees, Douglas C.; Pinkett, Heather W.

    2014-10-02

    molA (HI1472) from H. influenzae encodes a periplasmic binding protein (PBP) that delivers substrate to the ABC transporter MolB{sub 2}C{sub 2} (formerly HI1470/71). The structures of MolA with molybdate and tungstate in the binding pocket were solved to 1.6 and 1.7 {angstrom} resolution, respectively. The MolA-binding protein binds molybdate and tungstate, but not other oxyanions such as sulfate and phosphate, making it the first class III molybdate-binding protein structurally solved. The {approx}100 {mu}M binding affinity for tungstate and molybdate is significantly lower than observed for the class II ModA molybdate-binding proteins that have nanomolar to low micromolar affinity for molybdate. The presence of two molybdate loci in H. influenzae suggests multiple transport systems for one substrate, with molABC constituting a low-affinity molybdate locus.

  13. Synthesis, EPR and luminescent properties of YAlO3:Fe3+ (0.1-0.9 mol%) nanopowders

    NASA Astrophysics Data System (ADS)

    Premkumar, H. B.; Nagabhushana, H.; Sharma, S. C.; Daruka Prasad, B.; Nagabhushana, B. M.; Rao, J. L.; Chakradhar, R. P. S.

    A simple and inexpensive combustion method was used to prepare Fe3+ doped YAlO3 perovskite within few minutes at low temperature (400 ± 10 °C). This might be useful in lowering the cost of the material. The final products were well characterized by various spectroscopic techniques such as PXRD, SEM, TEM, FTIR and UV-Visible. The average crystallite size was estimated from the broadening of the PXRD peaks and found to be in the range 45-90 nm, the results were in good agreement with the W-H plots and TEM. The crystallites show dumbbell shape, agglomerated particles with different size. The TL glow curves of 1-5 kGy γ-irradiated YAlO3:Fe3+ (0.1 mol%) nanopowder warmed at a heating rate of 3 °C s-1 records a single glow peak at ∼260 °C. The kinetic parameters namely activation energy (E), order of kinetics (b) and frequency factor (s) were determined at different gamma doses using the Chens glow peak shape method and the results were discussed in detail. The photoluminescence spectra for Fe3+ (0.1-0.9 mol%) doped YAlO3 records the lower energy band at 720 nm (4T1 (4G) → 6A1 (6S)) and the intermediate band located at 620 nm (4T2 (4G) → 6A1 (6S)) with the excitation of 378 nm. The higher energy band located at 514 nm was associated to 4E + 4A1 (4G) → 6A1 (6S) transition. The resonance signals at g values 7.6, 4.97, 4.10, 2.94, 2.33 and 1.98 were observed in EPR spectra of Fe3+ (0.1-0.9 mol%) doped YAlO3 recorded at room temperature. The g values indicate that the iron ions were in trivalent state and distorted octahedral site symmetry was observed.

  14. Exploration des mécanismes de repliement des protéines par dynamique moléculaire

    NASA Astrophysics Data System (ADS)

    Gilquin, B.

    2005-11-01

    Comment se replient les protéines? Cette question est ancienne. En introduction nous rappellerons ce qu'est le paradoxe de Levinthal et comment on est passé de la notion de chemin de repliement à la notion de paysage énergétique. Les simulations de dynamique moléculaire ont permis d'aborder la compréhension du processus de repliement au niveau atomique. Cependant l'échelle de temps des processus de repliement (de l'ordre de la milliseconde) n'est pas accessible aux simulations numériques (de l'ordre de la nanoseconde). Plusieurs auteurs ont donc proposé de simuler le dépliement des protéines par dynamique moléculaire. En admettant le principe de micro-réversibilité l'étude du processus de dépliement renseigne sur celui de repliement. Cependant, il est nécessaire d'accélérer le dépliement en introduisant un biais afin que les états dépliées soient accessibles aux échelles de temps des simulations. Nous présenterons un exemple de ce qui a été réalise dans le cas de l'étude de protéines de petite taille suivant un repliement simple, globalement à deux états. Nous présenterons ensuite ce que nous avons réalisé dans le cas d'une protéine de taille plus importante et pour laquelle le processus de repliement est plus complexe car il existe un intermédiaire transitoire de repliement. C'est le cas du lysozyme pour lequel les simulations de dépliement permettent d'accéder au mécanisme atomique de repliement et de comprendre pourquoi des mutants de cette protéine se replient plus lentement et forment des fibres amyloïdiques. Ainsi les intermédiaires de repliement seraient à l'origine de formes pathogènes des protéines observées dans les maladies neuro-dégéneratives. Enfin nous montrerons comment à partir de plusieurs simulations longues de dynamique moléculaire, le paysage énergétique pour de petites protéines peut être calculé.

  15. Excitação e fotoabsorção de moléculas interestelares no ultra violeta

    NASA Astrophysics Data System (ADS)

    Rodrigues, A. M. F.; Boechat-Roberty, H. M.; Souza, G. B.; Turci, C. C.

    2003-08-01

    O estudo dos processos de excitação, fotoabsorção e ionização molecular nas nuvens interestelar, permite a análise dos processos químicos, como a formação e destruição de moléculas, até mesmo daquelas que dão origem à vida. Acredita-se que as moléculas como CS2, NH3, CO2 e N2O estão presentes nas nuvens onde são formadas as estrelas e seus sistemas planetários. Estas moléculas são congeladas na superfície de objetos densos, como aqueles encontrados na Nuvem de Oort do nosso Sistema Solar. Quando esses objetos (cometas) desprendem-se dessa região, aproximam-se do Sol, sofrem a interação da radição Ultra Violeta (UV), passam à fase gasosa e são bombardeados por íons e elétrons presentes nos ventos solares. Obtivemos os espectros de fotoabsorção do CS2, NH3 e N2O na faixa do UV, convertendo espectros de Perda de Energia de Elétrons, medidos no menor ângulo de espalhamento e na energia de impacto de 1000 eV. Destes espectros determinamos os valores de força de oscilador (f) e de seção de choque absolutas na faixa de 500 a 2000 Å. Para tal, estudamos e comparamos dois diferentes métodos de conversão. Neste trabalho também geramos muitos dados moleculares como, valores absolutos de seção de choque elástica em função do ângulo de espalhamento e a distribuição de força do oscilador generalizada (df/dE) em função da energia de excitação para diversos ângulos de espalhamento. Comparando nossos espectros de fotoabsorção com o espectro da atmosfera de Júpiter, obtido pelo Telescópio Espacial Hubble, logo após o impacto do cometa Shoemaker-Levy 9, confirmamos a presença do CS2 e da amônia.

  16. Spherically shaped active transducer based on proton-irradiated vinylidene fluoride-trifluoroethylene 70/30 mol % copolymer

    SciTech Connect

    Lau, S.T.; Chan, H.L.W.; Choy, C.L.; Cheung, W.Y.; Wong, S.P.

    2006-05-15

    Spherically shaped active transducers using proton-irradiated vinylidene fluoride-trifluoroethylene 70/30 mol % copolymer films as the active elements are described. The copolymer films prepared by hot compression molding were irradiated with a high energy proton over a broad dose range (20-250 Mrad). The electrostrictive and piezoelectric responses of the copolymer have been characterized before subsequent transducer fabrication. The performances of the focused transducers constructed with a 4 mm aperture size and epoxy backing were evaluated under dc bias voltages. The transducers with focal lengths of 17.4-19.0 mm and a center frequency of 19 MHz display a broad bandwidth up to 94%. Besides, the transmitting output of the transducers increases with the dc bias voltage. For the copolymer active element irradiated at a proton dose of 107 Mrad, the transducer shows the highest transmitting voltage response of 1.34 kPa/V.

  17. Cristallisation, syncristallisation, et alliages moléculaires entre le lorazépam et l'oxazépam

    NASA Astrophysics Data System (ADS)

    Mascherpa-Corral, D.; Mascherpa, G.; Chauvet, A.

    1993-04-01

    Le polymorphisme et pseudopolymorphisme du lorazépam et oxazépam ont été étudiés par analyse thermique, calorimétrie différentielle à balayage et diffraction de rayons X. Deux formes polymorphes du lorazépam et plusieurs mono et hemisolvates ont été isolés à partir de recristallisation dans divers soivants. Aucun polymorphisme ni solvate n'a été mis en évidence avec l'oxazépam. Les paramètres cristallographiques des phases isolées ont été déterminées. A 160 et 203°C, le lorazépam et l'oxazépam perdent respectivement une molécule d'eau pour donner après réarrangement la quinazolinecarboxaldéhyde correspondante. La syncristallisation des deux benzodiazépines dans le benzène conduit à des alliages moléculaires à miscibilité totale à l'état solide dans tout le domaine de concentration entre l'exazépam el la forme α du lorazépam, elle n'est que partielle avec la forme β. Thermal analysis, differential scanning calorimetry, and X-ray diffraction were carried out to study the polymorphism and pseudopolymorphism of lorazepam and oxazepam. Two polymorphic forms of lorazepam and several mono- or hemisolvates were obtained after recrystallization from various solvents. No polymorphic form or solvate has been found for oxazepam. The crystallographic parameters of these new phases were determined. Lorazepam and oxazepam can lose a molecule of water at 160 and 203°C, respectively, and rearrange to quinazolinecarboxaldehyde. Mixed crystals of the two benzodiazepines, after recrystallization from benzene, lead to molecular alloys with complete solid solubility between oxazepam and the α-form of lorazepam over the whole range of composition but only to partial solubility with the β-form of lorazepam.

  18. Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol%) with Ag nanoparticles prepared by citrate precursor

    SciTech Connect

    Ferrari, J.L.; Cebim, M.A.; Pires, A.M.; Couto dos Santos, M.A.

    2010-09-15

    Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) and Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) containing 1 mol% of Ag nanoparticles were prepared by heat treatment of a viscous resin obtained via citrate precursor. TEM and EDS analyses showed that Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) is formed by nanoparticles with an average size of 12 nm, which increases to 30 nm when Ag is present because the effect of metal induced crystallization occurs. Ag nanoparticles with a size of 9 nm dispersed in Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) were obtained and the surface plasmon effect on Ag nanoparticles was observed. The emission around 612 nm assigned to the Eu{sup 3+} ({sup 5}D{sub 0{yields}}{sup 7}F{sub 2}) transition enhanced when the Ag nanoparticles were present in the Y{sub 2}O{sub 3}:Eu{sup 3+} luminescent material. - Graphical abstract: The presence of Ag nanoparticles together Y{sub 2}O{sub 3}:Eu{sup 3+} 5 mol% phosphor showed to affect directly the optical and crystallinity of the material. Luminescence spectra show directly the effect observed.

  19. Catechin-based procyanidins from Peumus boldus Mol. aqueous extract inhibit Helicobacter pylori urease and adherence to adenocarcinoma gastric cells.

    PubMed

    Pastene, Edgar; Parada, Víctor; Avello, Marcia; Ruiz, Antonieta; García, Apolinaria

    2014-11-01

    In this work, the anti-Helicobacter pylori effect of an aqueous extract from dried leaves of Peumus boldus Mol. (Monimiaceae) was evaluated. This extract displayed high inhibitory activity against H. pylori urease. Therefore, in order to clarify the type of substances responsible for such effect, a bioassay-guided fractionation strategy was carried out. The active compounds in the fractions were characterized through different chromatographic methods (RP-HPLC; HILIC-HPLC). The fraction named F5 (mDP = 7.8) from aqueous extract was the most active against H. pylori urease with an IC50  = 15.9 µg gallic acid equivalents (GAE)/mL. HPLC analysis evidenced that F5 was composed mainly by catechin-derived proanthocyanidins (LC-MS and phloroglucinolysis). The anti-adherent effect of boldo was assessed by co-culture of H. pylori and AGS cells. Both the aqueous extract and F5 showed an anti-adherent effect in a concentration-dependent manner. An 89.3% of inhibition was reached at 2.0 mg GAE/mL of boldo extract. In conjunction, our results suggest that boldo extract has a potent anti-urease activity and anti-adherent effect against H. pylori, properties directly linked with the presence of catechin-derived proanthocyanidins. PMID:24853276

  20. Transferability of cucumber microsatellite markers used for phylogenetic analysis and population structure study in bottle gourd (Lagenaria siceraria (Mol.) Standl.).

    PubMed

    Bhawna; Abdin, M Z; Arya, L; Verma, M

    2015-02-01

    Improved breeding for developing fruit quality in bottle gourd (Lagenaria siceraria (Mol.) Standl.) necessitates knowledge regarding its genetic diversity. To achieve this, a set of 108 locus-specific SSR markers has been developed in bottle gourd by cross-species transferability from 995 mapped Cucumis sativus SSR markers. During screening, 280 primer pairs amplified in the bottle gourd germplasm, which were further evaluated in a diverse set of 42 lines, resulting in 19 polymorphic, 89 monomorphic, 15 with multiple bands, and the rest 157 showed no or very non-specific amplification. The 19 polymorphic primer pairs produced a total of 54 alleles. Gene diversity, Shannon's information index, and Nei's coefficient of differentiation were calculated suggesting a moderate genetic variation at the species level. A model-based population structure analysis divided these germplasm into two subpopulations. This marker set will be applicable for evaluating the genetic structure for association mapping, DNA fingerprinting, and mounting linkage maps and will be a practical tool set for further genetics. This study provides one of the first quantitative views of population genetic variation in bottle gourd. PMID:25471016

  1. Catechin-based procyanidins from Peumus boldus Mol. aqueous extract inhibit Helicobacter pylori urease and adherence to adenocarcinoma gastric cells.

    PubMed

    Pastene, Edgar; Parada, Víctor; Avello, Marcia; Ruiz, Antonieta; García, Apolinaria

    2014-11-01

    In this work, the anti-Helicobacter pylori effect of an aqueous extract from dried leaves of Peumus boldus Mol. (Monimiaceae) was evaluated. This extract displayed high inhibitory activity against H. pylori urease. Therefore, in order to clarify the type of substances responsible for such effect, a bioassay-guided fractionation strategy was carried out. The active compounds in the fractions were characterized through different chromatographic methods (RP-HPLC; HILIC-HPLC). The fraction named F5 (mDP = 7.8) from aqueous extract was the most active against H. pylori urease with an IC50  = 15.9 µg gallic acid equivalents (GAE)/mL. HPLC analysis evidenced that F5 was composed mainly by catechin-derived proanthocyanidins (LC-MS and phloroglucinolysis). The anti-adherent effect of boldo was assessed by co-culture of H. pylori and AGS cells. Both the aqueous extract and F5 showed an anti-adherent effect in a concentration-dependent manner. An 89.3% of inhibition was reached at 2.0 mg GAE/mL of boldo extract. In conjunction, our results suggest that boldo extract has a potent anti-urease activity and anti-adherent effect against H. pylori, properties directly linked with the presence of catechin-derived proanthocyanidins.

  2. MOL-D: A Collisional Database and Web Service within the Virtual Atomic and Molecular Data Center

    NASA Astrophysics Data System (ADS)

    Vujčič, V.; Jevremović, D.; Mihajlov, A. A.; Ignjatović, Lj. M.; Srećković, V. A.; Dimitrijević, M. S.; Malović, M.

    2015-12-01

    MOL-D database is a collection of cross-sections and rate coefficients for specific collisional processes and a web service within the Serbian Virtual Observatory (SerVO) and the Virtual Atomic and Molecular Data Center (VAMDC). This database contains photo-dissociation cross-sections for the individual ro-vibrational states of the diatomic molecular ions and rate coefficients for the atom-Rydberg atom chemi-ionization and inverse electron-ion-atom chemi-recombination processes. At the moment it contains data for photodissociation cross-sections of hydrogen H2+ and helium He2+ molecular ions and the corresponding averaged thermal photodissociation cross-sections. The ro-vibrational energy states and the corresponding dipole matrix elements are provided as well. Hydrogen and helium molecular ion data are important for calculation of solar and stellar atmosphere models and for radiative transport, as well as for kinetics of other astrophysical and laboratory plasma (i.e. early Universe).

  3. Effect of heat treatment on deformation and mechanical properties of 8 mol% yttria-stabilized zirconia by Berkovich nanoindentation

    NASA Astrophysics Data System (ADS)

    Mao, W. G.; Luo, J. M.; Dai, C. Y.; Shen, Y. G.

    2015-05-01

    The effect of thermal treatment on the elasto-plastic transition and mechanical properties of air plasma-sprayed 8 mol% Y2O3-stabilized ZrO2 (8YSZ) thermal barrier coatings was studied by nanoindentation test at ultra-low loads with a Berkovich indenter. The area contact function of the indenter was calibrated repeatedly under nano-scales, and the indenter tip radius was estimated under different indentation depths, respectively. Owing to the heterogeneous and porous microstructure, the scatter of all collected experimental data was analyzed by Weibull statistic method. It is interesting to observe that the hardness exhibits an apparent reverse indentation size effect under very small depths. The Young's modulus of 8YSZ varies with ranging from 213 to 246 GPa due to the sintering effect. True hardness of 8YSZ increases from as-received 72.9 GPa to a top value 79.7 GPa under 100 thermal cycles, and then slightly decreases from this value to 75.5 GPa under 175 thermal cycles. The pure elastic and elasto-plastic indentation curves were obtained by adjusting the indentation load magnitude. The elasto-plastic transition and resolved shear stress fields were discussed carefully from the use of energetic models and Hertzian contact theory.

  4. Effect of high-pressure torsion deformation on surface properties and biocompatibility of Ti-50.9 mol. %Ni alloys.

    PubMed

    Awang Shri, Dayangku Noorfazidah; Tsuchiya, Koichi; Yamamoto, Akiko

    2014-06-01

    Ti-50.9 mol. %Ni was subjected to high-pressure torsion (HPT) deformation for different number of rotations (N) of 0.25, 0.5, 1, 5, and 10. The structural changes induced by HPT were analyzed using x-ray diffractometer (XRD). The surfaces of the samples before and after cell culture were characterized using x-ray photoelectron spectroscopy (XPS). The biocompatibility of the samples was evaluated based on a colony formation assay, nickel ion release, and protein adsorption behavior. XRD analysis revealed the occurrence of grain refinement, phase transformation, and amorphization in the TiNi samples by HPT deformation due to high dislocation density. The changes in chemical composition and thickness of the passive film formed on the surface observed in XPS analysis reveals improvement in the stability of the passive film by HPT deformation. The microstructural change due to the deformation was found to influence the biocompatibility behaviors of TiNi. Plating efficiency and protein adsorption were found to be higher when the samples are in stress-induced martensitic or amorphous state. HPT deformation was found to alter the surface behavior of the TiNi, which effectively reduced the Ni ion release and improved its biocompatibility. PMID:24985211

  5. Détermination assistée par ordinateur de la structure des molécules organiques

    NASA Astrophysics Data System (ADS)

    Nuzillard, J.-M.

    1998-02-01

    Nuclear Magnetic Resonance spectroscopy offers the unique possibility of accessing proximity relationships between atoms by means of chemical shift correlation experiments. Structure determination of small molecules has become thus much simpler. Computer programs can use directly correlation information for structure analysis. The use and operation mechanism of such a program, LSD (Logic for Structure Determination) are presented. The example compound is gibberellic acid, a natural product. La spectroscopie de Résonance Magnétique Nucléaire offre un moyen unique de déterminer des relations de proximité entre atomes par le biais des expériences de corrélation. L'analyse structurale de petites molécules organiques s'en trouve extrêmement facilitée. Des programmes informatiques peuvent utiliser directement les informations de corrélation pour déduire des structures. Le fonctionnement et l'usage d'un tel programme, LSD (Logic for Structure Determination), sont détaillés sur un exemple, l'acide gibberellique.

  6. Effects of saponins against clinical E. coli strains and eukaryotic cell line.

    PubMed

    Arabski, Michał; Węgierek-Ciuk, Aneta; Czerwonka, Grzegorz; Lankoff, Anna; Kaca, Wiesław

    2012-01-01

    Saponins are detergent-like substances showing antibacterial as well as anticancer potential. In this study, the effects of saponins from Quillaja saponaria were analyzed against prokaryotic and eukaryotic cells. Multidrug-resistant clinical E. coli strains were isolated from human urine. As eukaryotic cells, the CHO-K1 cell lines were applied. Antibacterial effect of ampicillin, streptomycin, and ciprofloxacin in the presence of saponins was measured by cultivation methods. Properties of saponins against CHO-K1 cells were measured by the MTT test, hemolysis assay and flow cytometry. Saponin from Quillaja saponaria has a cytotoxic effect at concentrations higher than 25 μg/mL and in the range of 12-50 μg/mL significantly increases the level of early apoptotic cells. Saponin at dose of 12 μg/mL enhances the six E. coli strains growth. We postulate that saponins increase the influx of nutrients from the medium into E. coli cells. Saponins do not have synergetic effects on antibacterial action of tested antibiotics. In contrary, in the presence of saponins and antibiotics, more CFU/mL E. coli cells were observed. This effect was similar to saponins action alone towards E. coli cells. In conclusion, saponins was cytotoxic against CHO-K1 cells, whereas against E. coli cells this effect was not observed. PMID:22500084

  7. ExoMol: Large-scale production of line lists for molecules important for modelling of planetary atmospheres

    NASA Astrophysics Data System (ADS)

    Yurchenko, S.; Tennyson, J.

    2013-09-01

    The spectral characterization of astrophysical objects cool enough to form polyatomic molecules (the atmospheres of planets, brown dwarfs, planetary discs etc.) requires a huge amount of fundamental molecular data. With a few exceptions the existing molecular line lists are not sufficiently accurate and complete. The aim of ExoMol [1] is to generate comprehensive line lists for all molecules likely to be observable in exoplanet atmospheres in the foreseeable future (see www.exomol.com for more details). We identified the following 40 species that are important sources of opacity in (exo)planets and brown dwarfs and where there is currently a lack of fundamental data on wavelength and temperature-dependent absorption: • Diatomics: AlO, AlH, BeH, CaH, C2, CrH, FeH, HF, HCl, KCl, MgH, MgO, NaH, NaCl, NiH, O2,SiO, SiH, S2, SH, TiH, TiO, VO, YO • Triatomics: C3, H2S, SO2 • Tetratomics: H2CO, H2CS, HCCH, HOOH, PH3,SO3 • Pentatomics: CH4, HNO3 • Larger molecules: C2H4, C2H6, C3H8, P2H2, P2H4 The production of comprehensive and very large rotation-vibration and rotation-vibration-electronic line lists requires a mixture of first principles quantum mechanical methods and empirical tuning based on laboratory spectroscopic data and makes extensive use of state-of-the-art computing. These and other aspects of molecular line lists, their production and astrophysical applications will be discussed. The contribution will make specific reference to molecules for which line lists have recently been completed or are nearing completion: phosphine, hydrogen sulphide, hydrogen peroxide, methane, formaldehyde, nitric acid as well as to a number of diatomic molecules of astrophysical importance, see Fig. 1.

  8. Capteur de CO{2} à fibres optiques par absorption moléculaire à 4,3 μm

    NASA Astrophysics Data System (ADS)

    Bendamardji, S.; Alayli, Y.; Huard, S.

    1996-04-01

    This paper describes a remote optical fibre sensor for the carbon dioxide detection by molecular absorption in the near infrared (4.3 μm) corresponding to fundamental mode ν3. To overcome the problem of the strong attenuation signal of optical fibre in the near infrared, we have used the opto-suppling technique which changes the working wavelength from 4.3 μm to 860 nm and permits the use of standard optical fibre 50/125. The simulation of absorption has been obtained by original modelisation of the absorption spectrum and the establishment of the calibration curves takes to the sensor to detect a partial pressures greater than 100 μbar with a minimal error margin of 100 μbar, which is acceptable considering the future use of the device. The sensor has been designed to monitor the CO{2} rate in enriched greenhouses. Cet article décrit un capteur à fibres optiques de gaz carbonique par absorption moléculaire dans l'infrarouge moyen (4,3 μm) correspondant au mode fondamental ν3. La liaison entre le site de mesure et le site de contrôle est assurée par un fibre optique standard 50/125 après une transposition de longueur d'onde de 4,3 μm à 860 nm par opto-alimentation. La simulation de l'absorption a été obtenue par modélisation originale du spectre d'absorption et l'établissement des courbes d'étalonnage prévoit une marge d'erreur minimale de 100 μbar, ce qui est suffisant pour l'application du dispositif à la régulation de taux CO{2} dans les serres agricoles enrichies par de gaz.

  9. Evaluation of MolYsis™ Complete5 DNA Extraction Method for Detecting Staphylococcus aureus DNA from Whole Blood in a Sepsis Model Using PCR/Pyrosequencing

    PubMed Central

    McCann, Chase D.; Jordan, Jeanne A.

    2014-01-01

    Bacterial bloodstream infections (BSI) and ensuing sepsis are important causes of morbidity and mortality. Early diagnosis and rapid treatment with appropriate antibiotics are vital for improving outcome. Nucleic acid amplification of bacteria directly from whole blood has the potential of providing a faster means of diagnosing BSI than automated blood culture. However, effective DNA extraction of commonly low levels of bacterial target from whole blood is critical for this approach to be successful. This study compared the Molzyme MolYsis™ Complete5 DNA extraction method to a previously described organic bead-based method for use with whole blood. A well-characterized S. aureus-induced pneumonia model of sepsis in canines was used to provide clinically relevant whole blood samples. DNA extracts were assessed for purity and concentration and analyzed for bacterial rRNA gene targets using PCR and sequence-based identification. Both extraction methods yielded relatively pure DNA with median A260/280 absorbance ratios of 1.71 (MolYsis™) and 1.97 (bead-based). The organic bead-based extraction method yielded significantly higher average DNA concentrations (P <0.05) at each time point throughout the experiment, closely correlating with changes observed in white blood cell (WBC) concentrations during this same time period, while DNA concentrations of the MolYsis™ extracts closely mirrored quantitative blood culture results. Overall, S. aureus DNA was detected from whole blood samples in 70.7% (58/82) of MolYsis™ DNA extracts, and in 59.8% (49/82) of organic bead-based extracts, with peak detection rates seen at 48 h for both MolYsis™ (87.0%) and organic bead-based (82.6%) methods. In summary, the MolYsis™ Complete5 DNA extraction kit proved to be the more effective method for isolating bacterial DNA directly from extracts made from whole blood. PMID:24503182

  10. EPR spectroscopy of MolB2C2-a reveals mechanism of transport for a bacterial type II molybdate importer.

    PubMed

    Rice, Austin J; Alvarez, Frances J D; Schultz, Kathryn M; Klug, Candice S; Davidson, Amy L; Pinkett, Heather W

    2013-07-19

    In bacteria, ATP-binding cassette (ABC) transporters are vital for the uptake of nutrients and cofactors. Based on differences in structure and activity, ABC importers are divided into two types. Type I transporters have been well studied and employ a tightly regulated alternating access mechanism. Less is known about Type II importers, but much of what we do know has been observed in studies of the vitamin B12 importer BtuC2D2. MolB2C2 (formally known as HI1470/71) is also a Type II importer, but its substrate, molybdate, is ∼10-fold smaller than vitamin B12. To understand mechanistic differences among Type II importers, we focused our studies on MolBC, for which alternative conformations may be required to transport its relatively small substrate. To investigate the mechanism of MolBC, we employed disulfide cross-linking and EPR spectroscopy. From these studies, we found that nucleotide binding is coupled to a conformational shift at the periplasmic gate. Unlike the larger conformational changes in BtuCD-F, this shift in MolBC-A is akin to unlocking a swinging door: allowing just enough space for molybdate to slip into the cell. The lower cytoplasmic gate, identified in BtuCD-F as "gate I," remains open throughout the MolBC-A mechanism, and cytoplasmic gate II closes in the presence of nucleotide. Combining our results, we propose a peristaltic mechanism for MolBC-A, which gives new insight in the transport of small substrates by a Type II importer.

  11. EPR Spectroscopy of MolB2C2-A Reveals Mechanism of Transport for a Bacterial Type II Molybdate Importer*♦

    PubMed Central

    Rice, Austin J.; Alvarez, Frances J. D.; Schultz, Kathryn M.; Klug, Candice S.; Davidson, Amy L.; Pinkett, Heather W.

    2013-01-01

    In bacteria, ATP-binding cassette (ABC) transporters are vital for the uptake of nutrients and cofactors. Based on differences in structure and activity, ABC importers are divided into two types. Type I transporters have been well studied and employ a tightly regulated alternating access mechanism. Less is known about Type II importers, but much of what we do know has been observed in studies of the vitamin B12 importer BtuC2D2. MolB2C2 (formally known as HI1470/71) is also a Type II importer, but its substrate, molybdate, is ∼10-fold smaller than vitamin B12. To understand mechanistic differences among Type II importers, we focused our studies on MolBC, for which alternative conformations may be required to transport its relatively small substrate. To investigate the mechanism of MolBC, we employed disulfide cross-linking and EPR spectroscopy. From these studies, we found that nucleotide binding is coupled to a conformational shift at the periplasmic gate. Unlike the larger conformational changes in BtuCD-F, this shift in MolBC-A is akin to unlocking a swinging door: allowing just enough space for molybdate to slip into the cell. The lower cytoplasmic gate, identified in BtuCD-F as “gate I,” remains open throughout the MolBC-A mechanism, and cytoplasmic gate II closes in the presence of nucleotide. Combining our results, we propose a peristaltic mechanism for MolBC-A, which gives new insight in the transport of small substrates by a Type II importer. PMID:23709218

  12. RD-MolPack technology for the constitutive production of self-inactivating lentiviral vectors pseudotyped with the nontoxic RD114-TR envelope.

    PubMed

    Marin, Virna; Stornaiuolo, Anna; Piovan, Claudia; Corna, Stefano; Bossi, Sergio; Pema, Monika; Giuliani, Erica; Scavullo, Cinzia; Zucchelli, Eleonora; Bordignon, Claudio; Rizzardi, Gian Paolo; Bovolenta, Chiara

    2016-01-01

    To date, gene therapy with transiently derived lentivectors has been very successful to cure rare infant genetic diseases. However, transient manufacturing is unfeasible to treat adult malignancies because large vector lots are required. By contrast, stable manufacturing is the best option for high-incidence diseases since it reduces the production cost, which is the major current limitation to scale up the transient methods. We have previously developed the proprietary RD2-MolPack technology for the stable production of second-generation lentivectors, based on the RD114-TR envelope. Of note, opposite to vesicular stomatitis virus glycoprotein (VSV-G) envelope, RD114-TR does not need inducible expression thanks to lack of toxicity. Here, we present the construction of RD2- and RD3-MolPack cells for the production of self-inactivating lentivectors expressing green fluorescent protein (GFP) as a proof-of-concept of the feasibility and safety of this technology before its later therapeutic exploitation. We report that human T lymphocytes transduced with self-inactivating lentivectors derived from RD3-MolPack cells or with self-inactivating VSV-G pseudotyped lentivectors derived from transient transfection show identical T-cell memory differentiation phenotype and comparable transduction efficiency in all T-cell subsets. RD-MolPack technology represents, therefore, a straightforward tool to simplify and standardize lentivector manufacturing to engineer T-cells for frontline immunotherapy applications. PMID:27222840

  13. RD-MolPack technology for the constitutive production of self-inactivating lentiviral vectors pseudotyped with the nontoxic RD114-TR envelope.

    PubMed

    Marin, Virna; Stornaiuolo, Anna; Piovan, Claudia; Corna, Stefano; Bossi, Sergio; Pema, Monika; Giuliani, Erica; Scavullo, Cinzia; Zucchelli, Eleonora; Bordignon, Claudio; Rizzardi, Gian Paolo; Bovolenta, Chiara

    2016-01-01

    To date, gene therapy with transiently derived lentivectors has been very successful to cure rare infant genetic diseases. However, transient manufacturing is unfeasible to treat adult malignancies because large vector lots are required. By contrast, stable manufacturing is the best option for high-incidence diseases since it reduces the production cost, which is the major current limitation to scale up the transient methods. We have previously developed the proprietary RD2-MolPack technology for the stable production of second-generation lentivectors, based on the RD114-TR envelope. Of note, opposite to vesicular stomatitis virus glycoprotein (VSV-G) envelope, RD114-TR does not need inducible expression thanks to lack of toxicity. Here, we present the construction of RD2- and RD3-MolPack cells for the production of self-inactivating lentivectors expressing green fluorescent protein (GFP) as a proof-of-concept of the feasibility and safety of this technology before its later therapeutic exploitation. We report that human T lymphocytes transduced with self-inactivating lentivectors derived from RD3-MolPack cells or with self-inactivating VSV-G pseudotyped lentivectors derived from transient transfection show identical T-cell memory differentiation phenotype and comparable transduction efficiency in all T-cell subsets. RD-MolPack technology represents, therefore, a straightforward tool to simplify and standardize lentivector manufacturing to engineer T-cells for frontline immunotherapy applications.

  14. RD-MolPack technology for the constitutive production of self-inactivating lentiviral vectors pseudotyped with the nontoxic RD114-TR envelope

    PubMed Central

    Marin, Virna; Stornaiuolo, Anna; Piovan, Claudia; Corna, Stefano; Bossi, Sergio; Pema, Monika; Giuliani, Erica; Scavullo, Cinzia; Zucchelli, Eleonora; Bordignon, Claudio; Rizzardi, Gian Paolo; Bovolenta, Chiara

    2016-01-01

    To date, gene therapy with transiently derived lentivectors has been very successful to cure rare infant genetic diseases. However, transient manufacturing is unfeasible to treat adult malignancies because large vector lots are required. By contrast, stable manufacturing is the best option for high-incidence diseases since it reduces the production cost, which is the major current limitation to scale up the transient methods. We have previously developed the proprietary RD2-MolPack technology for the stable production of second-generation lentivectors, based on the RD114-TR envelope. Of note, opposite to vesicular stomatitis virus glycoprotein (VSV-G) envelope, RD114-TR does not need inducible expression thanks to lack of toxicity. Here, we present the construction of RD2- and RD3-MolPack cells for the production of self-inactivating lentivectors expressing green fluorescent protein (GFP) as a proof-of-concept of the feasibility and safety of this technology before its later therapeutic exploitation. We report that human T lymphocytes transduced with self-inactivating lentivectors derived from RD3-MolPack cells or with self-inactivating VSV-G pseudotyped lentivectors derived from transient transfection show identical T-cell memory differentiation phenotype and comparable transduction efficiency in all T-cell subsets. RD-MolPack technology represents, therefore, a straightforward tool to simplify and standardize lentivector manufacturing to engineer T-cells for frontline immunotherapy applications. PMID:27222840

  15. Temperature-dependent phase-matching properties of 1.3mol% MgO doped stoichiometric LiNbO3

    NASA Astrophysics Data System (ADS)

    Mizuno, Takuma; Matsuda, Daisuke; Umemura, Nobuhiro

    2015-02-01

    This paper reports the temperature-dependent phase-matching properties of 1.3mol% MgO doped stoichiometric LiNbO3 (1.3mol%MgO:SLN) together with the new Sellmeier equations, which reproduce well our experimental results for the birefringent phase-matching data for second-harmonic generation (SHG) and sum-frequency generation (SFG) in the 0.41-2.03μm range. It was found that a set of our index formula are useful for predicting the temperature-dependent phase-matching conditions of 1.3mol%MgO:SLN coupled with the thermo-optic dispersion formula for a 5mol% MgO doped congruent LiNbO3 (MgO:CLN) published in our papers. In addition, the temperature-tuned 90° phase-matched SHG and SFG in the undoped stoichiometric LiNbO3 fabricated by vapor transport equilibration (VTE:SLN) are also presented.

  16. RD2-MolPack-Chim3, a Packaging Cell Line for Stable Production of Lentiviral Vectors for Anti-HIV Gene Therapy

    PubMed Central

    Stornaiuolo, Anna; Piovani, Bianca Maria; Bossi, Sergio; Zucchelli, Eleonora; Corna, Stefano; Salvatori, Francesca; Mavilio, Fulvio; Bordignon, Claudio; Rizzardi, Gian Paolo

    2013-01-01

    Abstract Over the last two decades, several attempts to generate packaging cells for lentiviral vectors (LV) have been made. Despite different technologies, no packaging clone is currently employed in clinical trials. We developed a new strategy for LV stable production based on the HEK-293T progenitor cells; the sequential insertion of the viral genes by integrating vectors; the constitutive expression of the viral components; and the RD114-TR envelope pseudotyping. We generated the intermediate clone PK-7 expressing constitutively gag/pol and rev genes and, by adding tat and rd114-tr genes, the stable packaging cell line RD2-MolPack, which can produce LV carrying any transfer vector (TV). Finally, we obtained the RD2-MolPack-Chim3 producer clone by transducing RD2-MolPack cells with the TV expressing the anti-HIV transgene Chim3. Remarkably, RD114-TR pseudovirions have much higher potency when produced by stable compared with transient technology. Most importantly, comparable transduction efficiency in hematopoietic stem cells (HSC) is obtained with 2-logs less physical particles respect to VSV-G pseudovirions produced by transient transfection. Altogether, RD2-MolPack technology should be considered a valid option for large-scale production of LV to be used in gene therapy protocols employing HSC, resulting in the possibility of downsizing the manufacturing scale by about 10-fold in respect to transient technology. PMID:23767932

  17. RD2-MolPack-Chim3, a packaging cell line for stable production of lentiviral vectors for anti-HIV gene therapy.

    PubMed

    Stornaiuolo, Anna; Piovani, Bianca Maria; Bossi, Sergio; Zucchelli, Eleonora; Corna, Stefano; Salvatori, Francesca; Mavilio, Fulvio; Bordignon, Claudio; Rizzardi, Gian Paolo; Bovolenta, Chiara

    2013-08-01

    Over the last two decades, several attempts to generate packaging cells for lentiviral vectors (LV) have been made. Despite different technologies, no packaging clone is currently employed in clinical trials. We developed a new strategy for LV stable production based on the HEK-293T progenitor cells; the sequential insertion of the viral genes by integrating vectors; the constitutive expression of the viral components; and the RD114-TR envelope pseudotyping. We generated the intermediate clone PK-7 expressing constitutively gag/pol and rev genes and, by adding tat and rd114-tr genes, the stable packaging cell line RD2-MolPack, which can produce LV carrying any transfer vector (TV). Finally, we obtained the RD2-MolPack-Chim3 producer clone by transducing RD2-MolPack cells with the TV expressing the anti-HIV transgene Chim3. Remarkably, RD114-TR pseudovirions have much higher potency when produced by stable compared with transient technology. Most importantly, comparable transduction efficiency in hematopoietic stem cells (HSC) is obtained with 2-logs less physical particles respect to VSV-G pseudovirions produced by transient transfection. Altogether, RD2-MolPack technology should be considered a valid option for large-scale production of LV to be used in gene therapy protocols employing HSC, resulting in the possibility of downsizing the manufacturing scale by about 10-fold in respect to transient technology.

  18. Emission characteristics, crystalline phase and composition of vapor-transport-equilibrated Er:LiNbO 3 crystal codoped with 6 mol% MgO

    NASA Astrophysics Data System (ADS)

    Zhang, De-Long; Chen, Bei; Liu, Hong-Li; Cui, Yu-Ming; Pun, E. Y. B.

    2009-05-01

    Polarized downconversion, 980-nm-upconversion and near-infrared emission characteristics of vapor-transport-equilibrated (VTEed) bulk Er (0.4 mol%)/MgO (6 mol%)-codoped LiNbO 3 crystals were investigated. The downconversion and upconversion visible emissions display similar VTE effects including the drop of emission intensity and the weakening of polarization dependence. At 0.98 and 1.5 μm regions, the VTE has a weak effect on the emission intensity, but a strong effect on the spectral shape. The crystalline phases in these bulk Er/Mg-codoped VTE crystals are determined by comparing their infrared emission characteristics with those of pure ErNbO 4 powder and locally Er-doped MgO (4.5 mol%):LiNbO 3 crystal. The results show that the Er 3+ ions present in these bulk Er/Mg-codoped VTE crystals as a mixture of Er:LiNbO 3 and ErNbO 4 phases. The percentages of the ErNbO 4 phase contained in these VTE crystals were evaluated from the 1531 and 1536 nm characteristic absorption areas. The contents of constituent elements were determined by chemical analysis.

  19. Managing and delivering of 3D geo data across institutions has a web based solution - intermediate results of the project GeoMol.

    NASA Astrophysics Data System (ADS)

    Gietzel, Jan; Schaeben, Helmut; Gabriel, Paul

    2014-05-01

    The increasing relevance of geological information for policy and economy at transnational level has recently been recognized by the European Commission, who has called for harmonized information related to reserves and resources in the EU Member States. GeoMol's transnational approach responds to that, providing consistent and seamless 3D geological information of the Alpine Foreland Basins based on harmonized data and agreed methodologies. However, until recently no adequate tool existed to ensure full interoperability among the involved GSOs and to distribute the multi-dimensional information of a transnational project facing diverse data policy, data base systems and software solutions. In recent years (open) standards describing 2D spatial data have been developed and implemented in different software systems including production environments for 2D spatial data (like regular 2D-GI-Systems). Easy yet secured access to the data is of upmost importance and thus priority for any spatial data infrastructure. To overcome limitations conditioned by highly sophisticated and platform dependent geo modeling software packages functionalities of a web portals can be utilized. Thus, combining a web portal with a "check-in-check-out" system allows distributed organized editing of data and models but requires standards for the exchange of 3D geological information to ensure interoperability. Another major concern is the management of large models and the ability of 3D tiling into spatially restricted models with refined resolution, especially when creating countrywide models . Using GST ("Geosciences in Space and Time") developed initially at TU Bergakademie Freiberg and continuously extended by the company GiGa infosystems, incorporating these key issues and based on an object-relational data model, it is possible to check out parts or whole models for edits and check in again after modification. GST is the core of GeoMol's web-based collaborative environment designed to

  20. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli.

    PubMed

    Woods, Travis A; Mendez, Heather M; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A; Nagaraja, T G; Graves, Steven W; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx 1 , stx 2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system. PMID:27630828

  1. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli.

    PubMed

    Woods, Travis A; Mendez, Heather M; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A; Nagaraja, T G; Graves, Steven W; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx 1 , stx 2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system.

  2. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli

    PubMed Central

    Woods, Travis A.; Mendez, Heather M.; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A.; Nagaraja, T. G.; Graves, Steven W.; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx1, stx2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system. PMID:27630828

  3. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli

    PubMed Central

    Woods, Travis A.; Mendez, Heather M.; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A.; Nagaraja, T. G.; Graves, Steven W.; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx1, stx2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system.

  4. Quantification of anion and cation release from a range of ternary phosphate-based glasses with fixed 45 mol% P2O5.

    PubMed

    Ahmed, I; Lewis, M P; Nazhat, S N; Knowles, J C

    2005-07-01

    This article reports on the use of ion chromatography (IC) to investigate extensively the release profiles of both cations and anions and characterize the relationship between composition and degradation for a ternary-based Na(2)O-CaO-P(2)O(5) glass system developed as biomaterials. Studies are carried out on glasses with the formula 45P(2)O(5)-55(xCaO-Na(2)O) in deionized water, where x = 30, 35, and 40 mol%, using a cumulative release method, where the solution is changed at regular intervals. Degradation behavior is linear with time where the degradation rate shows an initial decrease with increasing CaO content. This rate then increases with a further addition of CaO. Cation release profiles follow similar trends to the degradation rates. Anion release profiles show a decrease for the PO(4) and linear polyphosphate (P(2)O(7) and P(3)O(10)) species with increasing CaO content. This decrease is attributed to the cross-linking of the Ca(2+) ions. In contrast, the cyclic P(3)O(9) anion exhibits the highest amount of anionic release, which demonstrates similar trends to the cations. These release patterns suggest that the cyclic P(3)O(9) species dominate the degradation rates. The proposed mode of degradation is a hydrolysis reaction, with the cyclic metaphosphate undergoing acid/base catalysis. The pH remains constant for the 30 and 35 mol% CaO glasses, and drops to about 5.5 for the 40 mol% composition. By using a response factor, it is possible to semiquantitatively analyze the additional peaks observed in the chromatograms. Suggestions are also put forward as to the identity of some of these unidentified peaks. PMID:15972364

  5. Fabrication of short-period poled structures and UV sum-frequency generation in 8 mol % MgO-doped congruent LiTaO3 crystal

    NASA Astrophysics Data System (ADS)

    Oka, Toshiharu; Suhara, Toshiaki

    2016-04-01

    Heavily (8 mol %) MgO-doped congruent LiTaO3 (MgO:cLT) crystal has wider transparency range and is expected to have higher photorefractive damage resistance than LiNbO3 or non-doped LT crystal. We obtained uniform PP structures with periods of ∼7 and ∼2 µm in MgO:cLT crystal and demonstrated UV sum-frequency generation (SFG) experiments at 355 nm wavelength for the first time. The FWHM temperature acceptance bandwidths and the normalized SFG efficiencies were close to the calculated values.

  6. Deformation of as-cast LiF-22 mol pct CaF2 hypereutectic salt between 500 and 1015 K

    NASA Technical Reports Server (NTRS)

    Raj, S. V.; Whittenberger, J. D.

    1990-01-01

    Results are presented on compression tests conducted on as-cast LiF-22 mol pct CaF2 hypereutectic specimens at nominal strain rates between 1.8 x 10 to the -6th/sec and 0.25/sec over the temperature range 500-1015 K. In all instances, the stress-strain curves showed broad maxima, with negative strain-hardening rates after the peak stress sigma(max). It was found that, at low temperatures and high stresses, the CaF2 lamellae are rigid while the LiF matrix exhibits extensive transgranular cavitation, while at high temperatures and low stresses the CaF2 lamellae break down and spheroidize while the LiF matrix does not cavitate. It was concluded that the mechanical properties of the as-cast hypereutectic LiF-22 mol pct CaF2 are governed by the rate of deformation of the CaF2 phase. It is suggested that, for thermal energy storage applications, a spheroidal microstructure is more desirable than a lamellar structure.

  7. Comparison of the bulk geochemical features and thermal reactivity of kerogens from Mol (Boom Clay), Bure (Callovo-Oxfordian argillite) and Tournemire (Toarcian shales) underground research laboratories.

    PubMed

    Deniau, I; Devol-Brown, I; Derenne, S; Behar, F; Largeau, C

    2008-01-25

    Deep argillaceous formations are potential repositories for the long-term disposal of nuclear waste because of their low permeability and high sorption capacity with respect to radioelements and heavy metals. Such sedimentary rocks contain organic matter, mostly macromolecular and insoluble (kerogen). Upon temperature elevation related to high-level long-lived radioactive waste disposal, the kerogen may release significant quantities of gaseous and liquid effluents, especially oxygen-containing ones, which may influence the ability of the clay to retain radionuclides. The aim of the present study is to assess the global geochemical features and the thermal reactivity of the kerogens isolated from samples collected in the Bure and Tournemire sites, France (Callovo-Oxfordian Clay and Toarcian Shales, respectively) and to draw comparisons with data previously obtained for the Mol site, Belgium (Boom Clay). The study is based on a combination of elemental, spectroscopic (FTIR, solid state (13)C NMR) and pyrolytic (Rock-Eval pyrolysis, Curie point pyrolysis-gas chromatography/mass spectrometry) analyses. Different levels of maturity and resulting differences in the relative abundance of oxygen-containing groups were thus observed for the three kerogens. This is linked with differences in their ability to generate CO(2) and various oxygen-containing, low molecular weight, water-soluble compounds under thermal stress, decreasing from Mol to Bure and to Tournemire.

  8. Composition determination of off-congruent Li-deficient MgO (5 mol%)-doped LiNbO3 crystals by absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, De-Long; Qi, Li; Hua, Ping-Rang; Pun, Edwin Yue-Bun

    2012-01-01

    Off-congruent Li-deficient MgO:LiNbO3 crystals were prepared by carrying out post-grown Li-poor vapor transport equilibration (VTE) treatments on a number of 0.47 mm thick MgO (5 mol% in growth melt or 6 mol% in crystal)-doped, initially congruent LiNbO3 plates at 1100 °C over different durations ranged in 40-395 h. At first, the VTE-induced Li composition reduction was measured as a function of the VTE duration using the gravimetric method. Then, optical absorption spectroscopy was applied to study the crystal composition effects on the fundamental optical absorption edge and OH absorption characteristic parameters including the peaking position, band width, peaking absorption and band area. These crystal composition effects enable one to establish the optical methods used for determination of the crystal composition from the spectroscopic measurements. These optical methods overcome the demerit that the gravimetric method is limited to a specific VTE temperature or crystal thickness, and can be applied to design and produce an MgO-doped crystal with desired Li composition.

  9. Transfer Partial Molar Isentropic Compressibilities of ( l-Alanine/ l-Glutamine/Glycylglycine) from Water to 0.512 {mol} \\cdot {kg}^{-1} Aqueous {KNO}3/0.512 {mol} \\cdot {kg}^{-1} Aqueous {K}2{SO}4 Solutions Between 298.15 K and 323.15 K

    NASA Astrophysics Data System (ADS)

    Riyazuddeen; Gazal, Umaima

    2013-03-01

    Speeds of sound of ( l-alanine/ l-glutamine/glycylglycine + 0.512 {mol}\\cdot {kg}^{-1} aqueous {KNO}3/0.512 {mol}\\cdot {kg}^{-1} aqueous {K}2{SO}4) systems have been measured for several molal concentrations of amino acid/peptide at different temperatures: T = (298.15 to 323.15) K. Using the speed-of-sound and density data, the parameters, partial molar isentropic compressibilities φ _{kappa }0 and transfer partial molar isentropic compressibilities Δ _{tr} φ _{kappa }0, have been computed. The trends of variation of φ _{kappa }0 and Δ _{tr} φ _{kappa }0 with changes in molal concentration of the solute and temperature have been discussed in terms of zwitterion-ion, zwitterion-water dipole, ion-water dipole, and ion-ion interactions operative in the systems.

  10. Contrôle de l'orientation et de l'alignement moléculaire par un train d'impulsions soudaines

    NASA Astrophysics Data System (ADS)

    Sugny, D.

    2006-10-01

    Les récents progrès technologiques dans le domaine des Lasers permettent d'envisager le contrôle de nombreux processus quantiques jouant un rôle dans une variété de problèmes s'étendant de la réactivité chimique à l'information quantique. Dans ce contexte, nous nous sommes intéressés au contrôle de l'orientation ou de l'alignement moléculaire en utilisant un train d'impulsions soudaines. Nous avons défini des états cibles qui maximisent à la fois l'orientation ou l'alignement et sa durée dans le temps et montré comment atteindre ces états à l'aide de stratégie systématique ou optimisée

  11. XPS and ToF-SIMS analysis of natural rubies and sapphires heat-treated in a reducing (5 mol% H 2/Ar) atmosphere

    NASA Astrophysics Data System (ADS)

    Achiwawanich, S.; James, B. D.; Liesegang, J.

    2008-12-01

    Surface effects on Mong Hsu rubies and Kanchanaburi sapphires after heat treatment in a controlled reducing atmosphere (5 mol% H 2/Ar) have been investigated using advanced surface science techniques including X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Visual appearance of the gemstones is clearly affected by the heat treatment in a reducing atmosphere. Kanchanaburi sapphires, in particular, exhibit Fe-containing precipitates after the heat treatment which have not been observed in previous studies under an inert atmosphere. Significant correlation between changes in visual appearance of the gemstones and variations in surface concentration of trace elements, especially Ti and Fe are observed. The XPS and ToF-SIMS results suggest that; (1) a reducing atmosphere affects the oxidation state of Fe; (2) dissociation of Fe-Ti interaction may occur during heat treatment.

  12. Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals

    SciTech Connect

    Sidorov, Nikolay E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Tepljakova, Natalja E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Gabain, Aleksei E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Yanichev, Aleksander E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Palatnikov, Mikhail E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru

    2014-11-14

    Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals were searched by photoinduced light scattering and by Raman spectroscopy. The photorefractive effect depends on Zn{sup 2+} concentration nonmonotonically. Decrease of photorefractive effect is explained by decrease of structure defects with localized electrons. The Zn{sup 2+} cations replace structure defects Nb{sub Li} and Li{sub Nb}, trapping levels appear near the bottom of the conduction band and photo electrons recombine with emission under laser radiation. By the Raman spectra the area of the high structure order is found. In this area the own alternation, the alternation of impurity cations and the vacancies along the polar axis is almost perfect.

  13. Permeation of mixtures of four phenols through a supported liquid membrane in NaCl 1.0 mol/dm{sup 3} medium

    SciTech Connect

    Arana, G.; Borge, G.; Etxebarria, N.; Fernandez, L.A.

    1999-02-01

    The permeation of four phenols (phenol, 2-chlorophenol, 2-nitrophenol, and 2,4-dichlorophenol) through a supported liquid membrane has been studied in NaCl 1.0 mol/dm{sup 3} medium. The flux of each phenol was determined by measuring in real time the change of their concentration in the strip phase by making use of a fiber optic spectrophotometer and a multivariate calibration. The model for the permeation of phenol alone was first developed by making permeation experiments of a phenol, and then permeation studies of the mixture were carried out and the model was extended to those phenols. It was found that the permeation of a phenol is interfered with by the presence of other phenols.

  14. Determination of inorganic ionic mercury down to 5x10(-14) mol l(-1) by differential-pulse anodic stripping voltammetry.

    PubMed

    Meyer, S; Scholz, F; Trittler, R

    1996-09-01

    A new method is described for the reliable and ultrasensitive determination of inorganic ionic mercury, using differential-pulse anodic stripping voltammetry on a glassy carbon electrode. It has been possible to determine mercury down to a concentration of 5x10(-14) mol l(-1) (the lowest detection limit ever reported for a voltammetric method). This success was achieved by using a thiocyanate electrolyte and relatively long deposition times. The mercury ions are stabilized in the solution by the formation of strong thiocyanate complexes. This leads to a highly reproducible cathodic plating and anodic dissolution of mercury. A speciation analysis allowing to distinguish between dissolved atomic and ionic mercury in water is possible. PMID:15048362

  15. Study of Li 2TiO 3 + 5 mol% TiO 2 lithium ceramics after long-term neutron irradiation

    NASA Astrophysics Data System (ADS)

    Chikhray, Y.; Shestakov, V.; Maksimkin, O.; Turubarova, L.; Osipov, I.; Kulsartov, T.; Kuykabayeba, A.; Tazhibayeva, I.; Kawamura, H.; Tsuchiya, K.

    2009-04-01

    Given work presents the results of complex material-science studies of 1 mm diameter ceramic pebbles manufactured of Li 2TiO 3 + 5 mol% TiO 2 ceramics before and after long-time neutron irradiation. Ceramic samples were placed in specially ampoules (six items) made of stainless steel Cr18Ni10Ti which were vacuumized and filled with helium. Irradiation of ampoules was carried out in the loop channel of WWRK reactor (Almaty, Kazakhstan) during 223 days at 6 MW power. After irradiation light-colored pebbles became grey-colored due to structure changes which generation of grey-colored inclusions (lithium oxide) with low density and microhardness. There is a radiation softening of lithium ceramic and that effect is higher for lower irradiation temperature 760 K than for 920 K. The value of maximum permissible load (pebble crash limit) at that is low and comprises ˜37.9 N. The content of residual tritium is higher for ceramic irradiated at 760 K (6.6 ± 0.6 × 10 11 Bq/kg) than for ceramic irradiated at 920 K (17 ± 3 × 10 10 Bq/kg). The size change indicates that pebble increase more after irradiation at 760 K than at 920 K where the bigger portion of tritium leaves the pebble. X-ray analysis shows radiation modification of Li 2TiO 3 + 5 mol% TiO 2 phase composition and generation of new phases: LiTi 2O 4, LiTiO 2 and Li 4Ti 5O 12.

  16. Grupos españoles de cálculos ab initio de moléculas de interés astrofísico

    NASA Astrophysics Data System (ADS)

    Yáñez, M.

    Pocos campos de la química están tan bien adaptados a la modelización por medio de los métodos teóricos de la Química Cuántica como la Astroquímica y la Química de la Atmósfera, donde las interacciones moleculares son, generalmente, lo suficientemente pequeñas para que el modelo de molécula aislada funcione muy bien. En España son varios los grupos teóricos que dedican su esfuerzo de investigación, o parte de él, al estudio de moléculas o procesos de interés en Astrofísica o en atmósferas planetarias. Presentaremos diferentes ejemplos paradigmáticos de esta actividad en la que se exploran desde aspectos estructurales, hasta aspectos espectroscópicos y dinámicos. Entre los últimos, cabe destacar estudios en los que se demuestra la importancia de procesos a dos estados, prohibidos por espín, en la formación astrofísica de diversos derivados de interés. En el tratamiento espectroscópico se han hecho esfuerzos interesantes, que han aunado teoría y experimento, en el estudio de sistemas relevantes desde el punto de vista atmosférico, como los hidratos de ácido nítrico, o el tratamiento espectroscópico de moléculas no rígidas. No menos interesantes son los estudios de fotoabsorción de radicales o de procesos multifotónicos. Son particularmente abundantes los estudios dedicados a la reactividad específica de sistemas de interés astrofísico o atmosférico, con el objetivo de esclarecer vías de formación de determinados compuestos o de proporcionar mecanismos que permitan identificar las etapas reactivas limitantes de reacciones de interés en esos medios y sobre los que no existía información previa. Así, por ejemplo, se han publicado interesantes estudios sobre la formación o propiedades de compuestos de fósforo, de silico o de azufre o sobre mecanismos de reacción en los que intervienen el ozono, el radical nitrato, el radical OH u otras especies. Finalmente, son también particularmente relevantes los estudios que varios

  17. Brush border membrane vesicle and Caco-2 cell line: Two experimental models for evaluation of absorption enhancing effects of saponins, bile salts, and some synthetic surfactants

    PubMed Central

    Moghimipour, Eskandar; Tabassi, Sayyed Abolghassem Sajadi; Ramezani, Mohammad; Handali, Somayeh; Löbenberg, Raimar

    2016-01-01

    The aim of this study was to investigate the influence of absorption enhancers in the uptake of hydrophilic compounds. The permeation of the two hydrophilic drug models gentamicin and 5 (6)-carboxyfluorescein (CF) across the brush border membrane vesicles and Caco-2 cell lines were evaluated using total saponins of Acanthophyllum squarrosum, Quillaja saponaria, sodium lauryl sulfate, sodium glycocholate, sodium taurodeoxycholate, and Tween 20 as absorption enhancers. Transepithelial electrical resistance (TEER) measurement was utilized to assess the paracellular permeability of cell lines. Confocal laser scanning microscopy (CLSM) was performed to obtain images of the distribution of CF in Caco-2 cells. These compounds were able to loosen tight junctions, thus increasing paracellular permeability. CLSM confirmed the effect of these absorption enhancers on CF transport across Caco-2 lines and increased the Caco-2 permeability via transcellular route. It was also confirmed that the decrease in TEER was transient and reversible after removal of permeation enhancers. PMID:27429925

  18. Brush border membrane vesicle and Caco-2 cell line: Two experimental models for evaluation of absorption enhancing effects of saponins, bile salts, and some synthetic surfactants.

    PubMed

    Moghimipour, Eskandar; Tabassi, Sayyed Abolghassem Sajadi; Ramezani, Mohammad; Handali, Somayeh; Löbenberg, Raimar

    2016-01-01

    The aim of this study was to investigate the influence of absorption enhancers in the uptake of hydrophilic compounds. The permeation of the two hydrophilic drug models gentamicin and 5 (6)-carboxyfluorescein (CF) across the brush border membrane vesicles and Caco-2 cell lines were evaluated using total saponins of Acanthophyllum squarrosum, Quillaja saponaria, sodium lauryl sulfate, sodium glycocholate, sodium taurodeoxycholate, and Tween 20 as absorption enhancers. Transepithelial electrical resistance (TEER) measurement was utilized to assess the paracellular permeability of cell lines. Confocal laser scanning microscopy (CLSM) was performed to obtain images of the distribution of CF in Caco-2 cells. These compounds were able to loosen tight junctions, thus increasing paracellular permeability. CLSM confirmed the effect of these absorption enhancers on CF transport across Caco-2 lines and increased the Caco-2 permeability via transcellular route. It was also confirmed that the decrease in TEER was transient and reversible after removal of permeation enhancers. PMID:27429925

  19. Crystal and mol­ecular structure of meso-2,6-di­bromo­hepta­nedioic acid (meso-2,6-di­bromo­pimelic acid)

    PubMed Central

    Dirda, Nathaniel D. A.; Zavalij, Peter Y.; Kao, Joseph P. Y.

    2016-01-01

    The mol­ecular structure of the title compound, C7H10Br2O4, confirms the meso (2R,6S) configuration. In the crystal, mol­ecules are linked by pairs of O—H⋯O=C hydrogen bonds between their terminal carboxyl groups in an R 2 2(8) motif, forming extended chains that propagate parallel to the c axis. Adjacent chains are linked by C=O⋯Br halogen bonds. PMID:27006797

  20. Direct identification of phenolic constituents in Boldo Folium (Peumus boldus Mol.) infusions by high-performance liquid chromatography with diode array detection and electrospray ionization tandem mass spectrometry.

    PubMed

    Simirgiotis, M J; Schmeda-Hirschmann, G

    2010-01-22

    A very simple and direct method was developed for the qualitative analysis of polyphenols in boldo (Peumus boldus Mol., Monimiaceae) leaves infusions by high-performance liquid chromatography with diode array detection (HPLC-DAD) and electrospray ionization tandem mass spectrometry (HPLC-MS(n)). The phenolic constituents identified in infusions of the crude drug Boldo Folium were mainly proanthocyanidins and flavonol glycosides. In the infusions, 41 compounds were detected in male and 43 compounds in female leaf samples, respectively. Nine quercetin glycosides, eight kaempferol derivatives, nine isorhamnetin glycosides, three phenolic acids, one caffeoylquinic acid glycoside and twenty one proanthocyanidins were identified by HPLC-DAD and ESI-MS for the first time in the crude drug. Isorhamnetin glucosyl-di-rhamnoside was the most abundant flavonol glycoside in the male boldo sample, whereas isorhamnetin di-glucosyl-di-rhamnoside was the main phenolic compound in female boldo leaves infusion. The results suggest that the medicinal properties reported for this popular infusion should be attributed not only to the presence of catechin and boldine but also to several phenolic compounds with known antioxidant activity. The HPLC fingerprint obtained can be useful in the authentication of the crude drug Boldo Folium as well as for qualitative analysis and differentiation of plant populations in the tree distribution range. PMID:20022332

  1. Crystal structure of an aryl cyclo­hexyl nona­noid, an anti­proliferative mol­ecule isolated from the spice Myristica malabarica

    PubMed Central

    Bauri, Ajoy Kumar; Foro, Sabine; Do, Nhu Quynh Nguyen

    2016-01-01

    The title compound, C21H26O5, an aryl cyclo­hexyl nona­noid {systematic name: 3,5-dihy­droxy-2-[9-(4-hy­droxy­phen­yl)nona­noyl]cyclo­hexa-2,4-dien-1-one}, extracted from the spice plant Myristica malabarica comprises two ring components, a 4-hy­droxy­phenyl moiety and a 3,5-di­hydroxy­cyclo­hexa-2,4-dienone moiety linked by a nona­noyl chain. The mol­ecule has an extended essentially planar conformation stabilized by an intra­molecular hy­droxy O—H⋯Ocarbon­yl hydrogen bond, giving a dihedral angle between the two ring systems of 6.37 (15)°. The C, O and H atoms associated with one of the hy­droxy groups of the cyclo­hexa­dienone component are disordered over two sets of sites with site occupancies of 0.6972 and 0.3028. In the crystal, hy­droxy O—H⋯O hydrogen bonds to carbonyl O-atom acceptors form large centrosymmetric R 2 2(36) cyclic dimers, which are further extended into supra­molecular one-dimensional ribbon structures along [1-11]. PMID:27746930

  2. Effect of cationic molecules on the oxygen reduction reaction on fuel cell grade Pt/C (20 wt%) catalyst in potassium hydroxide (aq, 1 mol dm(-3)).

    PubMed

    Ong, Ai Lien; Inglis, Kenneth K; Whelligan, Daniel K; Murphy, Sam; Varcoe, John R

    2015-05-14

    This study investigates the effect of 1 mmol dm(-3) concentrations of a selection of small cationic molecules on the performance of a fuel cell grade oxygen reduction reaction (ORR) catalyst (Johnson Matthey HiSPEC 3000, 20 mass% Pt/C) in aqueous KOH (1 mol dm(-3)). The cationic molecules studied include quaternary ammonium (including those based on bicyclic systems) and imidazolium types as well as a phosphonium example: these serve as fully solubilised models for the commonly encountered head-groups in alkaline anion-exchange membranes (AAEM) and anion-exchange ionomers (AEI) that are being developed for application in alkaline polymer electrolyte fuel cells (APEFCs), batteries and electrolysers. Both cyclic and hydrodynamic linear sweep rotating disk electrode voltammetry techniques were used. The resulting voltammograms and subsequently derived data (e.g. apparent electrochemical active surface areas, Tafel plots, and number of [reduction] electrons transferred per O2) were compared. The results show that the imidazolium examples produced the highest level of interference towards the ORR on the Pt/C catalyst under the experimental conditions used. PMID:25877304

  3. Estudio teórico de moléculas de interés en Astrofísica: compuestos binarios policarbonados

    NASA Astrophysics Data System (ADS)

    Largo-Cabrerizo, A.

    Se han detectado en el espacio distintos compuestos binarios policarbonados (que se pueden formular como CnX), algunos de ellos con elementos de la primera fila del sistema periódico, pero también existen otros que contienen elementos de la segunda fila, como azufre o silicio. La información experimental sobre estos últimos compuestos es escasa, por lo que los estudios teóricos son especialmente valiosos en este campo. En esta comunicación presentaremos los avances mas recientes que sobre el tema ha realizado nuestro grupo. Incidiremos particularmente en dos aspectos. En primer lugar resumiremos los estudios en los que hemos intentado proporcionar información estructural sobre carburos metálicos formados por sodio, magnesio, aluminio o calcio, que pueda ser de ayuda a la hora de caracterizar estas moléculas en laboratorio como paso previo a su eventual detección en el espacio. Un aspecto importante dentro de este primer apartado es el análisis de las propiedades moleculares en función del tamaño del sistema (cuantificado en el numero de átomos de carbono) con el objeto de intentar sistematizar su estudio. En segundo lugar comentaremos brevemente algunos de los estudios realizados sobre posibles reacciones que pueden ser vías de síntesis de este tipo de compuestos en el medio interestelar.

  4. New insights about the presence of celestite into fossil bones from Molí del Baró 1 site (Isona i Conca Dellá, Lleida, Spain)

    NASA Astrophysics Data System (ADS)

    Piga, Giampaolo; Brunetti, Antonio; Lasio, Barbara; Malfatti, Luca; Galobart, Àngel; Dalla Vecchia, Fabio M.; Enzo, Stefano

    2015-02-01

    We have addressed an X-ray fluorescence (XRF) and X-ray diffraction (XRD) on a collection of thirteen fossil bone belonging to the Molí del Baró 1 paleontological site located near Sant Romà d'Abella (Isona i Conca Dellà Municipality, Lleida Province, Spain, dated to about 66.5 Ma, to investigate the fossilization occurred in this site in terms of physico-chemical properties. As a general behaviour, the XRD patterns showed the bioapatite mineral at a varying level of percentage, and accordingly, the correspondent XRF spectra turned out to be mainly dominated by the presence of Ca, obviously accompanied by phosphorus. Simultaneously, other elements such as Sr, Fe, Ba and Zn were found at non-negligible concentration levels and helped to assign the phase components in the XRD spectra. In three specimens, it was observed by XRD the rather unusual case where the original bioapatite bone mineral was completely substituted for by other mineralogical phases. In addition to this, celestite was also found as an important phase in ten specimens out of the thirteen examined. The occurrence of celestite in the bone structure appears a rather unusual observation within the literature of bones diagenesis. Its provenance is generally ascribed to marine vertebrate organisms, but the presence in the fossil bones of this site, where no evidence of marine environment exists, can be reconciled with occurrence of refluxing processes involving diagenetically altered fluids which were discharged into beds containing strontium sulphate-rich waters.

  5. Investigation of the superionic behaviour of BaF2 (x mol% LaF3) by Raman and Brillouin scattering and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Rammutla, K. E.; Comins, J. D.; Erasmus, R. M.; Netshisaulu, T. T.; Ngoepe, P. E.; Chadwick, A. V.

    High temperature Raman and Brillouin light scattering experiments have been combined with molecular dynamics simulations to provide a comprehensive study of the superionic state of BaF2 (x mol% LaF3) over a particularly wide range of LaF3 dopant concentrations from x =0 to 50. Room temperature Raman spectra for x =0, 5 and 10 show the usual T-2g symmetry mode at 241 cm(-1) , but for samples with x =20, 30 and 50 the dominant Raman mode is at higher frequencies and of E-g symmetry. The temperature dependence of the Raman line-widths show initial near linear increases followed by substantial increases above temperatures (T-c) at 1200, 850, 800, 975, 950 and 920 K for x =0, 5, 10, 20, 30 and 50. In the Brillouin scattering experiments, the acoustic modes respectively related to elastic constants C-11 and C-44 initially showed a quasi-linear decrease in frequency with increasing temperature. Above the same characteristic values of T-c , where the Raman line-widths show marked increases, there are substantial decreases in the elastic constant C-11 for all samples with x =0 to 50. Only the doped samples showed significant decreases in C-44 at corresponding values of T-c . Molecular dynamics (MD) simulations have been carried out on the same systems. From the calculated mean square displacements, the diffusion coefficients (D) of the mobile fluorine ions were calculated as a function of temperature for each of the samples. Substantial increases in the values of D occur above the respective values of T-c determined in the light scattering experiments. The MD simulations also provide details of the mechanisms of diffusion of the mobile fluorine ions. The results emphasize the role of motional effects as an explanation of the mechanisms responsible and provide a self-consistent explanation of the dominant processes in the superionic phase of doped fluorites.

  6. Final report on key comparison CCQM-K73: Amount content of H+ in hydrochloric acid (0.1 mol kg-1)

    NASA Astrophysics Data System (ADS)

    Pratt, Kenneth W.; Ortiz-Aparicio, Jose Luis; Matehuala-Sanchez, Francisco Javier; Pawlina, Monika; Kozlowski, Wladyslaw; Borges, Paulo P.; da Silva Junior, Wiler B.; Borinsky, Mónica B.; Hernandez-Mabel Puelles, Ana; Hatamleh, Nadia; Acosta, Osvaldo; Nunes, João; Guiomar Lito, M. J.; Camões, M. Filomena; Filipe, Eduarda; Hwang, Euijin; Lim, Youngran; Bing, Wu; Qian, Wang; Chao, Wei; Hioki, Akiharu; Asakai, Toshiaki; Máriássy, Michal; Hanková, Zuzana; Nagibin, Sergey; Manska, Olexandra; Gavrilkin, Vladimir

    2013-01-01

    This key comparison (KC), CCQM-K73, was performed to demonstrate the capability of the participating National Metrology Institutes (NMIs) to measure the amount content of H+, νH+, in an HCl solution with a nominal νH+ of 0.1 mol kg-1. The comparison was a joint activity of the Electrochemical Working Group (EAWG) and Inorganic Analysis Working Group (IAWG) of the CCQM and was coordinated by NIST (USA) and CENAM (Mexico). The agreement of the results was not commensurate with the claimed uncertainties of the subset of participants that claimed small uncertainties for this determination. A workshop on technical issues relating to the CCQM-K73 measurements was conducted at the joint IAWG-EAWG meeting at the Bureau International des Poids et Mesures (BIPM), Paris (Sèvres) in April 2010. Several possible sources of bias were investigated, but none could explain the observed dispersion among the participants' results. In the absence of a specific cause for the dispersion, the IAWG and EAWG decided to assign a Key Comparison Reference Value, KCRV, and standard uncertainty of the KCRV, uKCRV, based on the DerSimonian-Laird statistical estimator. The uKCRV is dominated by the between-laboratory scatter of results in CCQM-K73. The uncertainty estimates from the participants with the lowest reported uncertainties remain unsupported by this KC. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  7. A 45,000-mol-wt protein from unfertilized sea urchin eggs severs actin filaments in a calcium-dependent manner and increases the steady-state concentration of nonfilamentous actin.

    PubMed

    Wang, L L; Spudich, J A

    1984-09-01

    A 45,000-mol-wt protein has been purified from unfertilized sea urchin (Strongylocentrotus purpuratus) eggs. The isolation scheme includes DEAE cellulose ion-exchange chromatography, gel filtration, and hydroxylapatite chromatography. The homogeneity of the isolated protein is greater than 90% by SDS PAGE. The 45,000-mol-wt protein reduces the viscosity of actin filaments in a Ca2+-dependent manner. The free calcium concentration required for the activity of this protein is in the micromolar range. Electron microscopic studies reveal that the formation of short filaments parallels the decrease in viscosity. Energy transfer and sedimentation experiments indicate a net disassembly of actin filaments and an increase in the steady-state nonfilamentous actin concentration in the presence of Ca2+ ions and the 45,000-mol-wt protein. The increase in the steady-state nonfilamentous actin concentration is proportional to the amount of 45,000-mol-wt protein added. The actin molecules disassembled by the addition of the 45,000-mol-wt protein are capable of polymerization.

  8. Diagnostic moléculaire du complexe Mycobacterium tuberculosis résistant à l'isoniazide et à la rifampicine au Burkina Faso

    PubMed Central

    Désire, Ilboudo; Cyrille, Bisseye; Florencia, Djigma; Souba, Diande; Albert, Yonli; Valerie, Bazie Jean Telesphore; Rebecca, Compaore; Charlemagne, Gnoula; Tamboura, Djibril; Rémy, Moret; Virginio, Pietra; Simplice, Karou Damintoti; Martial, Ouedraogo; Jacques, Simpore

    2015-01-01

    Introduction Cette étude a eu pour objectifs de diagnostiquer la tuberculose pulmonaire par l'examen microscopique et par la PCR des crachats et de déterminer les bases moléculaires de la résistance à la rifampicine et à l'isoniazide. Méthodes Le diagnostic du Complexe Mycobacterium Tuberculosis (CMTB) a été effectué par microscopie après coloration au Ziehl Nielsen et par PCR en temps réel en utilisant le kit d'identification du complexe MTB (Sacace Biotechnologie, Italie). Les résistances à la Rifampicine et à l'Isoniazide ont été étudiées par la technique de la PCR en utilisant le kit MTB résistance 8 (Sacace, Biotechnologie). Résultats Sur les 59 patients diagnostiqués pour la tuberculose pulmonaire, 59,3% étaient positifs en microscopie optique et 44,1% étaient positifs par PCR en Temps réel. Les résistances à la rifampicine (rpoB) et à l'isoniazide (katG et inhA) ont été observées chez 9 patients. La résistance à la rifampicine était due aux mutations (Asp516Val, Ser531Trp, Leu533Pro) et celle à l'isoniazide par les substitutions Ser315Thr du gène katG et C209T du gène inhA. Les multi résistances à la rifampicine et à l'isoniazide ont été observées dans 55,5% des échantillons et concernaient les associations: ropBAsp513Val + inhAC209T et rpoBLeu533Pro + katGSer315Thr. Conclusion La PCR en temps réel qui permet l'identification des allèles mutants rpoB, katG et inhA de M. tuberculosis est un outil de diagnostic épidémiologique de grande importance car elle permet de déterminer le niveau de résistance à la rifampicine et à l'isoniazide. PMID:26491516

  9. Immunochemical identity of peroxisomal enoyl-CoA hydratase with the peroxisome-proliferation -associated 80,000 mol wt polypeptide in rat liver

    PubMed Central

    Reddy, MK; Qreshi, SA; Hollenberg, PF; Reddy, JK

    1981-01-01

    Peroxisome proliferators, which induce proliferation of hepatic peroxisomes, have been shown previously to cause a marked increase in an 80,000 mol wt polypeptide predominantly in the light mitochondrial and microsomal fractions of liver of rodents. We now present evidence to show that this hepatic peroxisome-proliferation-associated polypeptide, referred to as polypeptide PPA-80, is immunochemically identical with the multifunctional peroxisome protein displaying heat-labile enoyl-CoA hydratase activity. This conclusion is based on the following observations: (a) the purified polypeptide PPA-80 and the heat- labile enoyl-CoA hydratase from livers of rats treated with the peroxisome proliferators Wy-14,643 {[4-chloro-6(2,3-xylidino)-2-pyrimidinylthio]acetic acid} exhibit identical minimum molecular weights of approximately 80,000 on SDS polyacrylamide gel electrophoresis; (b) these two proteins are immunochemically identical on the basis of ouchterlony double diffusion, immunotitration, rocket immunoelectrophoresis, and crossed immunoelectrophoresis analysis; and (c) the immunoprecipitates formed by antibodies to polypeptide PPA-80 when dissociated on a sephadex G-200 column yield enoyl-CoA hydratase activity. Whether the polypeptide PPA-80 exhibits the activity of other enzyme(s) of the peroxisomal β-oxidation system such as fatty acyl-CoA oxidase activity or displays immunochemical identity with such enzymes remains to be determined. The availability of antibodies to polypeptide PPA-80 and enoyl-CoA hydratase facilitated immunofluorescent and immunocytochemical localization of the polypeptide PPA- 80 and enoyl-CoA hydratase in the rat liver. The indirect immunofluorescent studies with these antibodies provided direct visual evidence for the marked induction of polypeptide PPA-80 and enoyl-CoA hydratase in the livers of rats treated with Wy-14,643. The present studies also provide immunocytochemical evidence for the localization of polypeptide PPA- 80 and the

  10. Influence of 2mol% Na/Bi excess on multiferroic properties of (Na0.5Bi0.5) 0.99La0.01Ti0.988 Fe0.012O3 lead free system

    NASA Astrophysics Data System (ADS)

    Parmar, Kusum; Sharma, Hakikat; Kotnala, R. K.; Negi, N. S.

    2016-05-01

    Lead free (Na0.5Bi0.5) 0.99La0.01Ti0.988 Fe0.012O3 (NBLTF) system has been synthesized by sol gel method without and with 2 mol% excess of Na and Bi. X-ray diffraction patterns of NBLTF samples confirm perovskite structure having rhombohedral R3c phase symmetry. Metal oxide band observed at ~ 629 cm-1 wavnumber in FTIR spectra also confirm formation of perovskite phase in samples. Microstructural analysis exhibits dense crystal growth having better grains connectivity for NBLTF sample with 2 mol% excess Na/Bi which is supported by room temperature DC resistivity measurements. Dense crystal growth and low leakage current with 2 mol% excess Na/Bi is reported to improve multiferroic properties of NBLTF sample and provides new insight to explore single phase lead free multiferroic system.

  11. Comment on "Synthesis, growth and characterization of a new metal-organic NLO material: Dibromo bis (L-proline) Cd(II)" [J. Mol. Struct. 1080 (2015) 37-43

    NASA Astrophysics Data System (ADS)

    Srinivasan, Bikshandarkoil R.; Naik, Madhavi Z.; Narvekar, Kedar U.

    2015-11-01

    The title paper by Boopathi and Ramasamy reports a study on the crystal growth and characterization of dibromobis(L-proline)cadmium(II) 1. Many points of criticism, concerning the crystal structure of 1 and the magnetic properties of 1, dibromobis(L-proline)zinc(II) 2 (J. Mol. Struc. 1033 (2013) 121-126) and diiodobis(2-aminopyridine)cadmium(II) 3 (J. Mol. Struc. 1042 (2013) 25-31) are described to show that compounds 1 to 3 are not soft magnets but instead diamagnetic solids.

  12. Effect of boron oxide addition on fibre drawing, mechanical properties and dissolution behaviour of phosphate-based glass fibres with fixed 40, 45 and 50 mol% P2O5

    PubMed Central

    Sharmin, Nusrat; Parsons, Andrew J; Rudd, Chris D

    2014-01-01

    Previous studies investigating manufacture of phosphate-based glass fibres from glasses fixed with P2O5 content less than 50 mol% showed that continuous manufacture without breakage was very difficult. In this study, nine phosphate-based glass formulations from the system P2O5-CaO-Na2O-MgO-B2O3 were prepared with P2O5 contents fixed at 40, 45 and 50 mol%, where Na2O was replaced by 5 and 10 mol% B2O3 and MgO and CaO were fixed to 24 and 16 mol%, respectively. The effect of B2O3 addition on the fibre drawing, fibre mechanical properties and dissolution behaviour was investigated. It was found that addition of 5 and 10 mol% B2O3 enabled successful drawing of continuous fibres from glasses with phosphate (P2O5) contents fixed at 40, 45 and 50 mol%. The mechanical properties of the fibres were found to significantly increase with increasing B2O3 content. The highest tensile strength (1200 ± 130 MPa) was recorded for 45P2O5-16CaO-5Na2O-24MgO-10B2O3 glass fibres. The fibres were annealed, and a comparison of the mechanical properties and mode of degradation of annealed and non-annealed fibres were investigated. A decrease in tensile strength and an increase in tensile modulus were observed for the annealed fibres. An assessment of the change in mechanical properties of both the annealed and non-annealed fibres was performed in phosphate-buffered saline (PBS) at 37℃ for 28 and 60 days, respectively. Initial loss of mechanical properties due to annealing was found to be recovered with degradation. The B2O3-containing glass fibres were found to degrade at a much slower rate as compared to the non-B2O3-containing fibres. Both annealed and non-annealed fibres exhibited a peeling effect of the fibre's outer layer during degradation. PMID:24939962

  13. New data on the presence of celestite into fossil bones from the uppermost Cretaceous Molí del Baró-1 site (Spain) and an alternative hypothesis on its origin

    NASA Astrophysics Data System (ADS)

    Piga, Giampaolo; Marmi, Josep; Galobart, Àngel; Brunetti, Antonio; Lasio, Barbara; Malfatti, Luca; Enzo, Stefano

    2016-05-01

    The Molí del Barò-1 site is located in south-central Pyrenees (Spain) and is dated to about 66.5 Ma (latest Cretaceous), just before the end Cretaceous mass extinction that wiped out most dinosaurs and many other groups of organisms. The site has yielded one of the richest fossil assemblages of the continental upper Maastrichtian from western Europe. A combined investigation by X-ray fluorescence (XRF), Fourier Transform Infrared spectroscopy attenuated total reflectance (FTIR-ATR) and powder X-ray diffraction (XRD), supplemented with the Rietveld analysis, was conducted on twenty-seven fossil bone samples from Molí del Baró-1 vertebrate-bearing fossil site to investigate taphonomy and diagenetic processes in terms of physico-chemical properties. The XRD analysis confirms the unusual presence of celestite and other rare sulphates in the bone structure. Previous explanations of the presence and sometimes abundance of celestite in the fossil bones from this site were based on the supposed total absence of marine water in the original depositionary environment. New geological information suggesting the possibility of marine influence allows formulating an alternative hypothesis focused on the peculiar environment of deposition of Molí del Baró-1 site.

  14. Estudio comparativo de las moléculas isovalentes de interés atmosférico CF3Cl y CF3Br y sus correspondientes halógenos aislados Cl y Br.

    NASA Astrophysics Data System (ADS)

    Mayor, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los estados Rydberg moleculares han suscitado en los últimos años un creciente interés entre los espectroscopistas experimentales, motivado en parte por el desarrollo de nuevas técnicas espectroscópicas capaces de investigar estos estados altamente excitados electrónicamente. Los procesos de fotoabsorción que implican estados Rydberg en los derivados halogenados del metano son de gran importancia, debido a su abundancia en la atmósfera y a sus implicaciones medioambientales. Por ello, la obtención de datos relativos a sus fuerzas de oscilador es de gran interés. En este trabajo se aborda el estudio de dichas propiedades para las moléculas isovalentes CF3Cl y CF3Br. Ambas moléculas presentan idéntica estructura electrónica para el estado fundamental por lo que se espera que sus espectros Rydberg presenten grandes similitudes, en ausencia de perturbaciones. Por ello y dada la escasez de datos relativos a fuerzas de oscilador, hemos establecido la corrección de nuestros resultados en base a las analogías esperadas en las intensidades espectrales correspondientes a transiciones análogas. Por otro lado, Novak y col. [1] han encontrado experimentalmente un marcado carácter atómico en el espectro correspondiente a estas moléculas, siendo muy similar a los de los átomos de Cl y Br. Por ello en el presente trabajo, además de establecer la comparación entre ambas moléculas hemos buscado las similitudes con sus respectivos halógenos. Los cálculos relativos a las especies moleculares se han realizado utilizando la Metodología Molécular de Orbítales de Defecto Cuántico (MQDO) [2], mientras que para el estudio de los átomos de Cl y Br se empleó la versión relativista del método (RQDO) [3].

  15. Ternary mutual diffusion coefficients of NaCl-SrCl/sub 2/-H/sub 2/O at 25/degrees/C. 2. Total concentrations of 2. 0 and 3. 0 mol/times/dm/sup /minus/3/

    SciTech Connect

    Rard, J.A.; Miller, D.G.

    1988-10-20

    Mutual diffusion coefficients were measured for aqueous NaCl-SrCl/sub 2/ mixtures at 25/degrees/C by using free-diffusion Rayleigh interferometry. These mixtures were total molarities of 2.0 and 3.0 mol/times/dm/sup /minus/3/ with molarity fractions of 2/3, 1/2, and 1/3, the results complement the authors earlier data at 0.5 and 1.0 mol/times/dm/sup /minus/3/. At a constant molarity ratio, the NaCl main-term coefficient decreases regularly by 19-36% with increasing concentration, in contrast, the SrCl/sub 2/ main-term coefficient is relatively constant, with 18% or less variation with concentration. The SrCl/sub 2/ cross-term coefficient is 7-23% of its corresponding main-term coefficient, whereas the NaCl cross-term coefficient varies from 8% to 73% of its corresponding main-term coefficient. Clearly, coupled diffusion is very important for these systems. Various estimation procedures were considered, including variations using the Nernst-Hartley equations and estimates from the corresponding binary solutions. None of these methods, for which sufficient auxiliary data are available, gave reliable estimates of diffusion coefficients for mixtures. At a total molarity of 3.0 mol/times/dm/sup /minus/3/ and molarity fractions of 1/2 and 1/3 NaCl, experiments with the SrCl/sub 2/ ..delta..c approx. 0 are convectively unstable with regard to fingering at the center of the boundary. Density data were also measured for the above systems.

  16. Structural analysis of xSrO-(50 - x)CaO-50P2O5 glasses with x=0, 5, or 10 mol% for potential use in a local delivery system for osteomyelitis treatment.

    PubMed

    Comeau, P A; Filiaggi, M J

    2016-01-01

    The introduction of ions into a local delivery matrix is one method of managing degradation and subsequent release of the incorporated therapeutic agents. Of interest in this study was whether we could modify the structural nature of calcium polyphosphate (CPP) glass and the subsequent therapeutic potential of this local delivery matrix with inclusion of strontium (Sr). We found that adding 10 mol% Sr significantly increased the density and chain length of the glass. There was no significant impact of Sr doping on the subsequent loading of vancomycin into the matrix, or the matrix porosity. The noted differences in structural stability, ion release, and vancomycin release between the un-doped CPP matrices and 10 mol% Sr-doped CPP matrices in vitro are likely a result of a decrease in glass disorder upon Sr addition to the glass and preferential retention of Sr over Ca during matrix degradation. This study has provided further evidence that Sr incorporation may serve to both manipulate antibiotic release from the amorphous CPP matrix and provide a potential source of therapeutic ions for enhanced bone regeneration. PMID:26478355

  17. Ionic conductivity and activation energy for oxygen ion transport in superlattices--the semicoherent multilayer system YSZ (ZrO2 + 9.5 mol% Y2O3)/Y2O3.

    PubMed

    Korte, C; Peters, A; Janek, J; Hesse, D; Zakharov, N

    2008-08-21

    The oxygen ion conductivity of YSZ (ZrO(2) + 9.5 mol% Y(2)O(3))/Y(2)O(3) multilayer systems is measured parallel to the interfaces as a function of temperature between 350 and 700 degrees C. The multilayer samples are prepared by pulsed laser deposition (PLD). The film thicknesses, the crystallinity, the texture and the microstructure are investigated by SEM, XRD, HRTEM and SAED. To separate the interface contribution of the total conductivity from the bulk contribution the thickness of the YSZ and Y(2)O(3) layers is varied systematically. The total conductivity of the YSZ films increases when their thickness is decreased from 0.53 microm to 24 nm. It depends linearly on the reciprocal thickness of the individual layers, thus on the number of YSZ/Y(2)O(3) interfaces. This behaviour results from the parallel connection between individual conduction paths in the bulk and the interfacial regions. The activation energy for the ionic conductivity decreases from 1.13 to 0.99 kJ mol(-1) by decreasing the thicknesses of the individual YSZ layers. HRTEM studies show that the YSZ/Y(2)O(3) interfaces are semicoherent. The correlation between interface structure and ionic conduction is discussed.

  18. An x-ray photoemission electron microscopy study of the formation of Ti-Al phases in 4 mol% TiCl3 catalyzed NaAlH4 during high energy ball milling.

    PubMed

    Dobbins, Tabbetha; Abrecht, Mike; Uprety, Youaraj; Moore, Kristan

    2009-05-20

    This study reports reaction pathways to form TiAlx metallic complexes during the high energy ball milling of 4 mol% TiCl3 with NaAlH4 powders determined using local structure analysis of Tix+ and Alx+ species. Using x-ray photoemission electron microscopy (XPEEM) and x-ray diffraction (XRD), the oxidation state of Alx+ and Tix+ and the crystalline compounds existing in equilibrium with NaAlH4 were tracked for samples milled for times of 0 (i.e. mixing), 5, and 25 min. XPEEM analysis of the Al K edge after 5 min of milling reveals that Al remains in the 3+ oxidation state (i.e. in NaAlH4) around Ti0-rich regions of the sample. After 25 min of high energy milling, Ti0 has reacted with Al3+ (in nearby NaAlH4) to form TiAlx complexes. This study reports the pathway for TiAlx complex formation during milling of 4 mol% TiCl3catalyzed NaAlH4 to be as follows: (1) Ti3+ reduces to Ti0 (with Al3+ near Ti0 regions) and (2) Ti0 reacts with Al3+ in NaAlH4 to form TiAlx complexes.

  19. An x-ray photoemission electron microscopy study of the formation of Ti-Al phases in 4 mol% TiCl3 catalyzed NaAlH4 during high energy ball milling

    NASA Astrophysics Data System (ADS)

    Dobbins, Tabbetha; Abrecht, Mike; Uprety, Youaraj; Moore, Kristan

    2009-05-01

    This study reports reaction pathways to form TiAlx metallic complexes during the high energy ball milling of 4 mol% TiCl3 with NaAlH4 powders determined using local structure analysis of Tix+ and Alx+ species. Using x-ray photoemission electron microscopy (XPEEM) and x-ray diffraction (XRD), the oxidation state of Alx+ and Tix+ and the crystalline compounds existing in equilibrium with NaAlH4 were tracked for samples milled for times of 0 (i.e. mixing), 5, and 25 min. XPEEM analysis of the Al K edge after 5 min of milling reveals that Al remains in the 3+ oxidation state (i.e. in NaAlH4) around Ti0-rich regions of the sample. After 25 min of high energy milling, Ti0 has reacted with Al3+ (in nearby NaAlH4) to form TiAlx complexes. This study reports the pathway for TiAlx complex formation during milling of 4 mol% TiCl3 catalyzed NaAlH4 to be as follows: (1) Ti3+ reduces to Ti0 (with Al3+ near Ti0 regions) and (2) Ti0 reacts with Al3+ in NaAlH4 to form TiAlx complexes.

  20. Final report on COOMET.QM-S1 (COOMET project no 483/RU/09): Supplementary comparison of primary standard gas mixtures: Nitrogen monoxide in nitrogen (50 µmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Shor, N. B.; Efremova, O. V.; Rozhnov, M. S.; Melnyk, D. M.; Kozia, V. G.; Shpilnyi, S. A.; Petryshyn, P. V.; Iakubov, S. E.; Kluchits, A. S.; Ananyin, V. N.; Mironchik, A. M.; Mokhnach, M. V.; Valkova, M.; Stovcik, V.; Walden, J.; Augusto, C. R.; Fioravante, A. L.; Ribeiro, C. C.; Sobrinho, D. C. G.; Oudwater, R. J.; da Cunha, V. S.

    2014-01-01

    Nitrogen monoxide is one of the main contaminants present in the atmospheric air due to emissions of vehicles and power stations. Taking into account the positive experience of VNIIM in the pilot study CCQM-P73 (Nitrogen monoxide gas standards, 30 µmol/mol to 70 µmol/mol), a COOMET project (No 483/RU/09) on the subject was decided and registered in the KCDB as supplementary comparison COOMET.QM-S1. This involved six National Metrology Institutes, aiming to consolidate or support their Calibration and Measurement Capabilities in this field. It was found that most of the results were consistent with the reference (gravimetric) values, with observed differences not exceeding ±1.3% and not exceeding either the appropriate assigned expanded uncertainties. There was, however, one exception: the INMETRO difference from the reference value is slightly higher than the expended uncertainty. The mixtures prepared for this exercise were found to be stable during about one year within the uncertainty of the measurements. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by COOMET, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  1. Study of the interactions of molten sodium nitrate-potassium nitrate 50 mol % mixture with water vapor and carbon dioxide in air. Final report, June 2, 1980-June 30, 1981

    SciTech Connect

    White, S.H.; Twardoch, U.M.

    1981-09-01

    The interactions of aerial components such as water, carbon dioxide, and oxygen with the binary 50 mol % mixture of sodium nitrate and potassium nitrate have been studied in the temperature range 300 to 600/sup 0/C using electrochemical methods. In addition, the behavior of nitrite ions in this melt was investigated electrochemically. By judicious choice of techniques, in situ electroanalysis was possible and the necessary relevant data to accomplish this is presented, as well as insight into the corresponding electrochemical mechanisms associated with the electroactive species. The influence of each atmospheric component was examined separately. At temperatures above 300/sup 0/C, nitrite ions are found to accumulate due to thermal decomposition of the nitrate. Water is highly soluble in the salt mixture, but no hydrolytic reactions were observed. Two methods of in situ analysis for water are described. Pure carbon dioxide is found to attack the melt at all temperatures above 250/sup 0/C producing carbonate. (LEW)

  2. Different cation-protonation patterns in mol-ecular salts of unsymmetrical dimethyhydrazine: C2H9N2·Br and C2H9N2·H2PO3.

    PubMed

    Katinaitė, Judita; Harrison, William T A

    2016-08-01

    We describe the syntheses and crystal structures of two mol-ecular salts containing the 1,1-di-methyl-hydrazinium cation, namely 1,1-di-methyl-hydrazin-1-ium bromide, C2H9N2 (+)·Br(-), (I), and 2,2-di-methyl-hydrazin-1-ium di-hydrogen phosphite, C2H9N2 (+)·H2PO3 (-), (II). In (I), the cation is protonated at the methyl-ated N atom and N-H⋯Br hydrogen bonds generate [010] chains in the crystal. In (II), the cation is protonated at the terminal N atom and cation-to-anion N-H⋯O and anion-to-anion O-H⋯O hydrogen bonds generate (001) sheets. PMID:27536415

  3. Different cation-protonation patterns in mol­ecular salts of unsymmetrical dimethyhydrazine: C2H9N2·Br and C2H9N2·H2PO3

    PubMed Central

    Katinaitė, Judita; Harrison, William T. A.

    2016-01-01

    We describe the syntheses and crystal structures of two mol­ecular salts containing the 1,1-di­methyl­hydrazinium cation, namely 1,1-di­methyl­hydrazin-1-ium bromide, C2H9N2 +·Br−, (I), and 2,2-di­methyl­hydrazin-1-ium di­hydrogen phosphite, C2H9N2 +·H2PO3 −, (II). In (I), the cation is protonated at the methyl­ated N atom and N—H⋯Br hydrogen bonds generate [010] chains in the crystal. In (II), the cation is protonated at the terminal N atom and cation-to-anion N—H⋯O and anion-to-anion O—H⋯O hydrogen bonds generate (001) sheets. PMID:27536415

  4. Thermo-optic dispersion formula for the ordinary wave in 5 mol% MgO doped LiNbO3 and its application to temperature insensitive second-harmonic generation

    NASA Astrophysics Data System (ADS)

    Umemura, Nobuhiro; Matsuda, Daisuke

    2016-05-01

    We report the high accuracy thermo-optic dispersion formula for the ordinary wave of 5 mol% MgO doped congruent LiNbO3 (MgO:LiNbO3), which reproduces well our experimental data for the temperature-dependent birefringent phase-matching (BPM) and quasi-phase-matching (QPM) conditions with the oo-e, oo-o, and oe-o interactions in the 0.41-3.7 μm range. In addition, we found the temperature insensitive quasi-phase-matched second-harmonic generation (QPM/SHG) points exist in periodically poled MgO:LiNbO3 (MgO:PPLN) with the oo-o and oe-o interactions for the first time.

  5. Influence of dopant concentrations (Mn = 1, 2 and 3 mol%) on the structural, magnetic and optical properties and photocatalytic activities of SnO2 nanoparticles synthesized via the simple precipitation process

    NASA Astrophysics Data System (ADS)

    Anandan, K.; Rajendran, V.

    2015-09-01

    We have successfully synthesized pure and Mn (1-3 mol%)-doped SnO2 nanoparticles via the facile precipitation method. The influence of Mn concentrations on SnO2 nanoparticles properties were systematically investigated by means of X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray (EDX) spectroscopy, vibrating sample magnetometer (VSM), ultraviolet visible (UV-Vis) spectroscopy and photoluminescence (PL) spectroscopy. On the other hand, the photocatalytic degradation of the Methyl orange dye was comparatively investigated, by using pure and 1-3% concentration of Mn-doped SnO2 samples and the mechanism has been discussed. All the results demonstrate that doping levels have strong influences on the structural, magnetic, and optical properties and photocatalytic activity performances.

  6. Influence of Li-rich vapor transport equilibration on surface refractive index and Mg concentration of MgO (5 mol%)-doped LiNbO3 crystal

    NASA Astrophysics Data System (ADS)

    Zhang, D.-L.; Chen, B.; Qi, L.; Hua, P.-R.; Cui, Y.-M.; Yu, D.-Y.; Pun, E. Y.-B.

    2011-07-01

    The Li-rich vapor transport equilibration (VTE) effect on surface refractive index of MgO (5 mol%)-doped LiNbO3 crystal is studied at the wavelengths of 473, 632.8 and 1536 nm. The results show that in the early stage of VTE the ordinary index n o decreases substantially with the VTE duration t, then recovers slightly, and tends to a constant for t>80 h. The extraordinary index n e shows a similar VTE effect but reveals a relatively weak dependence on the VTE duration. Secondary ion mass spectrometry analysis shows that the VTE induces Mg diffusion within the crystal and hence an inhomogeneous Mg depth profile, depending on the VTE duration. As the VTE is prolonged the Mg homogeneity is improved. The surface Mg concentration, determined from the measured surface n o and energy dispersive X-ray analysis, shows a substantial VTE duration dependence, which is responsible for the substantial VTE effect on surface index. Neutron activation analysis shows that the VTE hardly induces the MgO loss from the crystal. It appears that the Mg ions counter diffuse to the crystal surface in the early stage of VTE and then diffuse slowly back into the bulk of the crystal toward equilibrium as Li concentration tends to equilibrium. Gravimetric measurement shows that the Li2O content in the crystal increases with the VTE duration in the early stage of VTE and saturates for t>60 h, and the Li2O content increase in the saturation regime is about 2.25 mol%.

  7. Oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system up to 0.7 mol/kg ionic strength at 25 °C

    USGS Publications Warehouse

    Kim, Sang-Tae; Gebbinck, Christa Klein; Mucci, Alfonso; Coplen, Tyler B.

    2014-01-01

    To investigate the oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system, witherite (BaCO3) was precipitated quasi-instantaneously and quantitatively from Na-Cl-Ba-CO2 solutions of seawater-like ionic strength (I = 0.7 mol/kg) at two pH values (~7.9 and ~10.6) at 25 °C. The oxygen isotope composition of the witherite and the dissolved inorganic carbon speciation in the starting solution were used to estimate the oxygen isotope fractionations between HCO3¯ and H2O as well as between CO3 2 and H2O. Given the analytical error on the oxygen isotope composition of the witherite and uncertainties of the parent solution pH and speciation, oxygen isotope fractionation between NaHCO3° and HCO3¯, as well as between NaCO3¯ and CO3 2, is negligible under the experimental conditions investigated. The influence of dissolved NaCl concentration on the oxygen isotope fractionation in the aragonite-CO2-H2O-NaCl system also was investigated at 25 °C. Aragonite was precipitated from Na-Cl-Ca-Mg-(B)-CO2 solutions of seawater-like ionic strength using passive CO2 degassing or constant addition methods. Based upon our new experimental observations and published experimental data from lower ionic strength solutions by Kim et al. (2007b), the equilibrium aragonite-water oxygen isotope fractionation factor is independent of the ionic strength of the parent solution up to 0.7 mol/kg. Hence, our study also suggests that the aragonite precipitation mechanism is not affected by the presence of sodium and chloride ions in the parent solution over the range of concentrations investigated.

  8. Contribution of seismic processing to put up the scaffolding for the 3-dimensional study of deep sedimentary basins: the fundaments of trans-national 3D modelling in the project GeoMol

    NASA Astrophysics Data System (ADS)

    Capar, Laure

    2013-04-01

    Within the framework of the transnational project GeoMol geophysical and geological information on the entire Molasse Basin and on the Po Basin are gathered to build consistent cross-border 3D geological models based on borehole evidence and seismic data. Benefiting from important progress in seismic processing, these new models will provide some answers to various questions regarding the usage of subsurface resources, as there are geothermal energy, CO2 and gas storage, oil and gas production, and support decisions-making to national and local administrations as well as to industries. More than 28 000 km of 2D seismic lines are compiled reprocessed and harmonized. This work faces various problems like the vertical drop of more than 700 meters between West and East of the Molasse Basin and to al lesser extent in the Po Plain, the heterogeneities of the substratum, the large disparities between the period and parameters of seismic acquisition, and depending of their availability, the use of two types of seismic data, raw and processed seismic data. The main challenge is to harmonize all lines at the same reference level, amplitude and step of signal processing from France to Austria, spanning more than 1000 km, to avoid misfits at crossing points between seismic lines and artifacts at the country borders, facilitating the interpretation of the various geological layers in the Molasse Basin and Po Basin. A generalized stratigraphic column for the two basins is set up, representing all geological layers relevant to subsurface usage. This stratigraphy constitutes the harmonized framework for seismic reprocessing. In general, processed seismic data is available on paper at stack stage and the mandatory information to take these seismic lines to the final stage of processing, the migration step, are datum plane and replacement velocity. However several datum planes and replacement velocities were used during previous processing projects. Our processing sequence is to

  9. Contribution of seismic processing to put up the scaffolding for the 3-dimensional study of deep sedimentary basins: the fundaments of trans-national 3D modelling in the project GeoMol

    NASA Astrophysics Data System (ADS)

    Capar, Laure

    2013-04-01

    Within the framework of the transnational project GeoMol geophysical and geological information on the entire Molasse Basin and on the Po Basin are gathered to build consistent cross-border 3D geological models based on borehole evidence and seismic data. Benefiting from important progress in seismic processing, these new models will provide some answers to various questions regarding the usage of subsurface resources, as there are geothermal energy, CO2 and gas storage, oil and gas production, and support decisions-making to national and local administrations as well as to industries. More than 28 000 km of 2D seismic lines are compiled reprocessed and harmonized. This work faces various problems like the vertical drop of more than 700 meters between West and East of the Molasse Basin and to al lesser extent in the Po Plain, the heterogeneities of the substratum, the large disparities between the period and parameters of seismic acquisition, and depending of their availability, the use of two types of seismic data, raw and processed seismic data. The main challenge is to harmonize all lines at the same reference level, amplitude and step of signal processing from France to Austria, spanning more than 1000 km, to avoid misfits at crossing points between seismic lines and artifacts at the country borders, facilitating the interpretation of the various geological layers in the Molasse Basin and Po Basin. A generalized stratigraphic column for the two basins is set up, representing all geological layers relevant to subsurface usage. This stratigraphy constitutes the harmonized framework for seismic reprocessing. In general, processed seismic data is available on paper at stack stage and the mandatory information to take these seismic lines to the final stage of processing, the migration step, are datum plane and replacement velocity. However several datum planes and replacement velocities were used during previous processing projects. Our processing sequence is to

  10. Multi-approach mapping to help spatial planning and management of the kelp species L. digitata and L. hyperborea: Case study of the Molène Archipelago, Brittany

    NASA Astrophysics Data System (ADS)

    Bajjouk, Touria; Rochette, Sébastien; Laurans, Martial; Ehrhold, Axel; Hamdi, Anouar; Le Niliot, Philippe

    2015-06-01

    The Molène Archipelago in Brittany (France) hosts one of the largest kelp forests in Europe. Beyond their recognized ecological importance as an essential habitat and food for a variety of marine species, kelp also contributes towards regional economies by means of the alginate industry. Thousands of tons of kelp are collected each year for the needs of the chemical and food industries. Kelp harvesting in Brittany mainly concerns two species, Laminaria digitata (59,000 t) and Laminaria hyperborea (24,000 t), that, together, represent approximately 95% of the national landings. Estimating the available standing stock and its distribution is a clear need for providing appropriate and sustainable management measures. Prior to estimating the spatial distribution of biomasses, we produced a detailed seabed topography map with accurate hard substrate delineation thanks to surveys and appropriate processing of airborne optical and acoustic imaging. Habitat suitability models of presence-absence and biomass were then developed for each species by relating in situ observations from underwater video and sampling to the many biotic and abiotic factors that may govern kelp species distribution. Our statistical approach combining generalized additive models (GAM) in a delta approach also provided spatial uncertainty associated with each prediction to help management decisions. This study confirmed that the adopted strategy, based on an integrated approach, enhanced knowledge on kelp biomass distributions in the Molène Archipelago and provided a promising direct link between research and management. Indeed, the high resolution topography and hard substrate maps produced for the study greatly improved knowledge on the sea bottom of the area. This was also of major importance for an accurate mapping of kelp distribution. The quality of the habitat suitability models was verified with fishing effort data (RECOPESCA program) and confirmed by local managers and kelp harvesters

  11. Ternary mutual diffusion coefficients of NaCl-SrCl/sub 2/-H/sub 2/O at 25/sup 0/C. 1. Total concentrations of 0. 5 and 1. 0 mol. dm/sup -3/

    SciTech Connect

    Rard, J.A.; Miller, D.G.

    1987-08-13

    Mutual diffusion coefficients have been measured for aqueous NaCl-SrCl/sub 2/ mixtures at 25/sup 0/C by using free-diffusion Rayleigh interferometry. These diffusion experiments were done at total molarities of 0.5 and 1.0 mol x dm/sup -3/ and with molarity fractions of 1/3, 1/2, and 2/3. Main-term diffusion coefficients for NaCl and SrCl/sub 2/ show a 10-15% variation with concentration and composition. Coupled diffusion is important for these systems, with cross-term diffusion coefficients being 6.5-36% as large as their corresponding main terms. At a constant molarity ratio, doubling the concentration causes cross-term diffusion coefficients to increase. Attempts to estimate the ternary solution diffusion coefficients from those of their corresponding binary solutions or from the ternary solution analogues of the Nernst-Hartley equation do not yield particularly accurate results.

  12. Impact of 1 mmol dm(-3) concentrations of small molecules containing nitrogen-based cationic groups on the oxygen reduction reaction on polycrystalline platinum in aqueous KOH (1 mol dm(-3)).

    PubMed

    Ong, Ai Lien; Whelligan, Daniel K; Fox, Michael L; Varcoe, John R

    2013-11-21

    Alkaline anion-exchange membranes (AAEMs) containing cationic head-groups (e.g. involving quaternary ammonium and imidazolium groups) are of interest with regard to application in alkaline polymer electrolyte fuel cells (APEFCs). This initial ex situ study evaluated the effect of 1 mmol dm(-3) concentrations of model molecules containing (AAEM-relevant) cationic groups on the oxygen reduction reaction on a polycrystalline platinum disk (Ptpc) electrode in aqueous KOH (1 mol dm(-3)). The cationic molecules studied were tetramethylammonium (TMA), benzyltrimethylammonium (BTMA), 1-benzyl-3-methylimidazolium (BMI), 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane (BAABCO) and 6-(benzyloxy)-N,N,N-trimethylhexan-1-aminium (BOTMHA). Both cyclic and hydrodynamic linear sweep rotating disk electrode voltammetry techniques were used. The resulting voltammograms, derived estimates of apparent electrochemically active surface areas, Tafel slopes, apparent exchange-current densities and the number of electrons transferred (per O2 molecule) were compared. The results strongly suggest that 1 mmol dm(-3) concentrations of BTMA, BAABCO, and (especially) BMI seriously inhibit the catalytic activities of Ptpc in an aqueous KOH electrolyte at 25 °C. The negative influence of (benzene-ring-free) TMA and Cl(-) anions (KCl control experiment) appeared to be less severe. The separation of the trimethylammonium group from the benzene ring via a hexyloxy spacer chain (in BOTMHA) also produced a milder negative effect. PMID:24100347

  13. Étude par détection de photons des processus électroniques au sein d'une jonction tunnel dans un milieu moléculaire

    NASA Astrophysics Data System (ADS)

    Perronet, K.

    2005-03-01

    Analysis of the luminescence induced by a STM (scanning tunneling microscope) permits to get insights into the electronic processes taking place in a single nanoscopic tunnel junction. We studied a Au(111)/Au junction under vacuum (UHV) and immersed in a molecular medium. The study under UHV reveals the influence of spatial variations of surface local density of states (LDOS) on the luminescence. The emission at the solid-liquid interface is characterized and the role played by the dielectric function is shown. Time correlations between the emitted single photons are then studied. Depending on the liquid immersing the junction, a photon bunching can occur. We link this bunching with structural changes of the junction induced by the presence of a diffusing molecule. If the HOMO LUMO gap of the molecule is small enough, resonant tunnelling paths exist and tunnelling-electron bunching occurs. Finally, the influence of a self-assembled monolayer on the substrate is investigated. Boundings between triphenylene derivatives and Au(111) are too weak, but with chemisorbed alcanethiols, molecular resolution is reached both on the STM image and on the photon map. We show that the contrast on photon map comes from the modulation of the LDOS spatial extension into the barrier due to the S Au bond. The elaboration of organic multilayers is considered as a route for observing the electroluminescence of a single molecule, isolated from the substrate by thiols and to study correlations of electronic origin. We have already optically characterised such a layer using C{60}. La luminescence induite par STM (microscopie à effet tunnel) est une source d'informations d'une grande richesse sur les processus électroniques au sein d'un objet nanoscopique individuel. Nous nous sommes intéressés à une jonction Au/Au(111) sous vide puis dans un milieu moléculaire. L'étude sous vide a permis de montrer l'influence des variations spatiales des densités d'états de la surface. L

  14. Impact of 1 mmol dm(-3) concentrations of small molecules containing nitrogen-based cationic groups on the oxygen reduction reaction on polycrystalline platinum in aqueous KOH (1 mol dm(-3)).

    PubMed

    Ong, Ai Lien; Whelligan, Daniel K; Fox, Michael L; Varcoe, John R

    2013-11-21

    Alkaline anion-exchange membranes (AAEMs) containing cationic head-groups (e.g. involving quaternary ammonium and imidazolium groups) are of interest with regard to application in alkaline polymer electrolyte fuel cells (APEFCs). This initial ex situ study evaluated the effect of 1 mmol dm(-3) concentrations of model molecules containing (AAEM-relevant) cationic groups on the oxygen reduction reaction on a polycrystalline platinum disk (Ptpc) electrode in aqueous KOH (1 mol dm(-3)). The cationic molecules studied were tetramethylammonium (TMA), benzyltrimethylammonium (BTMA), 1-benzyl-3-methylimidazolium (BMI), 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane (BAABCO) and 6-(benzyloxy)-N,N,N-trimethylhexan-1-aminium (BOTMHA). Both cyclic and hydrodynamic linear sweep rotating disk electrode voltammetry techniques were used. The resulting voltammograms, derived estimates of apparent electrochemically active surface areas, Tafel slopes, apparent exchange-current densities and the number of electrons transferred (per O2 molecule) were compared. The results strongly suggest that 1 mmol dm(-3) concentrations of BTMA, BAABCO, and (especially) BMI seriously inhibit the catalytic activities of Ptpc in an aqueous KOH electrolyte at 25 °C. The negative influence of (benzene-ring-free) TMA and Cl(-) anions (KCl control experiment) appeared to be less severe. The separation of the trimethylammonium group from the benzene ring via a hexyloxy spacer chain (in BOTMHA) also produced a milder negative effect.

  15. Structure, glass transition temperature and spectroscopic properties of 10Li2O-xP2O5-(89-x)TeO2-1CuO (5≤x≤25 mol%) glass system.

    PubMed

    Upender, G; Babu, J Chinna; Mouli, V Chandra

    2012-04-01

    X-ray diffraction (XRD), field emission scanning electron microscope (FESEM), energy dispersive X-ray spectrometry (EDS), differential scanning calorimetry (DSC), infrared (IR), Raman, electron paramagnetic resonance (EPR) and optical absorption studies on 10Li2O-xP2O5-(89-x)TeO2-1CuO glasses (where x=5, 10, 15, 20 and 25 mol%) have been carried out. The amorphous nature of the glasses was confirmed using XRD and FESEM measurements. The glass transition temperature (Tg) of glass samples have been estimated from DSC traces and found that the Tg increases with increasing P2O5 content. Both the IR and Raman studies have been showed that the present glass system consists of [TeO3], [TeO4], [PO3] and [PO4] units. The spin-Hamiltonian parameters such as g∥, g⊥, and A∥ have been determined from EPR spectra and it was found that the Cu2+ ion is present in tetragonal distorted octahedral site with [Formula: see text] as the ground state. Bonding parameters and bonding symmetry of Cu2+ ions have been calculated by correlating EPR and optical data and were found to be composition dependent.

  16. Strongly enhanced vortex pinning from 4 to 77 K in magnetic fields up to 31 T in 15 mol.% Zr-added (Gd, Y)-Ba-Cu-O superconducting tapes

    SciTech Connect

    Xu, A; Delgado, L; Khatri, N; Liu, Y; Selvamanickam, V; Abraimov, D; Jaroszynski, J; Kametani, F; Larbalestier, DC

    2014-04-01

    Applications of REBCO coated conductors are now being developed for a very wide range of temperatures and magnetic fields and it is not yet clear whether vortex pinning strategies aimed for high temperature, low field operation are equally valid at lower temperatures and higher fields. A detailed characterization of the superconducting properties of a 15 mol.% Zr-added REBCO thin film made by metal organic chemical vapor deposition, from 4.2 to 77 K under magnetic fields up to 31 T is presented in this article. Even at a such high level of Zr addition, T-c depression has been avoided (T-c = 91 K), while at the same time an exceptionally high irreversibility field H-irr approximate to 14.8 T at 77 K and a remarkably high vortex pinning force density F-p approximate to 1.7 TN/m(3) at 4.2 K have been achieved. We ascribe the excellent pinning performance at high temperatures to the high density (equivalent vortex matching field similar to 7 T) of self-assembled BZO nanorods, while the low temperature pinning force is enhanced by large additional pinning which we ascribe to strain-induced point defects induced in the REBCO matrix by the BZO nanorods. Our results suggest even more room for further performance enhancement of commercial REBCO coated conductors and point the way to REBCO coil applications at liquid nitrogen temperatures since the critical current density J(c)(H//c) characteristic at 77 K are now almost identical to those of fully optimized Nb-Ti at 4 K. (C) 2014 Author(s).

  17. Crystal structure of 5-amino-5'-chloro-6-(4-chloro-benzo-yl)-8-nitro-2,3-di-hydro-1H-spiro-[imidazo[1,2-a]pyridine-7,3'-indolin]-2'-one including an unknown solvent mol-ecule.

    PubMed

    Nagalakshmi, R A; Suresh, J; Sivakumar, S; Kumar, R Ranjith; Lakshman, P L Nilantha

    2014-09-01

    The asymmetric unit of the title compound, C21H15Cl2N5O4, contains two independent mol-ecules (A and B) having similar conformations. The amine (NH2) group forms an intra-molecular hydrogen bond with the benzoyl group, giving an S(6) ring motif in both mol-ecules. The central six-membered rings adopt sofa conformations and the imidazole rings are planar (r.m.s deviations = 0.0150 and 0.0166 Å). The pyridine and imidazole rings are inclined to one another by 3.54 (1) and 3.03 (1)° in mol-ecules A and B, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along the a axis which enclose R 2 (2)(16) ring motifs. The rings are linked by weak N-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions forming sheets lying parallel to (001). A region of disordered electron density, most probably disordered solvent mol-ecules, occupying voids of ca 753 Å(3) for an electron count of 260, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. PMID:25309286

  18. Diagnostic moléculaire d'helicobacter pylori par PCR chez les patients en consultation gastroentérologique au Centre Médical Saint Camille de Ouagadougou

    PubMed Central

    Werme, Karidia; Bisseye, Cyrille; Ouedraogo, Issiaka; Yonli, Albert Théophane; Ouermi, Djénèba; Djigma, Florencia; Moret, Rémy; Gnoula, Charlemagne; Nikiema, Jean-Baptiste; Simpore, Jacques

    2015-01-01

    Introduction L'infection par Helicobacter pylori constitue un problème de santé publique notamment dans les pays en développement. Elle entraine une gastrite pouvant évoluer vers des formes sévères d'ulcération et de transformation maligne. La présenté étude avait pour objectif de diagnostiquer H. pylori par des techniques sérologique et moléculaire au Burkina Faso. Méthodes L’étude prospective a été conduite de mars à juin 2012 sur 70 patients venus en consultation dans le service de gastroentérologie au Centre Médical Saint Camille. Le diagnostic de H. pylori a été réalisé par le test ELISA Immunocomb (ORGENICS Ltd, Yavne, Israël) et la PCR sur des biopsies gastriques prélevées sur les patients. Résultats Les pathologies gastroduodénales étaient plus fréquentes chez les patients de plus de 45 ans. Les prévalences de H. pylori étaient respectivement de 88,57% et de 91,43% par sérologie Immunocomb et par PCR. La différence entre les deux techniques n’était pas significative (P = 0,573). La performance de la PCR a été comparée à celle de la technique Immunocomb. Les résultats montrent une sensibilité et une spécificité de 92,2% et 50,0% pour la technique Immunocomb. Conclusion Le diagnostic de H. pylori par PCR est plus spécifique que le test sérologique Immunocomb et devrait être introduit dans le diagnostic de routine de cette bactérie pathogène au Burkina Faso. PMID:26327960

  19. Influence of post-grown Li-rich and Li-poor vapor transport equilibration on composition, OH- absorption and optical-damage threshold of Mg (5 mol%) : LiNbO3 crystals

    NASA Astrophysics Data System (ADS)

    Zhang, De-Long; Wang, Zhen; Hua, Ping-Rang; Pun, Edwin Yue-Bun

    2010-09-01

    Li-rich (Li-poor) vapor transport equilibration (VTE) treatments on a number of Z-cut 0.47 mm thick congruent MgO (5 mol% in melt) : LiNbO3 crystals were carried out at 1100°C over different durations ranging in 1-172 (40-395) h. Neutron activation analysis shows that neither Li-rich nor Li-poor VTE-induced Mg and Nb loss from the crystal occurred. The Li2O content in the crystal was measured as a function of VTE duration by the gravimetric method. The Li-rich/Li-poor VTE effects on OH- absorption were studied in comparison with the as-grown crystal. The study shows that the Li-rich VTE results in OH- absorption band annihilation. After further oxidation treatment the band reemerges and peaks at the same wavenumber as that of the as-grown crystal (˜3535.6 cm-1), showing that the MgO concentration in the Li-rich VTE crystal is still above the optical-damage threshold. The Li-poor VTE causes OH- band shift to 3486.3-3491.6 cm-1, indicating that the MgO concentration in all Li-poor VTE crystals is all below the optical-damage threshold. Further successive Li-rich VTE and oxidation treatments on the Li-poor VTE-treated crystal lead the band to shift back to 3535.6 cm-1, showing that the post Li-rich VTE brought the Li-poor VTE-treated crystal above the optical-damage threshold again. It is found that the peaking position, band width, peaking absorption and band area of the absorption at ˜3486 cm-1 all increase monotonously with the decrease of the Li2O content arising from prolonged Li-poor VTE, and quantitative relationships to the Li2O content are established for the latter two parameters. The VTE effects on the OH- absorption are conducted with the VTE-induced OH- content alteration and charge redistribution.

  20. Ternary solution mutual diffusion coefficients and densities of aqueous mixtures of NaCl and Na{sub 2}SO{sub 4} at 298.15 K for six different solute fractions at a total molarity of 1.000 mol/dm{sup 3}

    SciTech Connect

    Albright, J.G.; Gillespie, S.M.; Rard, J.A.; Miller, D.G.

    1998-07-01

    Isothermal mutual diffusion coefficients (interdiffusion coefficients) were measured for ternary aqueous mixtures of NaCl and Na{sub 2}SO{sub 4} at a constant total molarity of 1.000 mol/dm{sup 3} and 298.15 K. Measurements were performed using Rayleigh interferometry with computerized data acquisition at NaCl molarity fractions of z{sub 1} = 1, 0.90, 0.75, 0.50, 0.25, and 0. Densities of the solutions were measured with a vibrating tube densimeter. At all ternary solution compositions, one cross-term diffusion coefficient has negative values whereas the other has positive values. These measurements supplement earlier results at 0.500 mol/dm{sup 3}. Both main-term diffusion coefficients are significantly smaller at 1.000 mol/dm{sup 3} than at 0.500 mol/dm{sup 3} at any fixed value of z{sub 1}, whereas both cross-term coefficients are shifted in a positive direction. Trace diffusion coefficients D{sup *}(Cl{sup {minus}}) and D{sup *}(SO{sub 4}{sup 2{minus}}) were extrapolated from these results for the Cl{sup {minus}}(aq) ion in 1.0 mol/dm{sup 3} Na{sub 2}SO{sub 4}(aq) and for the SO{sub 4}{sup 2{minus}} (aq) ion in 1.0 mol/dm{sup 3} NaCl(aq). Values of D{sup *}(Cl{sup {minus}}) in Na{sub 2}SO{sub 4}(aq) and in NaCl(aq) were found to be essentially identical, as were D{sup *}(SO{sub 4}{sup 2{minus}}) in these same two electrolytes, provided the comparisons were made at the same volumetric ionic strengths.

  1. Coordination of bis­(pyrazol-1-yl)amine to palladium(II): influence of the co-ligands and counter-ions on the mol­ecular and crystal structures1

    PubMed Central

    Mendoza, María de los Angeles; Bernès, Sylvain; Mendoza-Díaz, Guillermo

    2015-01-01

    The structures of a series of complexes with general formula n[Pd(pza)X]Y·mH2O (n = 1, 2; X = Cl, Br, I, N3, NCS; Y = NO3, I, N3, [Pd(SCN)4]; m = 0, 0.5, 1) have been determined, where pza is the tridentate ligand bis­[2-(3,5-di­methyl­pyrazol-1-yl)eth­yl]amine, C14H23N5. In all complexes, {bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}chlorido­palladium nitrate, [Pd(pza)Cl]NO3, (1), {bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}bromido­palladium nitrate, [Pd(pza)Br]NO3, (2), {bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}iodido­palladium iodide hemihydrate, [Pd(pza)I]I·0.5H2O, (3), azido{bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}palladium azide monohydrate, [Pd(pza)N3]N3·H2O, (4), and bis­[{bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}(thio­cyanato-κN)palladium] tetra­kis­(thio­cyanato-κS)palladate, [Pd(pza)NCS]2[Pd(SCN)4], (5), the [Pd(pza)X]+ complex cation displays a square-planar coordination geometry, and the pza ligand is twisted, approximating twofold rotation symmetry. Although the pza ligand is found with the same conformation along the series, the dihedral angle between pyrazole rings depends on the co-ligand X. This angle span the range 79.0 (3)–88.6 (1)° for the studied complexes. In (3), two complex cations, two I− anions and one water mol­ecule of crystallization are present in the asymmetric unit. In (5), the central amine group of pza is disordered over two positions [occupancy ratio 0.770 (18):0.230 (18)]. The complex [Pd(SCN)4]2− anion of this compound exhibits inversion symmetry and shows the Pd2+ transition metal cation likewise in a square-planar coordination environment. Compound (5) is also a rare occurrence of a non-polymeric compound in which the pseudohalide ligand NCS− behaves both as thio­cyanate and iso­thio­cyanate, i.e. is coordinating either through the N atom (in the cation) or the S atom (in the anion). PMID

  2. Alum-type adjuvant effect of non-haemolytic saponins purified from Ilex and Passiflora spp.

    PubMed

    Silveira, F; Rossi, S; Fernández, C; Gosmann, G; Schenkel, E; Ferreira, F

    2011-12-01

    Five saponins purified from the leaves of three Ilex species (saponins 1 and 2 from I. dumosa; saponin 3 from I. argentina; saponin 4 from I. paraguariensis) and from Passiflora alata (saponin 5) were evaluated for their in vitro haemolytic activity and in vivo immunostimulatory ability in a mouse model using tetanus toxoid (TT) as a model antigen. The assayed saponins showed very weak or no haemolytic activity over the tested concentration range. Mice were immunized twice with TT formulated with pure saponins 1-5, or with a mixture of saponins from Quillaja saponaria, aluminum hydroxide gel or saline, which were used as controls. The elicited humoral response was evaluated by means of the time course of specific serum antibody levels up to day 131 post-priming (total IgG and isotypes); the cellular response was tested through a delayed-type hypersensitivity (DTH) assay. The assayed saponins, in particular saponins 3 and 5, showed an adjuvant effect similar to that of alum for all tested parameters. The immunostimulating potential of these compounds deserves further investigation, especially taking into account that some Ilex spp. and Passiflora alata are native crops of widespread use and economical importance in Latin America. PMID:21480409

  3. In vitro efficacies of oils, silicas and plant preparations against the poultry red mite Dermanyssus gallinae.

    PubMed

    Maurer, Veronika; Perler, Erika; Heckendorn, Felix

    2009-06-01

    The aim of this study was to test the effectiveness of physically acting substances (oils and silicas) and plant preparations for the control of the poultry red mite Dermanyssus gallinae (De Geer 1778). Reproduction and survival of fed D. gallinae females were evaluated in vitro for a total of 168 h using the "area under the survival curve" (AUC) to compare survival of the mites between treatments. Four oils (two plant oils, one petroleum spray oil and diesel), one soap, three silicas (one synthetic amorphous silica, one diatomaceous earth (DE) and one DE with 2% pyrethrum extract) and seven plant preparations (derived from Chrysanthemum cineariaefolium, Allium sativum, Tanacetum vulgare, Yucca schidigera, Quillaja saponaria, Dryopteris filix-mas, and Thuja occidentalis) were tested at various concentrations. All the oils, diesel and soap significantly reduced D. gallinae survival. All silicas tested inhibited reproduction. DE significantly reduced mite survival, but amorphous silica was less effective in vitro. Except for pure A. sativum juice and the highest concentration of C. cineariaefolium extract, the plant preparations tested resulted in statistically insignificant control of D. gallinae.

  4. Differences in the in vitro susceptibility of mono-eukaryotic cultures of Histomonas meleagridis, Tetratrichomonas gallinarum and Blastocystis sp. to natural organic compounds.

    PubMed

    Grabensteiner, Elvira; Arshad, Najma; Hess, Michael

    2007-06-01

    Currently, all pharmaceuticals for the treatment or prophylaxis of blackhead disease (histomonosis) caused by the flagellate Histomonas meleagridis are banned from the market. Consequently, great interest exists on the finding of alternative drugs for the abatement of histomonosis. In this study, carvacrol, Cassia oil, an essential oil (EO) mixture containing thyme and rosemary EO and a Quillaja saponaria saponin were examined using in vitro assays for antiprotozoal and antibacterial activity testing established against cloned xenic cultures of different isolates of Histomonas meleagridis, Tetratrichomonas gallinarum and Blastocystis sp. Whereas similar minimal lethal concentrations (MLCs) of five Histomonas isolates were obtained for both carvacrol and the EO mixture as well as for the saponin, significantly different MLCs were observed for them with Cassia oil, ranging from 0.25 up to 0.50 microl/ml. Testing the Blastocystis isolates, different MLCs were obtained for all substances, whereas the Tetratrichomonas gallinarum isolates showed identical susceptibilities. The effects are independent of the bacteria, underlining the need of well-defined protozoan cultures for these investigations.

  5. Alum-type adjuvant effect of non-haemolytic saponins purified from Ilex and Passiflora spp.

    PubMed

    Silveira, F; Rossi, S; Fernández, C; Gosmann, G; Schenkel, E; Ferreira, F

    2011-12-01

    Five saponins purified from the leaves of three Ilex species (saponins 1 and 2 from I. dumosa; saponin 3 from I. argentina; saponin 4 from I. paraguariensis) and from Passiflora alata (saponin 5) were evaluated for their in vitro haemolytic activity and in vivo immunostimulatory ability in a mouse model using tetanus toxoid (TT) as a model antigen. The assayed saponins showed very weak or no haemolytic activity over the tested concentration range. Mice were immunized twice with TT formulated with pure saponins 1-5, or with a mixture of saponins from Quillaja saponaria, aluminum hydroxide gel or saline, which were used as controls. The elicited humoral response was evaluated by means of the time course of specific serum antibody levels up to day 131 post-priming (total IgG and isotypes); the cellular response was tested through a delayed-type hypersensitivity (DTH) assay. The assayed saponins, in particular saponins 3 and 5, showed an adjuvant effect similar to that of alum for all tested parameters. The immunostimulating potential of these compounds deserves further investigation, especially taking into account that some Ilex spp. and Passiflora alata are native crops of widespread use and economical importance in Latin America.

  6. A trypsin inhibitor from Sapindus saponaria L. seeds: purification, characterization, and activity towards pest insect digestive enzyme.

    PubMed

    Macedo, Maria Lígia R; Diz Filho, Eduardo B S; Freire, Mariadas Graças M; Oliva, Maria Luiza V; Sumikawa, Joana T; Toyama, Marcos H; Marangoni, Sérgio

    2011-01-01

    The present paper describes the purification, characterization and determination of the partial primary structure of the first trypsin inhibitor isolated from the family Sapindaceae. A highly stable, potent trypsin inhibitor (SSTI) was purified to homogeneity. SDS-PAGE analysis revealed that the protein consists of a two-polypeptide chain with molecular masses of approximately 15 and 3 kDa. The purified inhibitor inhibited bovine trypsin at a 1:1 M ratio. Kinetic analysis revealed that the protein is a competitive inhibitor with an equilibrium dissociation constant of 10⁻⁹ M for trypsin. The partial NH₂- terminal sequence of 36 amino acids in SSTI indicates homology with other members of the trypsin-inhibitor family from different sources. This inhibitor is highly stable in the presence of denaturing agents. SSTI showed significant inhibitory activity against trypsin-like proteases present in the larval midgut on Anagasta kuehniella, Corcyra cephalonica, Diatreae saccharalis and Anticarsia gemmatalis.

  7. Critical evaluation of the thermodynamic properties of aqueous calcium chloride. 1: Osmotic and activity coefficients of 0--10.77 mol/kg aqueous calcium chloride solutions at 298.15 K and correlation with extended Pitzer ion-interaction models

    SciTech Connect

    Rard, J.A.; Clegg, S.L.

    1997-09-01

    Isopiestic vapor-pressure measurements were performed at 298.15 K for CaCl{sub 2}(aq) solutions at 66 molalities from (4.3235 to 10.253) mol/kg, using H{sub 2}SO{sub 4}(aq) as the reference standard, with emphasis given to the accurate characterization of the osmotic coefficients near and above saturation. Published isopiestic molalities, direct vapor pressures, and emf results for CaCl{sub 2}(aq) have been critically reevaluated and recalculated in an internally consistent manner. This critically-assessed database was used to evaluate the parameters of Pitzer`s equations and various extended forms at 298.15 K and 0.1 MPa. Neither the standard equations nor empirically extended versions were able to represent the thermodynamic results over more than part of the molality range without large cyclic systematic deviations. It was possible, however, to obtain essentially quantitative agreement between experiment and model over the full molality range if (1) the presence of CaCl{sup +}(aq) ion pairs was included explicitly and (2) higher-order virial terms were included. One such quantitative model is presented here in detail. Without these higher-order virial terms the same model is able to represent the {phi}(CaCl{sub 2}) fairly well only to about 8 mol/kg. The osmotic coefficient of CaCl{sub 2}(aq) goes through a minimum around 0.11 mol/kg, which is followed by a regular increase with molality to a broad maximum in the supersaturated molality region where {phi}(CaCl{sub 2}) is nearly constant at 3.169--3.173 from about (8.5 to 9.5) mol/kg. It then decreases slightly by about 0.3% at higher molalities.

  8. Ionic molal conductivities, activity coefficients, and dissociation constants of HAsO42 − and H2AsO4− from 5 to 90 °C and ionic strengths from 0.001 up to 3 mol kg− 1 and applications in natural systems

    USGS Publications Warehouse

    Zhu, Xiangyu; Nordstrom, D Kirk; McCleskey, R. Blaine; Wang, Rucheng

    2016-01-01

    Arsenic is known to be one of the most toxic inorganic elements, causing worldwide environmental contamination. However, many fundamental properties related to aqueous arsenic species are not well known which will inhibit our ability to understand the geochemical behavior of arsenic (e.g. speciation, transport, and solubility). Here, the electrical conductivity of Na2HAsO4 solutions has been measured over the concentration range of 0.001–1 mol kg− 1 and the temperature range of 5–90 °C. Ionic strength and temperature-dependent equations were derived for the molal conductivity of HAsO42 −and H2AsO4− aqueous ions. Combined with speciation calculations and the approach used by McCleskey et al. (2012b), these equations can be used to calculate the electrical conductivities of arsenic-rich waters having a large range of effective ionic strengths (0.001–3 mol kg− 1) and temperatures (5–90 °C). Individual ion activity coefficients for HAsO42 − and H2AsO4− in the form of the Hückel equation were also derived using the mean salt method and the mean activity coefficients of K2HAsO4 (0.001–1 mol kg− 1) and KH2AsO4 (0.001–1.3 mol kg− 1). A check on these activity coefficients was made by calculating mean activity coefficients for Na2HAsO4 and NaH2AsO4 solutions and comparing them to measured values. At the same time Na-arsenate complexes were evaluated. The NaH2AsO40 ion pair is negligible in NaH2AsO4 solutions up to 1.3 mol kg− 1. The NaHAsO4− ion pair is important in NaHAsO4 solutions > 0.1 mol kg− 1 and the formation constant of 100.69 was confirmed. The enthalpy, entropy, free energy and heat capacity for the second and third arsenic acid dissociation reactions were calculated from pH measurements. These properties have been incorporated into a widely used geochemical calculation code WATEQ4F and applied to natural arsenic waters. For arsenic spiked water samples from Yellowstone National Park, the mean difference

  9. High Calcium (~80mol%) Late Stage Carbonate in ALH84001

    NASA Astrophysics Data System (ADS)

    Gildea, K. J.; Holland, G.; Lyon, I. C.; Chatzitheodoridis, E.; Burgess, R.

    2006-03-01

    Brief petrological, chemical and textural description of previously undescribed high Ca late stage carbonate in Martian meteorite ALH84001. This carbonate surrounds Mg rich carbonates and rosette fragments.

  10. Mol-Gastronomie Käsefondue: eine kolloidale Schmelze

    NASA Astrophysics Data System (ADS)

    Vilgis, Thomas A.

    2004-11-01

    An Weihnachten oder zum Jahreswechsel kommt gern das Fonduegeschirr zum Einsatz, weil sich damit viele hungrige Gäste unterhaltsam sättigen lassen. Käsefondues sind allerdings eine physikalisch anspruchsvolle Angelegenheit. Die Kunst besteht darin, die viskoelastische Käseschmelze während des Genusses homogen zu halten.

  11. Crystal structure of cis-bis-{4-phenyl-1-[(3R)-1,7,7-tri-methyl-2-oxobi-cyclo-[2.2.1]heptan-3-ylidene]thio-semicarbazidato-κ(3) O,N (1),S}cadmium(II) with an unknown solvent mol-ecule.

    PubMed

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-12-01

    The reaction between the racemic mixture of the camphor-4-phenyl-thio-semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The Cd(II) ion is six-coordinated in a distorted octa-hedral environment by two deprotonated thio-semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol-ecules are connected via pairs of N-H⋯S and C-H⋯S inter-actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol-ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information. PMID:26870441

  12. Crystal structure of cis-bis­{4-phenyl-1-[(3R)-1,7,7-tri­methyl-2-oxobi­cyclo­[2.2.1]heptan-3-ylidene]thio­semicarbazidato-κ3 O,N 1,S}cadmium(II) with an unknown solvent mol­ecule

    PubMed Central

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-01-01

    The reaction between the racemic mixture of the camphor-4-phenyl­thio­semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The CdII ion is six-coordinated in a distorted octa­hedral environment by two deprotonated thio­semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol­ecules are connected via pairs of N—H⋯S and C—H⋯S inter­actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol­ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information. PMID:26870441

  13. Crystal structure of cis-bis-{4-phenyl-1-[(3R)-1,7,7-tri-methyl-2-oxobi-cyclo-[2.2.1]heptan-3-ylidene]thio-semicarbazidato-κ(3) O,N (1),S}cadmium(II) with an unknown solvent mol-ecule.

    PubMed

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-12-01

    The reaction between the racemic mixture of the camphor-4-phenyl-thio-semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The Cd(II) ion is six-coordinated in a distorted octa-hedral environment by two deprotonated thio-semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol-ecules are connected via pairs of N-H⋯S and C-H⋯S inter-actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol-ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information.

  14. Preparation and conductivity measurement of 7-8 mol % YSZ and 12 mol % CSZ for electrolyte SOFC

    NASA Astrophysics Data System (ADS)

    Budiana, B.; Fitriana, F.; Ayu, N.; Suasmoro, S.

    2016-08-01

    The study of 7YSZ (93% ZrO2-7%Y2O3), 8YSZ (92% ZrO2-8%Y2O3), and CSZ (88% ZrO2-12% CaO) as SOFC electrolytes have been carried out successfully. 7YSZ and 8YSZ powders were prepared by solid state reaction method of mixed Y2O3 and ZrO2 followed by calcination at 1350 °C for 1 hour, while CSZ was commercial products. Pellets of 7YSZ, 8YSZ, and CSZ were prepared by 1.2 gr, pressed at 40 MPa and sintered at 1550 °C for 4 hours. Rietveld refinement revealed that 7YSZ comprised 47.27% monoclinic, 52.65% cubic, and 0.008% Y2O3 cubic, while 8YSZ comprised 48.45% monoclinic, 49.32% cubic, 2.23% Y2O3 cubic and CSZ has 88% ZrO2 and 12% CaO. Ionic conductivity and activation energy were obtained from Cole- Cole Plot of impedance, the activation energy of 7YSZ=1.03eV, 8YSZ=0.96eV and CSZ=0.78eV.

  15. Micellar aggregates of saponins from Chenopodium quinoa: characterization by dynamic light scattering and transmission electron microscopy.

    PubMed

    Verza, S G; de Resende, P E; Kaiser, S; Quirici, L; Teixeira, H F; Gosmann, G; Ferreira, F; Ortega, G G

    2012-04-01

    Entire seeds of Chenopodium quinoa Willd are a rich protein source and are also well-known for their high saponin content. Due to their amphiphily quinoa saponins are able to form intricate micellar aggregates in aqueous media. In this paper we study the aggregates formed by self-association of these compounds from two quinoa saponin fractions (FQ70 and FQ90) as well as several distinctive nanostructures obtained after their complexation with different ratios of cholesterol (CHOL) and phosphatidylcholine (PC). The FQ70 and FQ90 fractions were obtained by reversed-phase preparative chromatography. The structural features of their resulting aggregates were determined by Dynamic Light Scattering (DLS) and Transmission Electron Microscopy (TEM). Novel nanosized spherical vesicles formed by self-association with mean diameter about 100-200 nm were observed in FQ70 aqueous solutions whereas worm-like micelles an approximate width of 20 nm were detected in FQ90 aqueous solutions. Under experimental conditions similar to those reported for the preparation of Quillaja saponaria ISCOM matrices, tubular and ring-like micelles arose from FQ70:CHOL:PC and FQ90:CHOL:PC formulations, respectively. However, under these conditions no cage-like ISCOM matrices were observed. The saponin composition of FQ70 and FQ90 seems to determine the nanosized structures viewed by TEM. Phytolaccagenic acid, predominant in FQ70 and FQ90 fractions, is accountable for the formation of the nanosized vesicles and tubular structures observed by TEM in the aqueous solutions of both samples. Conversely, ring-like micelles observed in FQ90:CHOL:PC complexes can be attributed to the presence of less polar saponins present in FQ90, in particular those derived from oleanolic acid.

  16. Mesoporous silica nanoparticles act as a self-adjuvant for ovalbumin model antigen in mice.

    PubMed

    Mahony, Donna; Cavallaro, Antonino S; Stahr, Frances; Mahony, Timothy J; Qiao, Shi Zhang; Mitter, Neena

    2013-09-23

    Immunization to the model protein antigen ovalbumin (OVA) is investigated using MCM-41 mesoporous silica nanoparticles as a novel vaccine delivery vehicle and adjuvant system in mice. The effects of amino surface functionalization and adsorption time on OVA adsorption to nanoparticles are assessed. Amino-functionalized MCM-41 (AM-41) shows an effect on the amount of OVA binding, with 2.5-fold increase in binding capacity (72 mg OVA/g AM-41) compared to nonfunctionalized MCM-41 (29 mg OVA/g MCM-41). Immunization studies in mice with a 10 μg dose of OVA adsorbed to AM-41 elicits both antibody and cell-mediated immune responses following three subcutaneous injections. Immunizations at a lower 2 μg dose of OVA adsorbed to AM-41 particles results in an antibody response but not cell-mediated immunity. The level of antibody responses following immunization with nanoformulations containing either 2 μg or 10 μg of OVA are only slightly lower than that in mice which receive 50 μg OVA adjuvanted with QuilA, a crude mixture of saponins extracted from the bark of the Quillaja saponaria Molina tree. This is a significant result, since it demonstrates that AM-41 nanoparticles are self-adjuvanting and elicit immune responses at reduced antigen doses in vivo compared to a conventional delivery system. Importantly, there are no local or systemic negative effects in animals injected with AM-41. Histopathological studies of a range of tissue organs show no changes in histopathology of the animals receiving nanoparticles over a six week period. These results establish the biocompatible MCM-41 silica nanoparticles as a new method for vaccine delivery which incorporates a self-adjuvant effect. PMID:23625779

  17. In vivo delivery of bovine viral diahorrea virus, E2 protein using hollow mesoporous silica nanoparticles.

    PubMed

    Mahony, D; Cavallaro, A S; Mody, K T; Xiong, L; Mahony, T J; Qiao, S Z; Mitter, N

    2014-06-21

    Our work focuses on the application of mesoporous silica nanoparticles as a combined delivery vehicle and adjuvant for vaccine applications. Here we present results using the viral protein, E2, from bovine viral diarrhoea virus (BVDV). BVDV infection occurs in the target species of cattle and sheep herds worldwide and is therefore of economic importance. E2 is a major immunogenic determinant of BVDV and is an ideal candidate for the development of a subunit based nanovaccine using mesoporous silica nanoparticles. Hollow type mesoporous silica nanoparticles with surface amino functionalisation (termed HMSA) were characterised and assessed for adsorption and desorption of E2. A codon-optimised version of the E2 protein (termed Opti-E2) was produced in Escherichia coli. HMSA (120 nm) had an adsorption capacity of 80 μg Opti-E2 per mg HMSA and once bound E2 did not dissociate from the HMSA. Immunisation studies in mice with a 20 μg dose of E2 adsorbed to 250 μg HMSA was compared to immunisation with Opti-E2 (50 μg) together with the traditional adjuvant Quillaja saponaria Molina tree saponins (QuilA, 10 μg). The humoral responses with the Opti-E2/HMSA nanovaccine although slightly lower than those obtained for the Opti-E2 + QuilA group demonstrated that HMSA particles are an effective adjuvant that stimulated E2-specific antibody responses. Importantly the cell-mediated immune responses were consistently high in all mice immunised with Opti-E2/HMSA nanovaccine formulation. Therefore we have shown the Opti-E2/HMSA nanoformulation acts as an excellent adjuvant that gives both T-helper 1 and T-helper 2 mediated responses in a small animal model. This study has provided proof-of-concept towards the development of an E2 subunit nanoparticle based vaccine. PMID:24811899

  18. Bioactivity of phytochemicals in some lesser-known plants and their effects and potential applications in livestock and aquaculture production systems.

    PubMed

    Makkar, H P S; Francis, G; Becker, K

    2007-10-01

    Livestock and aquaculture production is under political and social pressure, especially in the European Union (EU), to decrease pollution and environmental damage arising due to animal agriculture. The EU has banned the use of antibiotics and other chemicals, which have been shown to be effective in promoting growth and reducing environment pollutants because of the risk caused to humans by chemical residues in food and by antibiotic resistance being passed on to human pathogens. As a result of this, scientists have intensified efforts in exploiting plants, plant extracts or natural plant compounds as potential natural alternatives for enhancing the livestock productivity. This paper discusses work on the effects of various phytochemicals and plant secondary metabolites in ruminant and fish species. The focus is on (i) plants such as Ananas comosus (pine apple), Momordica charantia (bitter gourd) and Azadirachta indica (neem) containing anthelmintic compounds and for their use for controlling internal parasites; (ii) plants containing polyphenols and their applications for protecting proteins from degradation in the rumen, increasing efficiency of microbial protein synthesis in rumen and decreasing methane emission; for using as antioxidants, antibacterial and antihelmintic agents; and for changing meat colour and for increasing n-3 fatty acids and conjugated linoleic acid in meat; (iii) saponin-rich plants such as quillaja, yucca and Sapindus saponaria for increasing the efficiency of rumen fermentation, decreasing methane emission and enhancing growth; for producing desired nutritional attributes such as lowering of cholesterol in monogastric animals; for increasing growth of fish (common carp and Nile tilapia) and for changing male to female ratio in tilapia; and for use as molluscicidal agents; (iv) Moringa oleifera leaves as a source of plant growth factor(s), antioxidants, beta-carotene, vitamin C, and various glucosinolates and their degraded products for

  19. Bioactivity of phytochemicals in some lesser-known plants and their effects and potential applications in livestock and aquaculture production systems.

    PubMed

    Makkar, H P S; Francis, G; Becker, K

    2007-10-01

    Livestock and aquaculture production is under political and social pressure, especially in the European Union (EU), to decrease pollution and environmental damage arising due to animal agriculture. The EU has banned the use of antibiotics and other chemicals, which have been shown to be effective in promoting growth and reducing environment pollutants because of the risk caused to humans by chemical residues in food and by antibiotic resistance being passed on to human pathogens. As a result of this, scientists have intensified efforts in exploiting plants, plant extracts or natural plant compounds as potential natural alternatives for enhancing the livestock productivity. This paper discusses work on the effects of various phytochemicals and plant secondary metabolites in ruminant and fish species. The focus is on (i) plants such as Ananas comosus (pine apple), Momordica charantia (bitter gourd) and Azadirachta indica (neem) containing anthelmintic compounds and for their use for controlling internal parasites; (ii) plants containing polyphenols and their applications for protecting proteins from degradation in the rumen, increasing efficiency of microbial protein synthesis in rumen and decreasing methane emission; for using as antioxidants, antibacterial and antihelmintic agents; and for changing meat colour and for increasing n-3 fatty acids and conjugated linoleic acid in meat; (iii) saponin-rich plants such as quillaja, yucca and Sapindus saponaria for increasing the efficiency of rumen fermentation, decreasing methane emission and enhancing growth; for producing desired nutritional attributes such as lowering of cholesterol in monogastric animals; for increasing growth of fish (common carp and Nile tilapia) and for changing male to female ratio in tilapia; and for use as molluscicidal agents; (iv) Moringa oleifera leaves as a source of plant growth factor(s), antioxidants, beta-carotene, vitamin C, and various glucosinolates and their degraded products for

  20. Batch and Continuous Ultrasound Assisted Extraction of Boldo Leaves (Peumus boldus Mol.).

    PubMed

    Petigny, Loïc; Périno-Issartier, Sandrine; Wajsman, Joël; Chemat, Farid

    2013-01-01

    Vegetal extracts are widely used as primary ingredients for various products from creams to perfumes in the pharmaceutical, nutraceutic and cosmetic industries. Having concentrated and active extract is essential, as the process must extract as much soluble material as possible in a minimum time, using the least possible volume of solvent. The boldo leaves extract is of great interest for the industry as it holds a great anti-oxidant activity due to high levels of flavonoids and alkaloids such as boldine. Ultrasound Assisted Extraction (UAE) has been used to improve the efficiency of the plant extraction, reducing extraction time, increasing the concentration of the extract with the same amount of solvent and plant material. After a preliminary study, a response surface method has been used to optimize the extraction of soluble material from the plant. The results provided by the statistical analysis revealed that the optimized conditions were: sonication power 23 W/cm2 for 40 min and a temperature of 36 °C. The optimized parameters of the UAE provide a better extraction compared to a conventional maceration in terms of process time (30 min instead of 120 min), higher yield, more energy saving, cleanliness, safety and product quality. PMID:23481637

  1. Free-radical scavengers and antioxidants from Peumus boldus Mol. ("Boldo").

    PubMed

    Schmeda-Hirschmann, G; Rodriguez, J A; Theoduloz, C; Astudillo, S L; Feresin, G E; Tapia, A

    2003-04-01

    The dry leaves of Peumus boldus (Monimiaceae) are used in infusion or decoction as a digestive and to improve hepatic complains. Preliminary assays showed free-radical scavenging activity in hot water extracts of boldo leaves, measured by the decoloration of a methanolic solution of the 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH). Assay-guided isolation led to the active compounds. Catechin proved to be the main free-radical scavenger of the extracts. Lipid peroxidation in erythrocytes was inhibited by boldo extracts and fractions at 500 microg/ml with higher effect for the ethyl acetate soluble and alkaloid fractions. The IC50 for catechin and boldine in the lipid peroxidation test were 75.6 and 12.5 microg/ml, respectively. On the basis of dry starting material the catechin content in the crude drug was 2.25% while the total alkaloid calculated as boldine was 0.06%. The activity of boldine was six times higher than catechin in the lipid peroxidation assay. However, the mean catechin:total alkaloid content ratio was 37:1. The relative concentration of alkaloids and phenolics in boldo leaves and their activity suggest that free-radical scavenging effect is mainly due to catechin and flavonoids and that antioxidant effect is mainly related with the catechin content The high catechin content of boldo leaves and its bioactivity suggest that quality control of Boldo folium has to combine the analysis of catechin as well as their characteristic aporphine alkaloids. PMID:12747739

  2. Batch and Continuous Ultrasound Assisted Extraction of Boldo Leaves (Peumus boldus Mol.)

    PubMed Central

    Petigny, Loïc; Périno-Issartier, Sandrine; Wajsman, Joël; Chemat, Farid

    2013-01-01

    Vegetal extracts are widely used as primary ingredients for various products from creams to perfumes in the pharmaceutical, nutraceutic and cosmetic industries. Having concentrated and active extract is essential, as the process must extract as much soluble material as possible in a minimum time, using the least possible volume of solvent. The boldo leaves extract is of great interest for the industry as it holds a great anti-oxidant activity due to high levels of flavonoids and alkaloids such as boldine. Ultrasound Assisted Extraction (UAE) has been used to improve the efficiency of the plant extraction, reducing extraction time, increasing the concentration of the extract with the same amount of solvent and plant material. After a preliminary study, a response surface method has been used to optimize the extraction of soluble material from the plant. The results provided by the statistical analysis revealed that the optimized conditions were: sonication power 23 W/cm2 for 40 min and a temperature of 36 °C. The optimized parameters of the UAE provide a better extraction compared to a conventional maceration in terms of process time (30 min instead of 120 min), higher yield, more energy saving, cleanliness, safety and product quality. PMID:23481637

  3. What you need to know to use the ExoMol Line Lists

    NASA Astrophysics Data System (ADS)

    Mckemmish, Laura

    2015-07-01

    Over the past decades transit spectroscopy has become one of the pioneering methods to characterise exoplanetary atmospheres. With the increasing number of observations, and the advent of new ground and spaced based instruments, it is now crucial to find the most optimal and objective methodologies to interpret these data, and understand the information content they convey. This is particularly true for smaller and fainter Earth like type planets, where atmospheric spectroscopy represents a unique way to detect biomarkers such as Ozone or the vegetation's red edge. In this conference we will present a new take on the spectral retrieval of transiting planets, with particular focus on super-Earth and Earth atmospheres, and the potential to detect biological processes. Using TauREx (Waldmann et al. 2015a,b.), a new line-by-line radiative transfer atmospheric retrieval framework for transmission and emission spectroscopy of exoplanetary atmospheres, we investigate the impact of signal to noise, spectral resolution and wavelength coverage on the retrievability of individual model parameters from transit spectra of exoplanets, and put our models to test (Rocchetto et al. 2015). For the first time, we analyse in a systematic way large grids of spectra generated for different observing scenarios. We perform thousands of retrievals aimed to fully map the degeneracies and understand the statistics of current exoplanetary retrieval models, in the limiting signal-to-noise regime of super-Earth and Earth observations. This work allows us to understand the fundamental observational thresholds required to constrain the properties of these foreign worlds, and to identify possible biological signatures.

  4. MolView: a program for analyzing and displaying atomic structures on the Macintosh personal computer.

    PubMed

    Smith, T J

    1995-04-01

    A program is described that allows the user to analyze and display atomic structures on any Macintosh personal computer. The program reads ASCII format structure files including PDB, plot files from the graphics programs O and FRODO, and Cartesian coordinates from ChemDraw 3D. The program has a graphical interface that features floating button palettes for objects and tools. The structures may be displayed using stick, ball-and-stick, space-filling, and ribbon models. Each type of drawing can be colored according to a variety of schemes to accentuate various structural aspects. The figures can be rotated, displayed in stereo, and exported using the Clipboard, PICT files, or Quick-Time movies. The structure can be further analyzed by displaying hydrogen bonds, making Ramachandran plots, labeling atoms, measuring distances, and finding neighboring atoms. By using the Macintosh computer and emphasizing a graphical interface, this program helps to bring structural analysis to students and researchers that may not have access to, or experience with, large graphics workstations. In addition, the object-oriented output PICT images are ideal for creating publication-ready diagrams that can be easily modified or inserted into other documents (e.g., see Refs. 1-3). PMID:7619787

  5. Using the PyMOL Application to Reinforce Visual Understanding of Protein Structure

    ERIC Educational Resources Information Center

    Rigsby, Rachel E.; Parker, Alison B.

    2016-01-01

    Visualization of chemical concepts can be challenging for many students. This is arguably a critical skill for beginning students of biochemistry to develop, since new information is often presented visually in the form of textbook figures. It is recommended that visual literacy be explicitly taught in the classroom rather than assuming that…

  6. ExoMol line lists - XVIII. The high-temperature spectrum of VO

    NASA Astrophysics Data System (ADS)

    McKemmish, Laura K.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-11-01

    An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial ab initio electronic structure calculations and then tuned using available experimental data. Dipole moment curves, used to obtain transition intensities, are computed using high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or minimal-state complete active space for dipole moments). This line list contains over 277 million transitions between almost 640 000 energy levels. It covers the wavelengths longer than 0.29 μm and includes all transitions from energy levels within the lowest nine electronic states which have energies less than 20 000 cm-1 to upper states within the lowest 13 electronic states which have energies below 50 000 cm-1. The line lists give significantly increased absorption at infrared wavelengths compared to currently available VO line lists. The full line lists is made available in electronic form via the CDS database and at www.exomol.com.

  7. ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

    NASA Astrophysics Data System (ADS)

    Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan; Al-Refaie, Ahmed F.; Clausen, Sønnik; Fateev, Alexander

    2016-11-01

    Sulphur trioxide (SO3) is a trace species in the atmospheres of the Earth and Venus, as well as being an industrial product and an environmental pollutant. A variational line list for 32S16O3, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO3 at wavelengths longwards of 2 μm (ν < 5000 cm-1) for temperatures up to 800 K. Infrared absorption cross-sections recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross-sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.

  8. ExoMol molecular line lists - X. The spectrum of sodium hydride

    NASA Astrophysics Data System (ADS)

    Rivlin, Tom; Lodi, Lorenzo; Yurchenko, Sergei N.; Tennyson, Jonathan; Le Roy, Robert J.

    2015-07-01

    Accurate and complete rotational, rotational-vibrational and rotational-vibrational-electronic line lists are calculated for sodium hydride: both the NaH and NaD isotopologues are considered. These line lists cover all ro-vibrational states of the ground (X 1Σ+) and first excited (A 1Σ+) electronic states. The calculations use available spectroscopically-determined potential energy curves and new high-quality, ab initio dipole moment curves. Partition functions for both isotopologues are calculated and the effect of quasi-bound states is considered. The resulting line lists are suitable for temperatures up to about 7000 K and are designed for studies of exoplanet atmospheres, brown dwarfs and cool stars. In particular, the NaH A - X band is found to show a broad absorption feature at about 385 nm which should provide a signature for the molecule. All partition functions, lines and transitions are available as supplementary information to this article and at www.exomol.com.

  9. ExoMol molecular line lists - XI. The spectrum of nitric acid

    NASA Astrophysics Data System (ADS)

    Pavlyuchko, A. I.; Yurchenko, S. N.; Tennyson, Jonathan

    2015-09-01

    Nitric acid is a possible biomarker in the atmospheres of exoplanets. An accurate line list of rotational and rotational-vibrational transitions is computed for nitric acid (HNO3). This line list covers wavelengths longer than 1.42 μm (0-7000 cm-1) and temperatures up to 500 K. The line list is computed using a hybrid variational - perturbation theory and empirically tuned potential energy and dipole surfaces. It comprises almost seven billion transitions involving rotations up to J = 100. Comparisons with spectra from the HITRAN and Pacific Northwest National Laboratory data bases demonstrate the accuracy of our calculations. Synthetic spectra of water-nitric acid mixtures suggest that nitric acid has features at 7.5 and 11.25 μm that are capable of providing a clear signature for HNO3; the feature at 11.25 μm is particularly promising. Partition functions plus full line lists of transitions are made available in an electronic form as supplementary data to the article and at www.exomol.com.

  10. Seismic Monitoring at the Underground Nuclear Research Laboratory in Mol, Belgium - 12461

    SciTech Connect

    Areias, Lou

    2012-07-01

    Micro-seismic piezoelectric transmitters installed in the Boom Clay at HADES produce predominantly high frequency signals, above 5 kHz, which favour the generation of P waves. However, above 5 kHz shear (S) waves are not detected by the installation. Recent studies at HADES indicate that it is possible to detect S waves with the current setup when applying a low (5 kHz) cut-off filter. The results also show that S waves have frequencies mainly below 1 kHz, while P waves are detectable at all of the eight transmitted frequencies but show optimum resolution in the range of 7 to 23 kHz. Although the system offers great potential for monitoring the evolution of a geological disposal site, further improvements in signal generation and treatment are necessary. One of these includes the design and testing of a new S-wave source at HADES planned in the framework of the EC MoDeRn project (http://www.modern-fp7.eu/). The seismic installation at HADES continues to provide useful information on the changing properties of the Boom Clay in the near and far field around the PRACLAY gallery since its start of operation in 2006. In the future, the system will also monitor the PRACLAY heater experiment that will start in 2012 and go on for 10 years. So far, the results of long term seismic monitoring show that S waves contain frequencies mainly below 1 kHz. The P waves are detectable at all of the eight transmitted frequencies but show optimum resolution in the range of 7 to 23 kHz. To improve the signal-to-noise ratio and detection of S waves at HADES it is, therefore, necessary to apply a strong low-pass filter that matches the S-wave frequency content. Due to the different frequency ranges observed for the P and S waves, it is recommended to treat them separately. The evolution of both P and S wave velocities in the EDZ around the PRACLAY gallery show continued recovery since its construction in 2007. Modelling results of the variation in crack density obtained from the inversion of the modelled P-wave transmission velocities further confirm the recovery of the EDZ and the self-healing properties of the Boom Clay. (authors)

  11. [Storage of cereal bars with mesquite cotyledon (Prosopis chilensis (Mol) Stuntz)].

    PubMed

    Escobar, B; Estévez, A M; Guiñez, M A

    2000-06-01

    The use of walnut or peanut in the elaboration of cereal bars represents a possible risk of undesirable changes during their storage due to their high content of unsaturated fatty acids in the oil; oxidizing of the fatty acids is one of the main causes of deterioration. Development of new snack products implies the use of packages that should protect the food against the damage caused by light and reduce the oxygen concentration of in their interior. The objective of this investigation was to evaluate the physical, chemical and sensory changes in the storage of cereal bars with peanut or walnut and mezquite cotyledon subjected to two thermal treatments, packed in cellophane or milky polypropilene. Four types of bars were elaborated with 6% of mezquite cotyledon, treated by microwaves or toasted, and with 18% of peanut or walnut. The bars were stored for 90 days at room temperature; and each 30 days it was measured moisture content, peroxides index, water activity, sensory quality and acceptability. The peroxides values (4.9-13.8 meq/kg of oil) indicates that the shelf life of the bars in all the studied treatments was 90 days. The packaging materials used allows to maintain in good conditions, for 3 months, the cereals bars of moisture (7.4-11.2%), water activity (0.50-0.65) and sensory acceptability. PMID:11048587

  12. ExoMol line lists XVIII. The high temperature spectrum of VO.

    NASA Astrophysics Data System (ADS)

    McKemmish, Laura K.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-08-01

    An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial ab initio electronic structure calculations and then tuned using available experimental data. Dipole moment curves, used to obtain transition intensities, are computed using high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or minimal-state CAS for dipole moments). This line list contains over 277 million transitions between almost 640,000 energy levels. It covers the wavelengths longer than 0.29 μm and includes all transitions from energy levels within the lowest nine electronic states which have energies less than 20,000 cm-1 to upper states within the lowest 13 electronic states which have energies below 50,000 cm-1. The line lists give significantly increased absorption at infrared wavelengths compared to currently available VO line lists. The full line lists is made available in electronic form via the CDS database and at www.exomol.com.

  13. ExoMol molecular line lists - XIV. The rotation-vibration spectrum of hot SO2

    NASA Astrophysics Data System (ADS)

    Underwood, Daniel S.; Tennyson, Jonathan; Yurchenko, Sergei N.; Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.; Clausen, Sønnik; Fateev, Alexander

    2016-07-01

    Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion 32S16O2 vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The list gives complete coverage up to 8000 cm-1 (wavelengths longer than 1.25 μm) for temperatures below 2000 K. Infrared absorption cross-sections are recorded at 300 and 500 C are used to validated the resulting ExoAmes line list. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.

  14. Exploratory and structural data analysis of a sandy aquifer at Mol/Dessel, Belgium

    NASA Astrophysics Data System (ADS)

    Rogiers, Bart; Mallants, Dirk; Batelaan, Okke; Gedeon, Matej; Huysmans, Marijke; Dassargues, Alain

    2010-05-01

    In the framework of the disposal of short-lived low- and intermediate-level radioactive waste in a near-surface disposal facility in Dessel, Belgium, additional extensive site characterization has been performed in 2008. The gathered data now enclose 388 hydraulic conductivity measurements on samples of 8 cored boreholes. Additionally, secondary information as grain size analysis, resistivity, porosity, etc. was gathered. With this dataset, a small-scale probabilistic approach can be used 1) to validate the current existing deterministic groundwater models based on large-scale average hydraulic conductivity values, and 2) to support design for a monitoring network. In preparation for stochastic realizations of the subsurface, an exploratory and structural data analysis was performed and is presented here. The exploratory data analysis allows definition of hydrogeological units, independent from the existing lithostratigraphy. It also shows the presence of three conductivity classes within a strongly heterogeneous unit. Currently, only vertical structural data analysis is performed based on vertical data profiles. Semi-variograms and cross-variograms are calculated to characterize the spatial variance of the different hydrogeological units. Additional sampling and measurements will be performed in the future to provide information of the horizontal spatial variance. Together with the current results, these will serve as the basis for conditional stochastic simulation of groundwater flow and contaminant transport.

  15. ExoMol line lists - XV. A new hot line list for hydrogen peroxide

    NASA Astrophysics Data System (ADS)

    Al-Refaie, Ahmed F.; Polyansky, Oleg L.; Ovsyannikov, Roman I.; Tennyson, Jonathan; Yurchenko, Sergei N.

    2016-09-01

    A computed line list for hydrogen peroxide, H216O2, applicable to temperatures up to T = 1250 K is presented. A semi-empirical high-accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J = 85. The resulting APTY line list is complete for wavenumbers below 6000 cm-1 (λ < 1.67 μm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base and literature. Our rms with line positions from the literature is 0.152 cm-1 and our absolute intensities agree better than 10 per cent. The full line list is available from the CDS data base as well as at www.exomol.com.

  16. VizieR Online Data Catalog: Properties of SCUBA cores in Perseus mol. cloud (Curtis+, 2010)

    NASA Astrophysics Data System (ADS)

    Curtis, E. I.; Richer, J. S.

    2013-05-01

    We extracted fully calibrated and reduced SCUBA 850um maps across the four regions in Perseus we observed with HARP from the data presented by Hatchell et al. (2005, Cat. J/A+A/440/151), where we refer the reader for details of the observations and processing. In short, the data were taken during 20 nights between 1999 and 2003. (2 data files).

  17. [Storage of cereal bars with mesquite cotyledon (Prosopis chilensis (Mol) Stuntz)].

    PubMed

    Escobar, B; Estévez, A M; Guiñez, M A

    2000-06-01

    The use of walnut or peanut in the elaboration of cereal bars represents a possible risk of undesirable changes during their storage due to their high content of unsaturated fatty acids in the oil; oxidizing of the fatty acids is one of the main causes of deterioration. Development of new snack products implies the use of packages that should protect the food against the damage caused by light and reduce the oxygen concentration of in their interior. The objective of this investigation was to evaluate the physical, chemical and sensory changes in the storage of cereal bars with peanut or walnut and mezquite cotyledon subjected to two thermal treatments, packed in cellophane or milky polypropilene. Four types of bars were elaborated with 6% of mezquite cotyledon, treated by microwaves or toasted, and with 18% of peanut or walnut. The bars were stored for 90 days at room temperature; and each 30 days it was measured moisture content, peroxides index, water activity, sensory quality and acceptability. The peroxides values (4.9-13.8 meq/kg of oil) indicates that the shelf life of the bars in all the studied treatments was 90 days. The packaging materials used allows to maintain in good conditions, for 3 months, the cereals bars of moisture (7.4-11.2%), water activity (0.50-0.65) and sensory acceptability.

  18. Nanostructured crystals of fluorite phases Sr{sub 1−x}R{sub x}F{sub 2+x} (R Are Rare Earth Elements) and their ordering: 10. Ordering under spontaneous crystallization and annealing of Sr{sub 1−x}R{sub x}F{sub 2+x} Alloys (R = Tb-Lu, Y) with 23.8–36.1 mol % RF{sub 3}

    SciTech Connect

    Sulyanova, E. A. Karimov, D. N.; Sulyanov, S. N.; Zhmurova, Z. I.; Golubev, A. M.; Sobolev, B. P.

    2015-01-15

    The products of spontaneous crystallization (at a cooling rate of ∼200 K/min) of Sr{sub 1−x}R{sub x}F{sub 2+x} melts in the homogeneity range of the fluorite phase have been investigated. Thirty-two irrational compositions with 23.8–36.1 mol % RF{sub 3} and eight rational Sr{sub 2}RF{sub 7} compositions are obtained. With respect to the RF{sub 3} content, these compositions form five groups: (1) Sr{sub 0.762}R{sub 0.238}F{sub 2.238} (23.8% RF{sub 3}), (2) Sr{sub 0.744}R{sub 0.256}F{sub 2.256} (25.6%), (3) Sr{sub 0.718}R{sub 0.282}F{sub 2.282} (28.2%), (4) Sr{sub 2}RF{sub 7} (33.3%), and (5) Sr{sub 0.639}R{sub 0.361}F{sub 2.361} (36.1%). R = Tb-Lu, Y for all groups. Quenching melts of group 5 with R = Tb, Dy, and Ho leads to the formation of ordered phases with the trigonal distortion of the rhβ-Na{sub 7}Zr{sub 6}F{sub 31} type, while for melts of group 5 with R = Lu, quenching yields a phase of the trigonal rhα′-Sr{sub 4}Lu{sub 3}F{sub 17} type. In group 5 with R = Y, Er, Tm, or Yb and in groups 1–4 with all REEs, fluorite phases are formed. Annealing at 900 ± 20°C for 96 h with subsequent cooling at a rate of ∼200 K/min expands the variety of ordered phases: a phase with a new r type of orthorhombic distortion is formed in group 1 with R = Lu, in group 2 with R = Tm or Lu, and in group 3 with R = Ho-Lu, Y; a t-Sr{sub 2}RF{sub 7} phase with tetragonal distortion is formed in group 4 with R = Tb-Er, Y; and a phase of trigonal rhα′ type is formed in group 5 with R = Y, Yb, or Lu. A fluorite phase arises in group 1 with R = Tb-Lu, Y as a result of quenching and annealing. The tendency to ordering becomes more pronounced with an increase in the RF{sub 3} content and REE atomic number. The annealing conditions do not provide equilibrium or the completely ordered state of all alloys.

  19. In vivo delivery of bovine viral diahorrea virus, E2 protein using hollow mesoporous silica nanoparticles

    NASA Astrophysics Data System (ADS)

    Mahony, D.; Cavallaro, A. S.; Mody, K. T.; Xiong, L.; Mahony, T. J.; Qiao, S. Z.; Mitter, N.

    2014-05-01

    Our work focuses on the application of mesoporous silica nanoparticles as a combined delivery vehicle and adjuvant for vaccine applications. Here we present results using the viral protein, E2, from bovine viral diarrhoea virus (BVDV). BVDV infection occurs in the target species of cattle and sheep herds worldwide and is therefore of economic importance. E2 is a major immunogenic determinant of BVDV and is an ideal candidate for the development of a subunit based nanovaccine using mesoporous silica nanoparticles. Hollow type mesoporous silica nanoparticles with surface amino functionalisation (termed HMSA) were characterised and assessed for adsorption and desorption of E2. A codon-optimised version of the E2 protein (termed Opti-E2) was produced in Escherichia coli. HMSA (120 nm) had an adsorption capacity of 80 μg Opti-E2 per mg HMSA and once bound E2 did not dissociate from the HMSA. Immunisation studies in mice with a 20 μg dose of E2 adsorbed to 250 μg HMSA was compared to immunisation with Opti-E2 (50 μg) together with the traditional adjuvant Quillaja saponaria Molina tree saponins (QuilA, 10 μg). The humoral responses with the Opti-E2/HMSA nanovaccine although slightly lower than those obtained for the Opti-E2 + QuilA group demonstrated that HMSA particles are an effective adjuvant that stimulated E2-specific antibody responses. Importantly the cell-mediated immune responses were consistently high in all mice immunised with Opti-E2/HMSA nanovaccine formulation. Therefore we have shown the Opti-E2/HMSA nanoformulation acts as an excellent adjuvant that gives both T-helper 1 and T-helper 2 mediated responses in a small animal model. This study has provided proof-of-concept towards the development of an E2 subunit nanoparticle based vaccine.Our work focuses on the application of mesoporous silica nanoparticles as a combined delivery vehicle and adjuvant for vaccine applications. Here we present results using the viral protein, E2, from bovine viral

  20. The Potential of Algarrobo ( Prosopis chilensis (Mol.) Stuntz) for Regeneration of Desertified Soils: Assessing Seed Germination Under Saline Conditions

    NASA Astrophysics Data System (ADS)

    Westphal, Claus; Gachón, Paloma; Bravo, Jaime; Navarrete, Carlos; Salas, Carlos; Ibáñez, Cristian

    2015-07-01

    Due to their multipurpose use, leguminous trees are desirable for the restoration of degraded ecosystems. Our aim was to investigate seed germination of the leguminous tree Prosopis chilensis in response to salinity, one of the major abiotic challenges of desertified soils. Germination percentages of seed from 12 wild P. chilensis populations were studied. Treatments included four aqueous NaCl concentrations (150, 300, 450, and 600 mM). In each population, the highest germination percentage was seen using distilled water (control), followed closely by 150 mM NaCl. At 300 mM NaCl or higher salt concentration, germination was progressively inhibited attaining the lowest value at 450 mM NaCl, while at 600 mM NaCl germination remained reduced but with large variation among group of samples. These results allowed us to allocate the 12 groups from where seeds were collected into three classes. First, the seeds from Huanta-Rivadavia showed the lowest percent germination for each salt condition. The second group was composed of moderately salt-tolerant seeds with 75 % germination at 300 mM NaCl, followed by 50 % germination at 450 mM NaCl and 30 % germination at 600 mM NaCl. The third group from Maitencillo and Rapel areas was the most salt tolerant with an impressive seed germination level of 97 % at 300 mM NaCl, 82 % at 450 mM NaCl, and 42 % at 600 mM NaCl. Our results demonstrate that P. chilensis seeds from these latter localities have an increased germination capability under saline stress, confirming that P. chilensis is an appropriate species to rehabilitate desertified soils.

  1. The Potential of Algarrobo (Prosopis chilensis (Mol.) Stuntz) for Regeneration of Desertified Soils: Assessing Seed Germination Under Saline Conditions.

    PubMed

    Westphal, Claus; Gachón, Paloma; Bravo, Jaime; Navarrete, Carlos; Salas, Carlos; Ibáñez, Cristian

    2015-07-01

    Due to their multipurpose use, leguminous trees are desirable for the restoration of degraded ecosystems. Our aim was to investigate seed germination of the leguminous tree Prosopis chilensis in response to salinity, one of the major abiotic challenges of desertified soils. Germination percentages of seed from 12 wild P. chilensis populations were studied. Treatments included four aqueous NaCl concentrations (150, 300, 450, and 600 mM). In each population, the highest germination percentage was seen using distilled water (control), followed closely by 150 mM NaCl. At 300 mM NaCl or higher salt concentration, germination was progressively inhibited attaining the lowest value at 450 mM NaCl, while at 600 mM NaCl germination remained reduced but with large variation among group of samples. These results allowed us to allocate the 12 groups from where seeds were collected into three classes. First, the seeds from Huanta-Rivadavia showed the lowest percent germination for each salt condition. The second group was composed of moderately salt-tolerant seeds with 75% germination at 300 mM NaCl, followed by 50% germination at 450 mM NaCl and 30% germination at 600 mM NaCl. The third group from Maitencillo and Rapel areas was the most salt tolerant with an impressive seed germination level of 97% at 300 mM NaCl, 82 % at 450 mM NaCl, and 42 % at 600 mM NaCl. Our results demonstrate that P. chilensis seeds from these latter localities have an increased germination capability under saline stress, confirming that P. chilensis is an appropriate species to rehabilitate desertified soils.

  2. VizieR Online Data Catalog: ExoMol line lists for H216O2 (Al-Refaie+, 2016)

    NASA Astrophysics Data System (ADS)

    Al-Refaie, A. F.; Polyansky, O. L.; Tennyson, J.; Yurchenko, S. N.

    2016-06-01

    The data are in two parts. The first, h2o20-85.dat contains a list of 7,560,352 rovibrational states. Each state is labelled with: six normal mode vibrational quantum numbers the torsional symmetry number (tau) and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma and the running number in the same J,Gamma block. In addition there are six local mode vibrational numbers and the largest coefficient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 60 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a-0500.dat file contains all the transitions in the frequency range 500-600cm-1. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. There is a Fortran 90 programme, s_APTY.f90 which may be used to generate synthetic spectra (see s_APTY.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files s*.inp for use with sAPTY.f90 are supplied. (10 data files).

  3. Threshold Photoelectron Photoion Coincidence (TPEPICO) Studies. The Road to ± 0.1 kJ/mol Thermochemistry

    SciTech Connect

    Baer, Tomas

    2013-10-14

    The threshold photoelectron photoion coincidence (TPEPICO) technique is utilized to investigate the dissociation dynamics and thermochemistry of energy selected medium to large organic molecular ions. The reactions include parallel and consecutive steps that are modeled with the statistical theory in order to extract dissociation onsets for multiple dissociation paths. These studies are carried out with the aid of molecular orbital calculations of both ions and the transition states connecting the ion structure to their products. The results of these investigations yield accurate heats of formation of ions, free radicals, and stable molecules. In addition, they provide information about the potential energy surface that governs the dissociation process. Isomerization reactions prior to dissociation are readily inferred from the TPEPICO data.

  4. Long-time aging in 3 mol.% yttria-stabilized tetragonal zirconia polycrystals at human body temperature.

    PubMed

    Keuper, Melanie; Berthold, Christoph; Nickel, Klaus Georg

    2014-02-01

    We present new findings on the low-temperature degradation of yttria-stabilized zirconia at 37°C over several years and at high and low partial pressures of water. With the aid of focused ion beam cross-section confirmation studies we are able to show an extensive linear, continuous degradation without retardation, even at low temperatures and low water pressures. The characteristic layer growth and its inferred rate constant imply a lifetime of tens of years under simple tension and open the possibility of studying the longevity of these ceramics more rigorously. In addition, we show reproducibility complications of accelerated aging tests by the use of different autoclaves and possible implications for standardized procedures.

  5. mtsslSuite: In silico spin labelling, trilateration and distance-constrained rigid body docking in PyMOL

    NASA Astrophysics Data System (ADS)

    Hagelueken, Gregor; Abdullin, Dinar; Ward, Richard; Schiemann, Olav

    2013-10-01

    Nanometer distance measurements based on electron paramagnetic resonance methods in combination with site-directed spin labelling are powerful tools for the structural analysis of macromolecules. The software package mtsslSuite provides scientists with a set of tools for the translation of experimental distance distributions into structural information. The package is based on the previously published mtsslWizard software for in silico spin labelling. The mtsslSuite includes a new version of MtsslWizard that has improved performance and now includes additional types of spin labels. Moreover, it contains applications for the trilateration of paramagnetic centres in biomolecules and for rigid-body docking of subdomains of macromolecular complexes. The mtsslSuite is tested on a number of challenging test cases and its strengths and weaknesses are evaluated.

  6. ExoMol molecular line lists - XVI. The rotation-vibration spectrum of hot H2S

    NASA Astrophysics Data System (ADS)

    Azzam, Ala'a. A. A.; Tennyson, Jonathan; Yurchenko, Sergei N.; Naumenko, Olga V.

    2016-08-01

    This work presents the AYT2 line list: a comprehensive list of 115 million 1H232S vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The line list gives complete coverage up to 11 000 cm-1 (wavelengths longer than 0.91 μm) for temperatures up to 2000 K. Room temperature spectra can be simulated up to 20 000 cm-1 (0.5 μm) but the predictions at visible wavelengths are less reliable. AYT2 is made available in electronic form as supplementary data to this paper at www.exomol.com.

  7. Critical effect of cubic phase on aging in 3mol% yttria-stabilized zirconia ceramics for hip replacement prosthesis.

    PubMed

    Chevalier, Jérôme; Deville, Sylvain; Münch, Etienne; Jullian, Romain; Lair, Frédéric

    2004-11-01

    The isothermal tetragonal-to-monoclinic transformation of 3Y-TZP ceramics sintered at two different temperatures (1450 degrees C and 1550 degrees C) and duration (2 and 5h) is investigated at 134 degrees C in steam. Particular attention is paid to the presence of a cubic phase and its effect on isothermal aging. Sintering at 1550 degrees C can result in a significant amount of large cubic grains in the specimens, that have a detrimental impact on aging resistance, especially for the first stage of the aging process. Cubic grains appear to be enriched in yttrium, which in turn leads to a depletion of yttrium in the neighboring tetragonal grains. These grains will act as nucleation sites for tetragonal-to-monoclinic transformation. Even for specimens sintered at lower temperature, i.e. 1450 degrees C, the presence of a cubic phase is expected from the phase diagram, leading to a significant effect on aging sensitivity.

  8. [Use of algarrobo (Prosopis chilensis (Mol) Stuntz) flour as protein and dietary fiber source in cookies and fried chips manufacture].

    PubMed

    Escobar, Berta; Estévez, Ana María; Fuentes, Carolina; Venegas, Daniela

    2009-06-01

    Limiting amino acids of the protein from chilean "algarrobo" are isoleucine, theronine and methionine/cyteine. Cereals and legume blends allow to improve the amino acid balance, since legume have more lysine, and cereals are richer in sulphur amino acids. Due to the nutritional interest of "algarrobo" cotyledons, the use of "algarrobo cotyledon" flour (ACF) in sweet and salty snack manufacture was evaluated. Cookies and fried salty chips with 0%, 10% and 20% ACF were prepared. Flours were analyzed for color, particle size, moisture, proximate composition, available lysine, and soluble, insoluble and total dietary fiber. Cookies and chips were analyzed for the same characteristics (except for particle size); besides there were determined water activity, weight and size of the units, and also, the caloric value was computed. Sensory quality and acceptance of both products were evaluated. It is noticeable the high amount of protein, lipids, ash, crude fiber (63.6; 10.2; 4.3 and 4.2 g/100 g dmb, respectively), available lysine (62.4 mg/g protein) and total dietary fiber (24.2 g/100 g dmb) of ACF. Both, cookies and chips with ACF, showed a significant increase in the amount of protein, lipids, ash, crude fiber and, available lysine (from 15.5 to 19,3 and from 20.3 a 29.6 mg lisina/g protein, respectively), and total dietary fiber (from 1.39 to 2.80 and from 1.60 a 5.60 g/100 g dmb, respectively). All of the cookies trials were well accepted ("I like it very much"); chips with 10% of AFC showed the highest acceptance ("I like it"). It can be concluded that the use of ACF in cookies and chips manufacture increases the contribution of available lysine; their protein and dietary fiber content, improving the soluble/insoluble fiber ratio, without affect neither their physical nor their sensory acceptance.

  9. Broad Temperature Pinning Study of 15 mol.% Zr-Added (Gd, Y)-Ba-Cu-O MOCVD Coated Conductors

    SciTech Connect

    Xu, AX; Khatri, N; Liu, YH; Majkic, G; Galstyan, E; Selvamanickam, V; Chen, YM; Lei, CH; Abraimov, D; Hu, XB; Jaroszynski, J; Larbalestier, D

    2015-06-01

    BaZrO3 (BZO) nanocolumns have long been shown to be very effective for raising the pinning force F-p of REBa2Cu3Ox (REBCO, where RE = rare earth) films at high temperatures and recently at low temperatures too. We have successfully incorporated a high density of BZO nanorods into metal organic chemical vapor deposited (MOCVD) REBCO coated conductors via Zr addition. We found that, compared to the 7.5% Zr-added coated conductor, dense BZO nanorod arrays in the 15% Zr-added conductor are effective over the whole temperature range from 77 K down to 4.2 K. We attribute the substantially enhanced J(c) at 30 K to the weak uncorrelated pinning as well as the strong correlated pinning. Meanwhile, by tripling the REBCO layer thickness to similar to 2.8 mu m, the engineering critical current density J(e) at 30 K exceeds J(e) of optimized Nb-Ti wires at 4.2 K.

  10. VizieR Online Data Catalog: NIR survey of Spitzer YSOs in Orion Mol. Cloud (Kounkel+, 2016)

    NASA Astrophysics Data System (ADS)

    Kounkel, M.; Megeath, S. T.; Poteet, C. A.; Fischer, W. J.; Hartmann, L.

    2016-06-01

    As part of program GO 11548, 87 orbits of HST observations were successfully executed with the NICMOS camera in 2008 August and September. The remaining protostars in the target catalog were observed in 126 orbits obtained between 2009 August and 2010 December with WFC3. A total of five nights of observations were obtained at the NASA InfraRed Telescope Facility (IRTF) with the NSFCAM2 camera in the L' band, centered at 3.76um. (2 data files).

  11. Comparative study of 2mol% Li- and Mn-substituted lead-free potassium sodium niobate ceramics

    NASA Astrophysics Data System (ADS)

    Dahiya, Asha; Thakur, O. P.; Juneja, J. K.; Singh, Sangeeta; Dipti

    2014-12-01

    The effect of Li and Mn substitution on the dielectric, ferroelectric and piezoelectric properties of lead free K0.5Na0.5NbO3 (KNN) was investigated. Samples were prepared using a conventional solid state reaction method. The sintering temperature for all the samples was 1050°C. The optimum doping concentration for the enhancement of different properties without the introduction of any other co-dopants such as Ti, Sb, and La was investigated. X-ray diffraction analysis confirmed that all the samples crystallize in a single phase perovskite structure. The dielectric properties were investigated as a function of temperature and applied electric field frequency. Compared with Li-substituted KNN (KLNN), Mn-substituted KNN (KMNN) exhibited a higher dielectric constant ɛ max (i.e., 4840) at its critical transition temperature T c (i.e., 421°C) along with a lower value of tangent loss at 10 kHz and greater values of saturation polarisation P s (i.e., 20.14 μC/cm2) and remnant polarisation P r (i.e., 15.48 μC/cm2). The piezoelectric constant ( d 33) of KMNN was 178 pC/N, which is comparable to that of lead-based hard ceramics. The results presented herein suggest that B-site or Mn substitution at the optimum concentration results in good enhancement of different properties required for materials used in memory devices and other applications.

  12. Observation des cycles enzymatiques des ADN topoisomérases par micromanipulation de molécules individuelles

    NASA Astrophysics Data System (ADS)

    Strick, Terence R.; Charvin, Gilles; Dekker, Nynke H.; Allemand, Jean-François; Bensimon, David; Croquette, Vincent

    In this article, we describe single-molecule assays using magnetic traps and we applied these assays to topoisomerase enzymes which unwind and disentangle DNA molecules. First, the elasticity of single DNA molecule is characterized using the magnetic trap. We show that a twisting constraint may be easily applied and that its effect upon DNA may be measured accurately. Then we describe how the topoisomerase activity may be observed at the single-molecule level giving direct access to the important biological parameters of the enzyme such as velocity and processivity. Furthermore, individual cycles of unwinding can be observed in real time. This permits an accurate characterization of the enzyme's biochemical cycle. The data treatment required to identify and analyze individual topoisomerization cycles will be presented in detail. This analysis is applicable to a wide variety of molecular motors. To cite this article: T.R. Strick et al., C. R. Physique 3 (2002) 595-618.

  13. A search for temperature induced time-dependent structural transitions in 10mol%Sc2O3–1mol%CeO2–ZrO2 and 8mol%Y2O3–ZrO2 electrolyte ceramics

    SciTech Connect

    Chen, Yan; Orlovskaya, Nina; Payzant, E. Andrew; Graule, Thomas; Kuebler, Jakob

    2014-11-08

    Both Sc2O3–CeO2-stabilized-ZrO2 (SCSZ) and Y2O3-stabilized-ZrO2 (YSZ) show similar Young's modulus damping at 175–400 °C and 200–400 °C, respectively, by impulse excitation acoustic technique. The phase transition in SCSZ is considered responsible for the damping; however for YSZ, such a phase transition has never been reported. To clarify the relation of damping and structural transition in these two materials, the time-dependent high temperature stabilities are studied by in situ X-ray diffraction, neutron diffraction and Raman scattering during long-term annealing of SCSZ at 350 °C and YSZ at 275 °C. The cubic-to-rhombohedral transition in SCSZ is detected. However, the existence of t' phase in YSZ raw powders is confirmed without significant changes of the cubic structure during isothermal annealing. It is concluded that the phase transition contributes to the Young's modulus damping in SCSZ, while the structural transition is excluded from the reason for damping in YSZ.

  14. A search for temperature induced time-dependent structural transitions in 10mol%Sc2O3–1mol%CeO2–ZrO2 and 8mol%Y2O3–ZrO2 electrolyte ceramics

    DOE PAGES

    Chen, Yan; Orlovskaya, Nina; Payzant, E. Andrew; Graule, Thomas; Kuebler, Jakob

    2014-11-08

    Both Sc2O3–CeO2-stabilized-ZrO2 (SCSZ) and Y2O3-stabilized-ZrO2 (YSZ) show similar Young's modulus damping at 175–400 °C and 200–400 °C, respectively, by impulse excitation acoustic technique. The phase transition in SCSZ is considered responsible for the damping; however for YSZ, such a phase transition has never been reported. To clarify the relation of damping and structural transition in these two materials, the time-dependent high temperature stabilities are studied by in situ X-ray diffraction, neutron diffraction and Raman scattering during long-term annealing of SCSZ at 350 °C and YSZ at 275 °C. The cubic-to-rhombohedral transition in SCSZ is detected. However, the existence of t'more » phase in YSZ raw powders is confirmed without significant changes of the cubic structure during isothermal annealing. It is concluded that the phase transition contributes to the Young's modulus damping in SCSZ, while the structural transition is excluded from the reason for damping in YSZ.« less

  15. Crystal structure of zwitterionic 4-(ammonio-methyl)-benzoate: a simple mol-ecule giving rise to a complex supra-molecular structure.

    PubMed

    Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo

    2014-11-01

    The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio-meth-yl)benzoate zwitterion derived from 4-amino-methyl-benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N-H⋯O hydrogen bonds together with π-π stacking of the benzene rings [centroid-centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure.

  16. Biogenesis and transmembrane orientation of the cellular isoform of the scrapie prion protein [published errratum appears in Mol Cell Biol 1987 May;7(5):2035

    PubMed Central

    Hay, B; Barry, R A; Lieberburg, I; Prusiner, S B; Lingappa, V R

    1987-01-01

    Considerable evidence suggests that the scrapie prion protein (PrP) is a component of the infectious particle. We studied the biogenesis and transmembrane orientation of an integral-membrane form of PrP in a cell-free transcription-linked translation-coupled translocation system programmed with a full-length PrP cDNA cloned behind the SP6 promoter. Translation of SP6 transcripts of the cDNA or of native mRNA from either normal or infected hamster brain in the absence of dog pancreas membranes resulted in the synthesis of a single PrP immunoreactive polypeptide (each polypeptide was the same size; Mr, 28,000), as predicted from the known sequence of the coding region. In the cotranslational presence of membranes, two additional forms were observed. Using peptide antisera specific to sequences from the amino- or the carboxy-terminal domain of PrP together with proteinase K or endoglycosidase H digestion or both, we showed that one of these forms included an integrated and glycosylated form of PrP (Mr = 33,000) which spans the bilayer twice, with domains of both the amino and carboxy termini in the extracytoplasmic space. By these criteria, the other form appeared to be an unglycosylated intermediate of similar transmembrane orientation. The PrP cell-free translation products did not display resistance to proteinase K digestion in the presence of nondenaturing detergents. These results suggest that the PrP cell-free translation products most closely resemble the normal cellular isoform of the protein, since its homolog from infected brain was proteinase K resistant. The implications of these findings for PrP structure and function are discussed. Images PMID:3547085

  17. Structural characterization of two benzene-1,2-di-amine complexes of zinc chloride: a mol-ecular compound and a co-crystal salt.

    PubMed

    Zick, Patricia L; Geiger, David K

    2016-07-01

    The structures of two zinc complexes containing bidentate benzene-1,2-di-amine ligands are reported. (Benzene-1,2-di-amine-κ(2) N,N')di-chloro-idozinc, [ZnCl2(C6H8N2)], (I), displays a distorted tetra-hedral coordination sphere for the metal cation. The di-amine ligand and the Zn atom reside on a crystallographic mirror plane. In the 1:1 co-crystal salt trans-di-aqua-bis-(4,5-di-methyl-benzene-1,2-di-amine-κ(2) N,N')zinc chloride-4,5-di-methyl-benzene-1,2-di-amine (1/1), [Zn(C8H12N2)2(H2O)2]Cl2·2C8H12N2, (II), the zinc(II) complex cation exhibits a tetra-gonally distorted octa-hedral coordination sphere. The Zn atom sits on a crystallographically imposed inversion center and the di-amine ligands are tilted 30.63 (6)° with respect to the ZnN4 plane. Both complexes exhibit extensive hydrogen bonding. In (I), a stacked-sheet extended structure parallel to (101) is observed. In (II), the co-crystallized di-amine is hydrogen-bonded to the complex cation via O-H⋯N and N-H⋯N linkages. These units are in turn linked into planes along (200) by O-H⋯Cl and N-H⋯Cl hydrogen bonds. PMID:27555958

  18. Corrigendum to "Synthesis, structural features, and methyl methacrylate polymerisation of binuclear zinc(II) complexes with tetradentate pyrazolyl ligands" [J. Mol. Struct. 1063 (2014) 70-76

    NASA Astrophysics Data System (ADS)

    Kim, Sunghoon; Kim, Dongil; Lee, Ha-Jin; Lee, Hyosun

    2015-05-01

    The authors regret to inform that 4,4‧-bis-(N,N-di(1H-pyrazolyl-1-methyl)phenyl)methane (L2) and its binuclear 4,4‧-bis-(N,N-di-(1H-pyrazolyl-1-methyl)phenyl)methane(dichloro)Zn(II) complex, namely, [L2Zn2Cl4] in the paper were published as the thesis for the degree of master in the Department of Chemistry at Kyungpook National University in 2003.

  19. Corrigendum to "Stereochemical analysis of menthol and menthylamine isomers using calculated and experimental optical rotation data" [J. Mol. Struct. 1103 (2016) 166-176

    NASA Astrophysics Data System (ADS)

    Reinscheid, F.; Reinscheid, U. M.

    2016-04-01

    The authors regret to inform that a typographical error occurred in the published version of the article. In the last sentence of the abstract and of the conclusion the correct expression with the specific optical rotation should read "-10 < [α] < +10". We would like to apologize for the inconvenience caused.

  20. The hydrolysis and precipitation of Pd(II) in 0.6 mol kg-1 NaCl: A potentiometric, spectrophotometric, and EXAFS study

    SciTech Connect

    Boily, Jean F.; Seward, Terry M.; Charnock, John M.

    2007-10-15

    The hydrolysis of palladium was investigated in 0.6 mol•kg-1 NaCl at 298.2 K. Potentiometric titrations of solutions at various total concentrations of palladium(II) revealed that dilute (millimolar) conditions can be used to monitor the proton release due to hydrolysis reactions up to 2 protons per palladium(II) as long as the equilibration time is kept small. Spectrophotometric titrations were used to corroborate the homogeneous changes in speciation for the PdCl3OH2- species and to extract its correlative molar absorption coefficients in the 210-320 nm range. The molar absorption coefficients are similar to those of PdCl42- but exhibit a broader distribution of excitation energies resulting from the blue shift of the dominant charge transfer bands due to the presence of OH-. The longer-term potentiometric titrations systematically yielded, on the other hand, precipitates which matured over a period of 6 weeks and resulted in a more extensive release of protons to the solution. Precipitation experiments at six different total palladium(II) concentrations in the 3-11 pH range showed the dominant precipitating phase as Pd(OH)1.72Cl0.28. The coordination environment of Pd in this solid was investigated by extended X-ray absorption fine structure spectroscopy (EXAFS) and yielded an average 1.75 O and 0.25 Cl per Pd atoms with a Pd-O distance of 2.0 Å and Pd-Cl of 2.1 Å. Finally, the precipitation experiments showed the final products to be of larger solubility than a literature Pd(OH)2 solubility study in which the KCl media induced a solid phase transformation to Pd(OH)1.72Cl0.28. Polynuclear complexes Pdq(OH)r2q-r with q=r=[3,9] explain the combined precipitation and hydrolysis data and may represent subsets of [Pd(OH)2]n and/or [Pd(OH)1.72Cl0.28]n chains coiled into nanometer-sized spheroids previously described in the literature.

  1. Structural characterization of two benzene-1,2-di­amine complexes of zinc chloride: a mol­ecular compound and a co-crystal salt

    PubMed Central

    Zick, Patricia L.; Geiger, David K.

    2016-01-01

    The structures of two zinc complexes containing bidentate benzene-1,2-di­amine ligands are reported. (Benzene-1,2-di­amine-κ2 N,N′)di­chloro­idozinc, [ZnCl2(C6H8N2)], (I), displays a distorted tetra­hedral coordination sphere for the metal cation. The di­amine ligand and the Zn atom reside on a crystallographic mirror plane. In the 1:1 co-crystal salt trans-di­aqua­bis­(4,5-di­methyl­benzene-1,2-di­amine-κ2 N,N′)zinc chloride–4,5-di­methyl­benzene-1,2-di­amine (1/1), [Zn(C8H12N2)2(H2O)2]Cl2·2C8H12N2, (II), the zinc(II) complex cation exhibits a tetra­gonally distorted octa­hedral coordination sphere. The Zn atom sits on a crystallographically imposed inversion center and the di­amine ligands are tilted 30.63 (6)° with respect to the ZnN4 plane. Both complexes exhibit extensive hydrogen bonding. In (I), a stacked-sheet extended structure parallel to (101) is observed. In (II), the co-crystallized di­amine is hydrogen-bonded to the complex cation via O—H⋯N and N—H⋯N linkages. These units are in turn linked into planes along (200) by O—H⋯Cl and N—H⋯Cl hydrogen bonds. PMID:27555958

  2. Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: a video game-based computer graphic software.

    PubMed

    Pérez, Serge; Tubiana, Thibault; Imberty, Anne; Baaden, Marc

    2015-05-01

    A molecular visualization program tailored to deal with the range of 3D structures of complex carbohydrates and polysaccharides, either alone or in their interactions with other biomacromolecules, has been developed using advanced technologies elaborated by the video games industry. All the specific structural features displayed by the simplest to the most complex carbohydrate molecules have been considered and can be depicted. This concerns the monosaccharide identification and classification, conformations, location in single or multiple branched chains, depiction of secondary structural elements and the essential constituting elements in very complex structures. Particular attention was given to cope with the accepted nomenclature and pictorial representation used in glycoscience. This achievement provides a continuum between the most popular ways to depict the primary structures of complex carbohydrates to visualizing their 3D structures while giving the users many options to select the most appropriate modes of representations including new features such as those provided by the use of textures to depict some molecular properties. These developments are incorporated in a stand-alone viewer capable of displaying molecular structures, biomacromolecule surfaces and complex interactions of biomacromolecules, with powerful, artistic and illustrative rendering methods. They result in an open source software compatible with multiple platforms, i.e., Windows, MacOS and Linux operating systems, web pages, and producing publication-quality figures. The algorithms and visualization enhancements are demonstrated using a variety of carbohydrate molecules, from glycan determinants to glycoproteins and complex protein-carbohydrate interactions, as well as very complex mega-oligosaccharides and bacterial polysaccharides and multi-stranded polysaccharide architectures. PMID:25475093

  3. Engineering microstructure and redox properties in the mixed conductor Ce(0.9)Pr(0.1)O(2-δ) + Co 2 mol%.

    PubMed

    Balaguer, María; Solís, Cecilia; Roitsch, Stefan; Serra, José M

    2014-03-21

    10% Praseodymium doped ceria exhibits a combination of mixed ionic and electronic conductivity, redox catalytic properties and chemical compatibility with water and carbon dioxide at high temperatures. Minor additions of cobalt oxide have been demonstrated to act as a sintering aid as well as an effective promoter of the electronic conduction. However, an excess of sintering temperature causes cobalt aggregation into the grain boundaries as inferred from FE-SEM/EDX and TEM analysis. The redox behaviour of the materials was studied by means of temperature programmed desorption (TPD) and reduction (TPR). This work shows the systematic study of sintering conditions in order to understand the evolution of the material microstructure, grain boundaries and the role of cobalt in this complex system. The final purpose of the work is to improve both electronic and oxygen ion transport properties for their potential application as oxygen-transport membranes and solid oxide fuel cell components. The sample sintered at 1000 °C exhibited the highest total conductivity at high temperatures, which is principally related to the improvement in the electronic conductivity through the grain boundary network. PMID:24141898

  4. [Optimization of a cake formulation with functional characteristics using resistant starch, Sphagnum magellanicum moss and deffated hazel nut flour (Gevuina avellana, Mol)].

    PubMed

    Villarroel, Mario; Reyes, Carla; Hazbun, Julia; Karmelic, Julia

    2007-03-01

    Resistant starch (RS) Hi Maize 260, Sphagnum magellanicum Moss (SM) both natural resources rich in total dietary fiber, and defatted hazel nut flour (DHN) as protein resource were used in the development of a pastry product (queque) with functional characteristics. Taguchi methodology was utilized in the optimization process using the orthogonal array L934 with four control factors: RS, SM. DHN and Master Gluten 4000 (MG), 3 factor levels and 9 experimental trials. The best result of Sensory Quality (SQ) and signal to noise ratio (S/N) was obtained combining the minor levels of the independent variables. Main effect (average effects of factor) analysis and anova analysis showed that SM and DHN were the control factors with a significant influence (p<0.05) on the CS with a relative contribution of 83%. It is important to emphasize the total dietary fiber (8.7%) and protein (7.2%) values, the formers due to the presence of RS and SM. Shelf life study showed that the sensory characteristics flavour, appearance and texture were not affected when samples were stored at refrigerated temperatures but not at 20 degrees C, specifically flavour always kept a good preference during the whole period of time. Samples of optimized cakes showed very good results when they were submitted to hedonic test with 100% of favorable consumer's opinions. PMID:17824200

  5. Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure

    PubMed Central

    Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo

    2014-01-01

    The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N—H⋯O hydrogen bonds together with π–π stacking of the benzene rings [centroid–centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure. PMID:25484753

  6. pH- and mol-ratio dependent formation of zinc(II) coordination polymers with iminodiacetic acid: Synthesis, spectroscopic, crystal structure and thermal studies

    SciTech Connect

    Ni Lubin; Zhang Ronghua; Liu Qiongxin; Xia Wensheng; Wang Hongxin; Zhou Zhaohui

    2009-10-15

    Three novel zinc coordination polymers (NH{sub 4}){sub n}[Zn(Hida)Cl{sub 2}]{sub n} (1), [Zn(ida)(H{sub 2}O){sub 2}]{sub n} (2), [Zn(Hida){sub 2}]{sub n}.4nH{sub 2}O (3) (H{sub 2}ida=iminodiacetic acid) and a monomeric complex [Zn(ida)(phen)(H{sub 2}O)].2H{sub 2}O (4) (phen=1,10-phenanthroline) have been synthesized and characterized by X-ray diffraction methods. 1 and 2 form one-dimensional (1-D) chain structures, whereas 3 exhibits a three-dimensional (3-D) diamondoid framework with an open channel. The mononuclear complex 4 is extended into a 3-D supramolecular architecture through hydrogen bonds and pi-pi stacking. Interestingly, cyclic nonplanar tetrameric water clusters are observed that encapsulated in the 3-D lattice of 4. Based on {sup 1}H and {sup 13}C NMR observations, there is obvious coordination of complex 2 in solution, while 1 and 3 decompose into free iminodiacetate ligand. Monomer [Zn(ida)(H{sub 2}O){sub 3}] (5) is considered as a possible discrete species from 2. These coordination polymers can serve as good molecular precursors for zinc oxide. - Text3: Reaction of zinc salt with iminodiacetic acid afforded three new coordination polymers 1-3 and a monomer 4, which is dependent on pH value and molar ratio of the reactants.

  7. Ouverture mécanique de la molécule d'ADN par micro-manipulation et mesure de force

    NASA Astrophysics Data System (ADS)

    Bockelmann, Ulrich; Essevaz-Roulet, B.; Thomen, Philippe; Heslot, François

    In this paper we summarize part of our work on the mechanical unzipping of DNA. We have prepared molecular constructions which allow us to attach the two complementary strands of one end of a single DNA molecule of the bacteriophage λ separately to a glass microscope slide and a microscopic bead. In a first series of experiments, a soft microneedle acting as a force sensor is attached to the bead and its deflection is measured with an optical microscope. In a second series, we use an optical trapping interferometer to capture the bead and to measure its displacement to nm resolution. The sample is slowly displaced with respect to the force measurement device, leading to a progressive opening of the double helix. The force measured during this mechanical opening shows a characteristic variation which is related to the base pair sequence of the DNA molecule. To cite this article: U. Bockelmann et al., C. R. Physique 3 (2002) 585-594.

  8. Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: a video game-based computer graphic software.

    PubMed

    Pérez, Serge; Tubiana, Thibault; Imberty, Anne; Baaden, Marc

    2015-05-01

    A molecular visualization program tailored to deal with the range of 3D structures of complex carbohydrates and polysaccharides, either alone or in their interactions with other biomacromolecules, has been developed using advanced technologies elaborated by the video games industry. All the specific structural features displayed by the simplest to the most complex carbohydrate molecules have been considered and can be depicted. This concerns the monosaccharide identification and classification, conformations, location in single or multiple branched chains, depiction of secondary structural elements and the essential constituting elements in very complex structures. Particular attention was given to cope with the accepted nomenclature and pictorial representation used in glycoscience. This achievement provides a continuum between the most popular ways to depict the primary structures of complex carbohydrates to visualizing their 3D structures while giving the users many options to select the most appropriate modes of representations including new features such as those provided by the use of textures to depict some molecular properties. These developments are incorporated in a stand-alone viewer capable of displaying molecular structures, biomacromolecule surfaces and complex interactions of biomacromolecules, with powerful, artistic and illustrative rendering methods. They result in an open source software compatible with multiple platforms, i.e., Windows, MacOS and Linux operating systems, web pages, and producing publication-quality figures. The algorithms and visualization enhancements are demonstrated using a variety of carbohydrate molecules, from glycan determinants to glycoproteins and complex protein-carbohydrate interactions, as well as very complex mega-oligosaccharides and bacterial polysaccharides and multi-stranded polysaccharide architectures.

  9. Nouvelles techniques d'imagerie multiphonique : vers une nouvelle génération de marqueurs moléculaires

    NASA Astrophysics Data System (ADS)

    Blanchard-Desce, Mireille

    Novel microscopies based on nonlinear optical (NLO) phenomena such as two-photon excited fluorescence (TPEF) and second-harmonic generation (SHG) have gained overwhelming popularity in the biology community owing to the many advantages they provide in biological imaging. Examples of molecular engineering approaches toward NLO-probes specifically designed for SHG and/or TPEF imaging of lipid membranes and biological cells are given here, providing an illustration of their intriguing potential in the area of real-time, non-damaging imaging of biological structures. Optimized NLO-markers open new routes for improved monitoring and better understanding of fundamental dynamic processes. To cite this article: M. Blanchard-Desce, C. R. Physique 3 (2002) 439-448.

  10. Vibrations et relaxations dans les molécules biologiques. Apports de la diffusion incohérente inélastique de neutrons

    NASA Astrophysics Data System (ADS)

    Zanotti, J.-M.

    2005-11-01

    Le présent document ne se veut pas un article de revue mais plutôt un élément d'initiation à une technique encore marginale en Biologie. Le lecteur est supposé être un non spécialiste de la diffusion de neutrons poursuivant une thématique à connotation biologique ou biophysique mettant en jeu des phénomènes dynamiques. En raison de la forte section de diffusion incohérente de l'atome d'hydrogène et de l'abondance de cet élément dans les protéines, la diffusion incohérente inélastique de neutrons est une technique irremplaçable pour sonder la dynamique interne des macromolécules biologiques. Après un rappel succinct des éléments théoriques de base, nous décrivons le fonctionnement de différents types de spectromètres inélastiques par temps de vol sur source continue ou pulsée et discutons leurs mérites respectifs. Les deux alternatives utilisées pour décrire la dynamique des protéines sont abordées: (i)l'une en termes de physique statistique, issue de la physique des verres, (ii) la seconde est une interprétation mécanistique. Nous montrons dans ce cas, comment mettre à profit les complémentarités de domaines en vecteur de diffusion et de résolution en énergie de différents spectromètres inélastiques de neutrons (temps de vol, backscattering et spin-écho) pour accéder, à l'aide d'un modèle physique simple, à la dynamique des protéines sur une échelle de temps allant d'une fraction de picoseconde à quelques nanosecondes.

  11. Physical Stability, Autoxidation, and Photosensitized Oxidation of ω-3 Oils in Nanoemulsions Prepared with Natural and Synthetic Surfactants.

    PubMed

    Uluata, Sibel; McClements, D Julian; Decker, Eric A

    2015-10-28

    The food industry is interested in the utilization of nanoemulsions stabilized by natural emulsifiers, but little research has been conducted to determine the oxidative stability of such emulsions. In this study, two natural (lecithin and quillaja saponin) and two synthetic (Tween 80 and sodium dodecyl sulfate) surfactants were used to fabricate omega-3 nanoemulsion using high pressure homogenization (microfluidization). Initially, all the nanoemulsions contained small (d from 45 to 89 nm) and anionic (ζ-potential from -8 to -65 mV) lipid droplets (pH 7). The effect of pH, ionic strength, and temperature on the physical stability of the nanoemulsion system was examined. Nanoemulsion stabilized with Tween 80, quillaja saponin, or sodium dodecyl sulfate (SDS) exhibited no major changes in particle size or visible creaming in the pH range of 3 to 8. All nanoemulsions were relatively stable to salt addition (0 to 500 mM NaCl, pH 7.0). Nanoemulsions stabilized with SDS and quillaja saponin were stable to heating (30 to 90 °C). The impact of surfactant type on lipid oxidation was determined in the presence and absence of the singlet oxygen photosensitizers, riboflavin, and rose bengal. Riboflavin and rose bengal accelerated lipid oxidation when compare to samples without photosensitizers. Lipid hydroperoxide formation followed the order Tween 80 > SDS > lecithin > quillaja saponin, and propanal formation followed the order lecithin > Tween 80 > SDS > quillaja saponin at 37 °C for autoxidation. The same order of oxidative stability was observed in the presence of photosensitized oxidation promoted by riboflavin. Quillaja saponin consistently produced the most oxidatively stable emulsions, which could be due to its high free radical scavenging capacity. PMID:26452408

  12. Studies into the Stability of 3-O-Glycosylated and 3,5-O-Diglycosylated Anthocyanins in Differently Purified Liquid and Dried Maqui (Aristotelia chilensis (Mol.) Stuntz) Preparations during Storage and Thermal Treatment.

    PubMed

    Brauch, Johanna E; Kroner, Mareike; Schweiggert, Ralf M; Carle, Reinhold

    2015-10-01

    Anthocyanin stabilities in diluted and differently purified maqui preparations were assessed during storage and thermal treatment at different pH values. By sequentially depleting the matrix, the influence of polar low-molecular-weight matrix constituents and non-anthocyanin phenolics was shown to be negligible. In contrast, pH substantially affected thermal stabilities of differently glycosylated cyanidin and delphinidin derivatives. At pH 3.6, half-lives of 3-O-glycosides were substantially shorter than those of respective 3,5-O-diglycosides. However, at pH 2.2, an inverse stability behavior was observed. Findings were corroborated using isolated pigments. Upon heating, cyanidin derivatives were more stable than their respective delphinidins, but their stability was similar during storage. Anthocyanins in liquid samples were more stable when stored at 4 °C as compared to 20 °C, whereas those in dried powders revealed maximum stability throughout storage. The study contains a detailed discussion and mechanistic hypothesis for the above-mentioned findings, providing insights relevant for food applications of maqui anthocyanins. PMID:26338479

  13. Comment on "Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV-Vis) techniques and quantum chemical calculations" [J. Mol. Struct. 1052 (2013) 38-49

    NASA Astrophysics Data System (ADS)

    Erben, Mauricio F.

    2014-01-01

    The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the conformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.

  14. Corrigendum: The creation, destruction, and transfer of multipole moments in electron- and proton-impact ionization of atoms and ions (2013 J. Phys. B: At. Mol. Opt. Phys. 46 245202)

    DOE PAGES

    Csanak, George; Inal, Mokhtar K; Fontes, Christopher John; Kilcrease, David Parker

    2015-04-15

    The present corrigendum is dedicated to correcting unfortunate errors made in certain equations of our paper [1]. We should first stress the point that those errors have no serious consequences on the main results of the paper and most derived equations remain valid. This is a follow-up to the first corrigendum which was reported in reference [2] to correct errors of a similar nature in another previously reported work [3]. The source of all those errors resides in the treatment of charged-particle scattering and the subtle manipulations made to obtain some of the equations in both references [1, 3]. Allmore » equation numbers cited here correspond to those of [1] unless specified otherwise.« less

  15. Corrigendum: The creation, destruction, and transfer of multipole moments in electron- and proton-impact ionization of atoms and ions (2013 J. Phys. B: At. Mol. Opt. Phys. 46 245202)

    SciTech Connect

    Csanak, George; Inal, Mokhtar K; Fontes, Christopher John; Kilcrease, David Parker

    2015-04-15

    The present corrigendum is dedicated to correcting unfortunate errors made in certain equations of our paper [1]. We should first stress the point that those errors have no serious consequences on the main results of the paper and most derived equations remain valid. This is a follow-up to the first corrigendum which was reported in reference [2] to correct errors of a similar nature in another previously reported work [3]. The source of all those errors resides in the treatment of charged-particle scattering and the subtle manipulations made to obtain some of the equations in both references [1, 3]. All equation numbers cited here correspond to those of [1] unless specified otherwise.

  16. Corrigendum to "Line shape parameters measurement and computations for self-broadened carbon dioxide transitions in the 30012 ← 00001 and 30013 ← 00001 bands, line mixing, and speed dependence" [J. Mol. Spectrosc. 245 (2007) 34-51

    NASA Astrophysics Data System (ADS)

    Predoi-Cross, A.; Unni, A. V.; Liu, W.; Schofield, I.; Holladay, C.; McKellar, A. R. W.; Hurtmans, D.

    2016-04-01

    The authors have been notified that there may be errors in the spectroscopic analysis presented in this published article. While the authors are re-analysing the spectra in a different approach, we would like to ask the readers to ignore the discussion of line parameters other than line positions. We would like to assure the readers that we are preparing follow-up manuscripts where we will compare our new results with those published earlier. These manuscripts will be submitted for publication in the same journal.

  17. Corrigendum to "Natural dye extract of lawsonia inermis seed as photo sensitizer for titanium dioxide based dye sensitized solar cells" [Spectrochim. Acta A Mol. Biomol. Spectrosc. 128 (2014) 420-426

    NASA Astrophysics Data System (ADS)

    Ananth, S.; Vivek, P.; Arumanayagam, T.; Murugakoothan, P.

    2015-05-01

    The authors regret to inform that the following text in page No. 425, "The conventionally prepared TiO2 based DSSC exhibits the observed values of Isc = 1.6 mA cm-2, Voc = 0.48 V and the calculated value of FF is 64.32%. Similarly, for pre dye treated TiO2 based DSSC, the observed values of Isc = 2.99 mA cm-2, Voc = 0.50 V and the calculated value of FF is 66.9%" should be read as, "The conventionally prepared TiO2 based DSSC exhibits the observed values of Isc = 2.99 mA cm-2, Voc = 0.50 V and the calculated value of FF is 66.9%. Similarly, for pre dye treated TiO2 based DSSC, the observed values of Isc = 4.2 mA cm-2, Voc = 0.56 V and the calculated value of FF is 62.5%". Though the text is typed wrongly, the I-V graph, the discussions and our conclusions are as same as that of our published article.

  18. Corrigendum to "The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy" [J. Mol. Struct. 1106 (2016) 373-381

    NASA Astrophysics Data System (ADS)

    Khodov, I. A.; Efimov, S. V.; Kiselev, M. G.; Batista de Carvalho, L. A. E.; Klochkov, V. V.

    2016-06-01

    The original article to which this erratum refers was published in Journal of Molecular Structure, vol. 1106 (2016) [1]. In the original version of this article, Table 1 contained an error in column 10 (interatom distance averaging following the (r6)-algorithm, proton pairs H9-H5 and H7-H9). Analogous mistype was also present in Table 2 in Ref. [2] for distances H7-H9. Values present in Refs. [1,2] were far too small, but they were presented only for the sake of comparison of different averaging methods and did not influence the final conformer distribution. The Table 1 is reproduced below with the error corrected.

  19. Corrigendum to "Direct measurement of additional Ar-H2O vibration-rotation-tunneling bands in the millimeter-submillimeter range" [J. Mol. Spectrosc. 324 (2016) 12-19

    NASA Astrophysics Data System (ADS)

    Zou, Luyao; Widicus Weaver, Susanna L.

    2016-10-01

    Some of the centrifugal distortion constants listed in Table 7 are inconsistent with the values listed in Table 6. The values in Table 6 are the correct values. The corrected version of Table 7 is as follows:

  20. Phase structure and thermal evolution in coatings and powders obtained by sol-gel process: Part I. ZrO{sub 2}{endash}11.3 mol {percent} Y{sub 2}O{sub 3}

    SciTech Connect

    Rivas, P.C.; Caracoche, M.C.; Martinez, J.A.; Rodriguez, A.M.; Caruso, R.; Pellegri, N.; de Sanctis, O.

    1997-02-01

    Yttria-stabilized cubic zirconia powders and coatings produced by the sol-gel method have been investigated by Perturbed Angular Correlation Spectroscopy (PAC). Results indicate that the metastable cubic phase is retained during heating and cooling cycles. The hyperfine interaction that describes this cubic phase, once crystallized, exhibits two components in a constant ratio of 4:1. The components represent different vacancy configurations. For the fast movement of oxygen vacancies starting at 750{degree}C, which is reflected by the damping of the hyperfine pattern, an activation energy of 0.96 eV was determined. {copyright} {ital 1997 Materials Research Society.}

  1. Modélisation théorique des expériences de molécules uniques sur l'ADN et l'ARN : de l'élasticité au dégraffage des bases

    NASA Astrophysics Data System (ADS)

    Cocco, Simona; Marko, John F.; Monasson, Rémi

    We review statistical-mechanical theories of single-molecule micromanipulation experiments on nucleic acids. Firstly, models for describing polymer elasticity are introduced. We then review how these models are used to interpret single-molecule force-extension experiments on single-stranded and double-stranded DNA. Depending on the force and the molecules used, both smooth elastic behavior and abrupt structural transitions are observed. Thirdly, we show how combining the elasticity of two single nucleic acid strands with a description of the base-pairing interactions between them explains much of the phenomenology and kinetics of RNA and DNA 'unzipping' experiments. To cite this article: S. Cocco et al., C. R. Physique 3 (2002) 569-584.

  2. Corrigendum to "Synthesis and spectral characterization of new homologous 1,3,5-triaryl-2-pyrazolines: Influence of alkyloxy chain length on fluorescence" [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 133 (2014) 182-189

    NASA Astrophysics Data System (ADS)

    Abbas, Asghar; Hussain, Safdar; Hafeez, Noureen; Naseer, Muhammad Moazzam

    2015-03-01

    The authors regret to inform that the affiliation of one of the authors, namely, Noureen Hafeez has been written as Department of Forensic Medicine & Toxicology, Rawalpindi Institute of Health Sciences (RIHS), Bahria University, Islamabad, Pakistan in the published article. The correct address is shown above.

  3. Buffer Standards for pH Measurement of N-(2-Hydroxyethyl)piperazine-N’-2-ethanesulfonic Acid (HEPES) for I = 0.16 mol·kg−1 from 5 to 55°C

    PubMed Central

    Roy, Rabindra N.; Roy, Lakshmi N.; Ashkenazi, Shahaf; Wollen, Joshua T.; Dunseth, Craig D.; Fuge, Michael S.; Durden, Jared L.; Roy, Chandra N.; Hughes, Hannah M.; Morris, Brett T.; Cline, Kevin L.

    2009-01-01

    The values of the second dissociation constant, pK2 of N-(2-hydroxyethyl) piperazine-N’-2-ethanesulfonic acid (HEPES) have been reported at 12 temperatures over the temperature range 5 to 55°C, including 37°C. This paper reports the results for the paH of eight isotonic saline buffer solutions with an I = 0.16 mol•kg−1 including compositions: (a) HEPES (0.01 mol•kg−1) + NaHEPES (0.01 mol•kg−1) + NaCl (0.15 mol•kg−1); (b) HEPES (0.02 mol•kg−1) + NaHEPES (0.02 mol•kg−1) + NaCl (0.14 mol•kg−1); (c) HEPES (0.03 mol•kg−1) + NaHEPES (0.03 mol•kg−1) + NaCl (0.13 mol•kg−1); (d) HEPES (0.04 mol•kg−1) + NaHEPES (0.04 mol•kg−1) + NaCl (0.12 mol•kg−1); (e) HEPES (0.05 mol•kg−1) + NaHEPES (0.05 mol•kg−1) + NaCl (0.11 mol•kg−1); (f) HEPES (0.06 mol•kg−1) + NaHEPES (0.06 mol•kg−1) + NaCl (0.10 mol•kg−1); (g) HEPES (0.07 mol•kg−1) + NaHEPES (0.07 mol•kg−1) + NaCl (0.09 mol•kg−1); and (h) HEPES (0.08 mol•kg−1) + NaHEPES (0.08 mol•kg−1) + NaCl (0.08 mol•kg−1). Conventional paH values, for all eight buffer solutions from 5 to 55°C have been calculated. The operational pH values with liquid junction corrections, at 25 and 37°C have been determined based on the NBS/NIST standard between the physiological phosphate standard and four buffer solutions. These are recommended as pH standards for physiological fluids in the range of pH 7.3 to 7.5 at I = 0.16 mol•kg−1. PMID:20161485

  4. Floral Morphology and Development in Quillajaceae and Surianaceae (Fabales), the Species-poor Relatives of Leguminosae and Polygalaceae

    PubMed Central

    Bello, M. A.; Hawkins, J. A.; Rudall, P. J.

    2007-01-01

    Background and Aims Molecular phylogenies have suggested a new circumscription for Fabales to include Leguminosae, Quillajaceae, Surianaceae and Polygalaceae. However, recent attempts to reconstruct the interfamilial relationships of the order have resulted in several alternative hypotheses, including a sister relationship between Quillajaceae and Surianaceae, the two species-poor families of Fabales. Here, floral morphology and ontogeny of these two families are investigated to explore evidence of a potential relationship between them. Floral traits are discussed with respect to early radiation in the order. Method Floral buds of representatives of Quillajaceae and Surianaceae were dissected and observed using light microscopy and scanning electron microscopy. Key Results Quillajaceae and Surianaceae possess some common traits, such as inflorescence morphology and perianth initiation, but development and organization of their reproductive whorls differ. In Quillaja, initiation of the diplostemonous androecium is unidirectional, overlapping with the petal primordia. In contrast, Suriana is obdiplostemonous, and floral organ initiation is simultaneous. Independent initiation of five carpels is common to both Quillaja and Suriana, but subsequent development differs; the antesepalous carpels of Quillaja become fused proximally and exhibit two rows of ovules, and in Suriana the gynoecium is apocarpous, gynobasic, with antepetalous biovulate carpels. Conclusions Differences in the reproductive development and organization of Quillajaceae and Surianaceae cast doubt on their potential sister relationship. Instead, Quillaja resembles Leguminosae in some floral traits, a hypothesis not suggested by molecular-based phylogenies. Despite implicit associations of zygomorphy with species-rich clades and actinomorphy with species-poor families in Fabales, this correlation sometimes fails due to high variation in floral symmetry. Studies considering specific derived clades and

  5. Cross-linking oppositely charged oil-in-water emulsions to enhance heteroaggregate stability.

    PubMed

    Maier, Christiane; Oechsle, Anja M; Weiss, Jochen

    2015-11-01

    The formation and subsequent enzymatic and chemical cross-linking of heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. For this purpose, 10% (w/w) oil-in-water emulsions (d43<1 μm) were prepared at pH 4 using a positively charged emulsifier (Nα-lauroyl-L-arginine ethyl ester (LAE), cold water fish gelatin, or whey protein isolate) or a negatively charged one (sugar beet pectin or Quillaja saponins). The oppositely charged emulsions were then combined at a volume ratio of 1:1 and treated with laccase or glutaraldehyde in order to further stabilize the electrostatically attached aggregates by covalently cross-linking the oppositely charged membranes. Emulsions and heteroaggregates were characterized by their rheological properties, their surface charge, particle size distribution, and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. Prior to cross-linking, the emulsifiers' stabilization mechanism were found to greatly influence the formation of heteroaggregates. Laccase treatment (1.34 mU/mL) increased aggregate expansion by ca. 30% for the combined emulsions stabilized by Quillaja saponins/whey protein isolate, while combined Quillaja saponins/fish gelatin stabilized emulsions remained unaffected. When combined emulsions were treated with 50mM glutaraldehyde, aggregate size significantly increased 2- and 3-fold, respectively. Thus, our study provides novel insights into the enzymatic and chemical cross-linking of heteroaggregates composed of oppositely charged O/W emulsions.

  6. Cross-linking oppositely charged oil-in-water emulsions to enhance heteroaggregate stability.

    PubMed

    Maier, Christiane; Oechsle, Anja M; Weiss, Jochen

    2015-11-01

    The formation and subsequent enzymatic and chemical cross-linking of heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. For this purpose, 10% (w/w) oil-in-water emulsions (d43<1 μm) were prepared at pH 4 using a positively charged emulsifier (Nα-lauroyl-L-arginine ethyl ester (LAE), cold water fish gelatin, or whey protein isolate) or a negatively charged one (sugar beet pectin or Quillaja saponins). The oppositely charged emulsions were then combined at a volume ratio of 1:1 and treated with laccase or glutaraldehyde in order to further stabilize the electrostatically attached aggregates by covalently cross-linking the oppositely charged membranes. Emulsions and heteroaggregates were characterized by their rheological properties, their surface charge, particle size distribution, and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. Prior to cross-linking, the emulsifiers' stabilization mechanism were found to greatly influence the formation of heteroaggregates. Laccase treatment (1.34 mU/mL) increased aggregate expansion by ca. 30% for the combined emulsions stabilized by Quillaja saponins/whey protein isolate, while combined Quillaja saponins/fish gelatin stabilized emulsions remained unaffected. When combined emulsions were treated with 50mM glutaraldehyde, aggregate size significantly increased 2- and 3-fold, respectively. Thus, our study provides novel insights into the enzymatic and chemical cross-linking of heteroaggregates composed of oppositely charged O/W emulsions. PMID:26298085

  7. Letter to the Editor Reply to commentary by G. Sikri and S. Dua on the article "Correlation between single nucleotide polymorphisms in hypoxia-related genes and susceptibility to acute high-altitude pulmonary edema" published in Genetics and Molecular Research 14 (3): 11562-11572 to the letter published in Genet. Mol. Res. 14 (4): 15904-15905.

    PubMed

    Wu, L J

    2016-03-24

    The object in this study was a Han Chinese population in Lhasa, with 3658 m in altitude from Chengdu, which has 505 m in altitude by air. Within 24 to 48 h before the subjects arrived in the plateau, they completed a basic situation questionnaire, under the guidance of medical staff. Within 24 to 48 h after they reached the plateau, the subjects completed an acute plateau disease questionnaire. The diagnostic standard of HAPE and the diagnosis of acute plateau disease were adopted by the Lake Louise diagnostic standards in 1991 and the Chinese Medical Association promulgated the domestic diagnostic criteria on the Third National Plateau Medical Academic Seminar. Other diseases that cause acute symptoms of altitude sickness, such as plateau pulmonary edema, plateau cerebral edema, acute respiratory infections and neurosis, were excluded. According to the Lake Louise standard, questionnaire and symptom score values >3 points were diagnosed as HAPE. According to the national standard, the questionnaire and symptom score values >5 points were diagnosed as HAPE. At the present, morbidity of HAPE remains relatively high in China. The research shows that usually in the case of not taking preventive measures, according to the factors such as altitude, speed, and time of arrival, the incidence of HAPE is 30% to 90%. Epidemiological survey shows that HAPE happens at an altitude of 2500 m above the plateau. And an altitude of 3000 m above the plateau of China is occupied 1/6 of the total land area, the population of permanent residents is more than sixty million. We detected the 200 cases who adapted to plateau and the 106 cases of patients with HAPE susceptibility genes SNP locus, and got the key SNP loci of HAPE susceptibility genes. We maked the corresponding gene chip diagnostic kits.

  8. Estudio de la fotoabsorción y fotoionización de la molécula de alta relevancia atmosférica no a través de los estados Rydberg con la metodología MQDO

    NASA Astrophysics Data System (ADS)

    Bustos, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los procesos de fotoionización son de una importancia fundamental [1] y encuentran aplicación en un gran número de contextos científicos: Astrofísica [2], química de las radiaciones, biología. Los investigadores de dichos campos, necesitan de valores de fiables de secciones eficaces para la fotoionización parcial, la Fotoabsorción, así como para los procesos de fotofragmentación en amplios intervalos espectrales, particularmente en estudios de modelización [3-5]. En este trabajo se ha centrado la atención sobre el oxido nítrico, que se ha considerado apropiado y relevante por varios motivos: por el trascendental papel que representa en la física y química de la alta atmosfera [6], aparte de por estar íntimamente relacionado con los problemas de contaminación. Los procesos de recombinación disociativa [7] del NO, donde los estados Rydberg se encuentran directamente implicados, son relevantes, por ejemplo, en las regiones E y F de la ionosfera [7]. En este trabajo se estudia la fotoionización del NO desde el estado fundamental con la versión molecular del método del orbital de defecto cuántico (MQDO). Para ello se calcula el diferencial de las fuerzas de oscilador parciales que constituyen los canales de fotoionización del NO desde el estado fundamental. La continuidad del diferencial de fuerza de oscilador calculada a través del umbral de fotoionización, esto es, en las regiones del espectro discreta y del continua, se adopta como criterio de calidad la escasez de datos comparativos [8].

  9. Modifications de l'expression des gènes GST-μ et p53 dans des lignées tumorales cellulaires humaines O.R.L. après irradiation gamma : induction, études cellulaires et moléculaires

    NASA Astrophysics Data System (ADS)

    Dubessy, C.; Merlin, J. L.; Marchal, C.

    1998-04-01

    Cell sub-populations surviving to high radiation doses were selected. The KBm survival part was obtained by exposure to a mutagenic agent and irradiation, FaDum results of a progressive irradiation of FaDu. A semi-quantitative RT-PCR analysis revealed a significant overexpression of GST-μ and p53 genes for KBm and FaDum cell lines that remained stable for 18 months. The SF2, α, β, and MID parameters, determined by clonogenic assays, show no modifications of radiosensitivity. The variations of expression observed are not correlated to a radiosensitivity variation. The overexpression of GST-μ and p53 does not seem to be a radiosensitivity marker. Nous avons isolé des sous-populations de 2 lignées cellulaires humaines (KB et FaDu) de carcinomes des voies aéro-digestives supérieures survivant à de fortes doses d'irradiation. La fraction survivante KBm a été obtenu après exposition à un agent mutagène et à une irradiation, FaDum résulte de l'irradiation progressive de FaDu. Une analyse par RT-PCR semi-quantitative nous a permis de mettre en évidence une surexpression significative des gènes GST-μ et p53 pour les souches KBm et FaDum analysées après 18 mois de culture. Les paramètres, α, β, SF2, MID, déterminés par essais clonogéniques, n'indiquent pas de modification de la radiosensibilité. Les variations d'expression observées ne sont donc pas corrélées à une variation de radiosensibilité. La surexpression des gènes GST-μ et p53 ne semble pas constituer un marqueur de radiosensibilité.

  10. Diagnostic moléculaire du Cytomégalovirus (CMV), de l’herpès virus humain de type 6 (HHV6) et d’Epstein-Barr virus (EBV) par PCR en temps réel chez les femmes enceintes VIH séropositives et séronégatives à Ouagadougou, Burkina Faso

    PubMed Central

    Ouedraogo, Alice Rogomenoma; Kabre, Madeleine; Bisseye, Cyrille; Zohoncon, Théodora Mahoukèdè; Asshi, Maleki; Soubeiga, Serge Théophile; Diarra, Birama; Traore, Lassina; Djigma, Florencia Wendkuuni; Ouermi, Djénéba; Pietra, Virginio; Barro, Nicolas; Simpore, Jacques

    2016-01-01

    Introduction Les herpès virus EBV, CMV et HHV-6 sont des virus qui évoluent sous le modèle pandémique et sont responsables d’infections congénitales pouvant provoquer des séquelles graves chez les nouveau-nés. L’objectif de cette étude était de déterminer les prévalences de CMV, EBV et HHV-6 chez les femmes enceintes VIH(+) et VIH(-) à Ouagadougou. Méthodes Dans cette étude 200 échantillons de plasma sanguin de femmes enceintes dont 100 femmes VIH(+) et 100 femmes VIH(-) ont été diagnostiqués par PCR multiplex en temps réel pour les trois infections (EBV, CMV et HHV-6). Résultats Sur l’ensemble des 200 échantillons analysés, 18 (9,0%) étaient positifs à au moins un des trois virus, 12 (6,0%) étaient positifs au EBV, 13 (6,5%) au CMV et 12 (6,0%) positifs au HHV-6. Parmi les 18 cas d’infections, nous avons trouvé 10 cas (55,6%) de coïnfections dont 90,0% (9/10) d’infection multiple EBV/CMV/HHV6 et 10,0% de coinfection EBV/HHV6. Le taux d’infection HHVs était plus élevé chez les femmes VIH(-) que celles VIH(+) (12,0% versus 6,0%). Parmi les VIH(+), la PCR a révélé 7,1% (soit 6/85) d’infection HHVs chez celles qui n’étaient pas sous ARV contre 0% chez celles sous ARV. Conclusion Les herpès virus sont fréquents chez les femmes enceintes au Burkina Faso et pourraient constituer une menace chez ces dernières à cause des complications et des risques d’infection pour le nouveau-né. PMID:27800078

  11. Letter to the Editor Reply to commentary by G. Sikri and S. Dua on the article "Correlation between single nucleotide polymorphisms in hypoxia-related genes and susceptibility to acute high-altitude pulmonary edema" published in Genetics and Molecular Research 14 (3): 11562-11572 to the letter published in Genet. Mol. Res. 14 (4): 15904-15905.

    PubMed

    Wu, L J

    2016-01-01

    The object in this study was a Han Chinese population in Lhasa, with 3658 m in altitude from Chengdu, which has 505 m in altitude by air. Within 24 to 48 h before the subjects arrived in the plateau, they completed a basic situation questionnaire, under the guidance of medical staff. Within 24 to 48 h after they reached the plateau, the subjects completed an acute plateau disease questionnaire. The diagnostic standard of HAPE and the diagnosis of acute plateau disease were adopted by the Lake Louise diagnostic standards in 1991 and the Chinese Medical Association promulgated the domestic diagnostic criteria on the Third National Plateau Medical Academic Seminar. Other diseases that cause acute symptoms of altitude sickness, such as plateau pulmonary edema, plateau cerebral edema, acute respiratory infections and neurosis, were excluded. According to the Lake Louise standard, questionnaire and symptom score values >3 points were diagnosed as HAPE. According to the national standard, the questionnaire and symptom score values >5 points were diagnosed as HAPE. At the present, morbidity of HAPE remains relatively high in China. The research shows that usually in the case of not taking preventive measures, according to the factors such as altitude, speed, and time of arrival, the incidence of HAPE is 30% to 90%. Epidemiological survey shows that HAPE happens at an altitude of 2500 m above the plateau. And an altitude of 3000 m above the plateau of China is occupied 1/6 of the total land area, the population of permanent residents is more than sixty million. We detected the 200 cases who adapted to plateau and the 106 cases of patients with HAPE susceptibility genes SNP locus, and got the key SNP loci of HAPE susceptibility genes. We maked the corresponding gene chip diagnostic kits. PMID:27050977

  12. Corrigendum to "Synthesis, characterization and crystal structure of a 1D thiocyanato bridged [Cu(en)2Zn(NCS)4]ṡH2O. Comparison of the three structures with the same [Cu(en)2Zn(NCS)4] unit - different in structural terms" [J. Mol. Struct. 1083 (2015) 374-380

    NASA Astrophysics Data System (ADS)

    Wrzeszcz, Grzegorz; Muzioł, Tadeusz M.; Tereba, Natalia

    2015-07-01

    The authors regret to inform that in the above article Ref. [7] was cited incorrectly. This reference is crucial in our article and we refer to it as much as 12 times throughout the text, and also in the abstract.

  13. ESR, optical absorption, IR and Raman studies of xTeO{sub 2} + (70 - x)B{sub 2}O{sub 3} + 5TiO{sub 2} + 24R{sub 2}O:1CuO (x = 10, 35 and 60 mol%; R = Li, Na and K) quaternary glass system

    SciTech Connect

    Suresh, S.; Gayathri Pavani, P.; Chandra Mouli, V.

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer Peak of Cu{sup 2+} is found to be maximum at around 794 nm for lithium boro tellurite glasses. Black-Right-Pointing-Pointer Variation in g{sub ||} and A{sub ||} values is due to change in environment of Cu{sup 2+} ion due to the structural change in the glass. Black-Right-Pointing-Pointer BO{sub 3}-BO{sub 4}{sup -} ring structure is interconnected by TeO{sub 3}{sup -} and TeO{sub 4}{sup -} groups, where the BO{sub 4}{sup -} groups are neighbors of TeO{sub 3}{sup -}groups. Black-Right-Pointing-Pointer The structure comprising, isolate a BO{sub 3}{sup -}, B{sub 2}O{sub 5}, BO{sub 4}{sup -}, and metaborates, which enables glass forming for Borate rich glasses. Black-Right-Pointing-Pointer Distorted TeO{sub 4/2} network with BO{sub 3}{sup -}-BO{sub 4}{sup -} ring structure and TeO{sub 3}{sup -} group is enables glass forming for tellurite rich glasses. -- Abstract: xTeO{sub 2} + (70 - x)B{sub 2}O{sub 3} + 5TiO{sub 2} + 24R{sub 2}O:1CuO (x = 10, 35 and 60; R = Li, Na and K) glass system were studied by spectroscopic techniques such as ESR, optical absorption, Raman and IR. From ESR spectra, the spin Hamiltonian parameter values indicate that the ground state of Cu{sup 2+} is d{sub x{sup 2}-y{sup 2}} and the site symmetry around the Cu{sup 2+} ion is tetragonally distorted octahedral coordination. Bonding parameters calculated from optical absorption and ESR data are found to change with alkali oxide and TeO{sub 2} content. Bonding parameters indicate a slight covalency for the in-plane {sigma} bonding as compared to in-plane and out-of-plane {pi} bonds. Both Raman and IR results show that glass network consists of TeO{sub 3}, TeO{sub 4}, BO{sub 3}, BO{sub 4} and RiO{sub 4} group as basic structural groups. BO{sub 3}-BO{sub 4}{sup -} ring structure interconnected by TeO{sub 3}{sup -} and TeO{sub 4}{sup -} groups, where the BO{sub 4}{sup -} groups are neighbors of the TeO{sub 3}{sup -} groups. BO{sub 3} {yields} BO{sub 4} transition is also observed, which correlates with the transition of TeO{sub 4} {yields} TeO{sub 3} via TeO{sub 3+1}.

  14. Corrigendum. Expression and Localization of Luman/CREB3 in Mouse Embryos during the Pre-implantation period--Genet. Mol. Res. 14 (4): 13595-13602. Published online: October 28, 2015 (DOI: 10.4238/2015.October.28.20). Corrected after publication: January 22, 2016 (DOI: 10.4238/gmr.150156091).

    PubMed

    Mahmoud, T N; Lin, P F; Chen, F L; Zhou, J H; Wang, X G; Wang, N; Li, X; Jin, Y P

    2016-01-01

    In regard to the affiliation mistake that was made during our correspondence in our manuscript, we write this letter in order to correct it as per my PhD requirements and this is the Final decision as I have no other option. The correction is only in the affiliation and should be: T.N. Mahmoud(1,2), P.F. Lin(1), F.L. Chen(1), J.H. Zhou(1), X.G. Wang(1), N. Wang(1), X. Li(1) and Y.P. Jin(1). (1)Key Laboratory of Animal Biotechnology of the Ministry of Agriculture, Northwest A&F University, Yangling, Shaanxi, China. (2)Department of Animal Physiology and Biochemistry, Faculty of Veterinary Medicine, Nyala University, Nyala, South Darfur, Sudan.

  15. REMOTE SENSING OF CH4 BY COMBINING LIDAR AND OPTICAL CORRELATION SPECTROSCOPY : FIRST EXPERIMENTAL RESULTS B. Thomas1, A. Miffre1, G. David1, J.P. Cariou2, P. Rairoux1 1Laboratoire de Spectrométrie Ionique et Moléculaire, CNRS, UMR 5579 Université Lyon 1, 10 rue Ada Byron, 69622 Villeurbanne, France, patrick.rairoux@univ-lyon1.fr 2Leosphere France, 14-16 rue Jean Rostand, 91400 Orsay, France, jpcariou@leosphere.fr

    NASA Astrophysics Data System (ADS)

    Thomas, B.; Miffre, A.; David, G.; Cariou, J.; Rairoux, P.

    2012-12-01

    In this contribution, we present a new methodology, called OCS-lidar, to remotely evaluate trace gas concentrations in the atmosphere (B. Thomas et al, 2012), as well as the first methane concentration measurements using this methodology. It is based on combining the Optical Correlation Spectroscopy (OCS) method with laser remote sensing technique (lidar). As displayed on figure 1, an Acoustic Optical Programmable Dispersive Filter is coupled with spectrally broadened femtosecond laser pulses to achieve the optical correlation between the emitted laser pulse and the methane absorption cross-section. In a first time, statistical and systematical errors of the OCS-lidar methodology have been evaluated thanks to a numerical model. The detection noise, interfering trace gases, temperature and pressure variations as well as laser pulse-to-pulse fluctuations have been considered. OCS-lidar simulations for methane concentration measurements have been achieved for background concentration (1.5 to 3 ppm), low (tens of ppm) and high sources (hundreds of ppm). Results show that background measurements are possible in the hour range while sources assessment and localization can be achieved in 10 minutes range up to 3 km range. Then, first methane concentration experimental measurements by using the OCS-lidar methodology will be presented. The laser source is an Oscillator Parametric Amplifier with emitting wavelength from 1.1 to 2 μm with 0.2 mJ at 1 kHz repetition rate. An AOPDF is used to generate correlated and non-correlated (or reference) signal. Experimental results on background methane concentration and on remote point source measurements will be presented, showing the achieved sensitivity and accuracy in both geophysical conditions.igure 1. Scheme of the OCS-Lidar principle. A broadened laser source centered on λ0-wavelength, with power spectral density P0, is used to create spectrally shaped power density P0M1 and P0M2, which are respectively correlated and anti-correlated to the target gas absorption cross-section σ(λ), (M1 and M2 are the wavelength dependent AOPDF-transmissions). In the atmosphere, these two emitted laser pulses, which undergo different absorptions due to the target gas presence, methane in our case, give rise to the output OCS-Lidar signals P1 and P2, after collection by a Lidar receiver and detection on an optical detector D.

  16. [Neutralization of the hemorrhagic effect induced by Bothrops asper (Serpentes: Viperidae) venom with tropical plant extracts].

    PubMed

    Castro, O; Gutiérrez, J M; Barrios, M; Castro, I; Romero, M; Umaña, E

    1999-09-01

    Organic extracts representing 48 species included in 30 families of Costa Rican tropical plants were evaluated for their ability to neutralize hemorrhagic activity induced by the venom of the snake Bothrops asper. A bioassay in mice was used, based on intradermal injection of either venom or venom-extract mixtures followed by the measurement of hemorrhagic areas. Total inhibition of hemorrhage was observed with the ethanolic, ethyl acetate and aqueous extracts of Bursera simaruba, Clusia torresii, C. palmana, Croton draco, Persea americana, Phoebe brenesii, Pimenta dioica, Sapindus saponaria, Smilax cuculmeca and Virola koschnyi. Chemical analysis of these extracts identified catequines, flavones, anthocyanines and condensated tannins, which may be responsible for the inhibitory effect observed, probably owing to the chelation of the zinc required for the catalytic activity of venom's hemorrhagic metalloproteinases.

  17. Metal concentrations in the soils and native plants surrounding the old flotation tailings pond of the copper mining and smelting complex Bor (Serbia).

    PubMed

    Antonijević, M M; Dimitrijević, M D; Milić, S M; Nujkić, M M

    2012-03-01

    In this study concentrations of metals in the native plants and soils surrounding the old flotation tailings pond of the copper mine were determined. It has been established that the soil is heavily contaminated with copper, iron and arsenic, the mean concentrations being 1585.6, 29,462.5 and 171.7 mg kg(-1) respectively. All the plants, except manganese, accumulated metallic elements in concentrations which were either in the range of critical and phytotoxic values (Pb and As) or higher (Zn), and even much higher (Cu and Fe) than these values. Otherwise, the accumulation of Mn, Pb and As was considerably lower than that of Cu, Fe and Zn. In most plants the accumulation of target metals was highest in the root. Several plant species showed high bioaccumulation and translocation factor values, which classify them into species for potential use in phytoextraction. The BCF and TF values determined in Prunus persica were 1.20 and 3.95 for Cu, 1.5 and 6.0 for Zn and 1.96 and 5.44 for Pb. In Saponaria officinalis these values were 2.53 and 1.27 for Zn, and in Juglans regia L. they were 8.76 and 17.75 for Zn. The translocation factor in most plants, for most metals, was higher than one, whereas the highest value was determined in Populus nigra for Zn, amounting to 17.8. Among several tolerant species, the most suitable ones for phytostabilization proved to be Robinia pseudoacacia L. for Zn and Verbascum phlomoides L., Saponaria officinalis and Centaurea jacea L. for Mn, Pb and As.

  18. Influence of encapsulated functional lipids on crystal structure and chemical stability in solid lipid nanoparticles: Towards bioactive-based design of delivery systems.

    PubMed

    Salminen, Hanna; Gömmel, Christina; Leuenberger, Bruno H; Weiss, Jochen

    2016-01-01

    We investigated the influence of physicochemical properties of encapsulated functional lipids--vitamin A, β-carotene and ω-3 fish oil--on the structural arrangement of solid lipid nanoparticles (SLN). The relationship between the crystal structure and chemical stability of the incorporated bioactive lipids was evaluated with different emulsifier compositions of a saponin-rich, food-grade Quillaja extract alone or combined with high-melting or low-melting lecithins. The major factors influencing the structural arrangement and chemical stability of functional lipids in solid lipid dispersions were their solubility in the aqueous phase and their crystallization temperature in relation to that of the carrier lipid. The results showed that the stabilization of the α-subcell crystals in the lattice of the carrier lipid is a key parameter for forming stable solid lipid dispersions. This study contributes to a better understanding of SLN as a function of the bioactive lipid.

  19. Nanoemulsion delivery systems for oil-soluble vitamins: Influence of carrier oil type on lipid digestion and vitamin D3 bioaccessibility.

    PubMed

    Ozturk, Bengu; Argin, Sanem; Ozilgen, Mustafa; McClements, David Julian

    2015-11-15

    The influence of carrier oil type on the bioaccessibility of vitamin D3 encapsulated within oil-in-water nanoemulsions prepared using a natural surfactant (quillaja saponin) was studied using a simulated gastrointestinal tract (GIT) model: mouth; stomach; small intestine. The rate of free fatty acid release during lipid digestion decreased in the following order: medium chain triglycerides (MCT) > corn oil ≈ fish oil > orange oil > mineral oil. Conversely, the measured bioaccessibility of vitamin D3 decreased in the following order: corn oil ≈ fish oil > orange oil > mineral oil > MCT. These results show that carrier oil type has a considerable impact on lipid digestion and vitamin bioaccessibility, which was attributed to differences in the release of bioactives from lipid droplets, and their solubilization in mixed micelles. Nanoemulsions prepared using long chain triglycerides (corn or fish oil) were most effective at increasing vitamin bioaccessibility. PMID:25977056

  20. Nanoemulsion delivery systems for oil-soluble vitamins: Influence of carrier oil type on lipid digestion and vitamin D3 bioaccessibility.

    PubMed

    Ozturk, Bengu; Argin, Sanem; Ozilgen, Mustafa; McClements, David Julian

    2015-11-15

    The influence of carrier oil type on the bioaccessibility of vitamin D3 encapsulated within oil-in-water nanoemulsions prepared using a natural surfactant (quillaja saponin) was studied using a simulated gastrointestinal tract (GIT) model: mouth; stomach; small intestine. The rate of free fatty acid release during lipid digestion decreased in the following order: medium chain triglycerides (MCT) > corn oil ≈ fish oil > orange oil > mineral oil. Conversely, the measured bioaccessibility of vitamin D3 decreased in the following order: corn oil ≈ fish oil > orange oil > mineral oil > MCT. These results show that carrier oil type has a considerable impact on lipid digestion and vitamin bioaccessibility, which was attributed to differences in the release of bioactives from lipid droplets, and their solubilization in mixed micelles. Nanoemulsions prepared using long chain triglycerides (corn or fish oil) were most effective at increasing vitamin bioaccessibility.

  1. Investigations into aggregate formation with oppositely charged oil-in-water emulsions at different pH values.

    PubMed

    Maier, Christiane; Zeeb, Benjamin; Weiss, Jochen

    2014-05-01

    The pH-dependent formation and stability of food-grade heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. After screening suitable emulsifiers, 10% (w/w) oil in-water emulsions (d32≈1 μm) were prepared at pH 3-7 using a positively charged emulsifier (Na-lauroyl-l-arginine ethyl ester; LAE) and four negatively charged ones (citric esters of mono- and diglycerides, soy lecithin, sugar beet pectin, and Quillaja saponin). The oppositely charged emulsions were then combined at constant pH values at a volume flow rate ratio of 1:1. Emulsions and heteroaggregates were characterized by their surface charge, particle size distribution and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. The emulsifier type was found to greatly influence the type of heteroaggregates formed, as well as the pH value, specifically in combined LAE/Quillaja saponin emulsions. Larger aggregates particularly were formed with increasing pH values (2.71±1.21 to 46.53±4.30 μm from pH 3 to 7, respectively), while LAE/pectin aggregates appeared not to be affected by pH over the full pH range investigated (3.80±2.89 to 3.94±2.78 μm from pH 3 to 7, respectively). Our study thus provides valuable first insights into the mechanism of the formation of food-grade heteroaggregates for later use in food systems.

  2. Investigations into aggregate formation with oppositely charged oil-in-water emulsions at different pH values.

    PubMed

    Maier, Christiane; Zeeb, Benjamin; Weiss, Jochen

    2014-05-01

    The pH-dependent formation and stability of food-grade heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. After screening suitable emulsifiers, 10% (w/w) oil in-water emulsions (d32≈1 μm) were prepared at pH 3-7 using a positively charged emulsifier (Na-lauroyl-l-arginine ethyl ester; LAE) and four negatively charged ones (citric esters of mono- and diglycerides, soy lecithin, sugar beet pectin, and Quillaja saponin). The oppositely charged emulsions were then combined at constant pH values at a volume flow rate ratio of 1:1. Emulsions and heteroaggregates were characterized by their surface charge, particle size distribution and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. The emulsifier type was found to greatly influence the type of heteroaggregates formed, as well as the pH value, specifically in combined LAE/Quillaja saponin emulsions. Larger aggregates particularly were formed with increasing pH values (2.71±1.21 to 46.53±4.30 μm from pH 3 to 7, respectively), while LAE/pectin aggregates appeared not to be affected by pH over the full pH range investigated (3.80±2.89 to 3.94±2.78 μm from pH 3 to 7, respectively). Our study thus provides valuable first insights into the mechanism of the formation of food-grade heteroaggregates for later use in food systems. PMID:24681049

  3. Parameters affecting solvent production by Clostridium pasteurianum

    SciTech Connect

    Dabrock, B.; Bahl, H.; Gottschalk, G. )

    1992-04-01

    The effect of pH, growth rate, phosphate and iron limitation, carbon monoxide, and carbon source on product formation by Clostridium pasteurianum was determined. Under phosphate limitation, glucose was fermented almost exclusively to acetate and butyrate independently of the pH and growth rate. Iron limitation caused lactate production (38 mol/100 mol) from glucose in batch and continuous culture. At 15% (vol/vol) carbon monoxide in the atmosphere, glucose was fermented to ethanol (24 mol/100 mol), lactate (32 mol/100 mol), and butanol (36 mol/100 mol) in addition to the usual products, acetate (38 mol/100 mol) and butyrate (17 mol/100 mol). During glycerol fermentation, a completely different product pattern was found. In continuous culture under phosphate limitation, acetate and butyrate were produced only in trace amounts, whereas ethanol (30 mol/10 mol), butanol (18 mol/100 mol), and 1,3-propanediol (18 mol/100 mol) were the major products. Under iron limitation, the ratio of these products could be changed in favor of 1,3-propanediol (34 mol/100 mol). In addition, lactate was produced in significant amounts (25 mol/100 mol). The tolerance of C. pasteurianum to glycerol was remarkably high; growth was not inhibited by glycerol concentrations up to 17% (wt/vol). Increasing glycerol concentrations favored the production of 1,3-propanediol.

  4. CO2 AND N-FERTILIZATION EFFECTS ON FINE ROOT LENGTH, PRODUCTION, AND MORTALITY: A 4-YEAR PONDEROSA PINE STUDY

    EPA Science Inventory

    We conducted a 4-year study of Pinus ponderosa fine root (<2 mm) responses to atmospheric CO2 and N-fertilization. Seedlings were grown in open-top chambers at 3 CO2 levels (ambient, ambient+175 mol/mol, ambient+350 mol/mol) and 3 N-fertilization levels (0, 10, 20 g?m-2?yr-1). ...

  5. EFFECTS OF ELEVATED CO2 AND N-FERTILIZATION ON SURVIVAL OF PONDEROSA PINE FINE ROOTS

    EPA Science Inventory

    We used minihizaotrons to assess the effects of elevated CO2N and season on the life-span of ponderosa pine (Pinus ponderosa Dougl. Ex Laws.) fine roots. CO2 levels were ambient air (A), ambient air + 175 ?mol mol-1 (A+175) and ambient air + 350 ?mol mol-1 (A+350). N treatments ...

  6. Effects of CO2 Concentration on Leaf Photosynthesis and Stomatal Conductance of Potatoes Grown Under Different Irradiance Levels and Photoperiods

    NASA Technical Reports Server (NTRS)

    Wheeler, R. M.; Fitzpatrick, A. H.; Tibbitts, T. W.

    2012-01-01

    Potato (Solanum tuberosum L.) cvs. Russet Burbank, Denali, and Norland, were grown in environmental rooms controlled at approx 350 micro mol/mol (ambient during years 1987/1988) and 1000 micro mol/mol (enriched) CO2 concentrations. Plants and electric lamps were arranged to provide two irradiance zones, 400 and 800 micro mol/mol/square m/S PPF and studies were repeated using two photoperiods (12-h light / 12-h dark and continuous light). Leaf photosynthetic rates and leaf stomatal conductance were measured using fully expanded, upper canopy leaves at weekly intervals throughout growth (21 through 84 days after transplanting). Increasing the CO2 from approx 350 to 1000 micro mol/mol under the 12-h photoperiod increased leaf photosynthetic rates by 39% at 400 micro mol/mol/square m/S PPF and 27% at 800 micro mol/mol/square m/S PPF. Increasing the CO2 from approx 350 to 1000 micro mol/mol under continuous light decreased leaf photosynthetic rates by 7% at 400 micro mol/mol/square m/S PPF and 13% at 800 micro mol/mol/square m/S PPF. Increasing the CO2 from approx 350 to 1000 micro mol/mol under the 12-h photoperiod plants decreased stomatal conductance by an average of 26% at 400 micro mol/mol/square m/S PPF and 42% at 800 micro mol/mol/square m/S PPF. Under continuous light, CO2 enrichment resulted in a small increase (2%) of stomatal conductance at 400 micro mol/mol/square m/S PPF, and a small decrease (3%) at 800 micro mol/mol/square m/S PPF. Results indicate that CO2 enrichment under the 12-h photoperiod showed the expected increase in photosynthesis and decrease in stomatal conductance for a C3 species like potato, but the decreases in leaf photosynthetic rates and minimal effect on conductance from CO2 enrichment under continuous light were not expected. The plant leaves under continuous light showed more chlorosis and some rusty flecking versus plants under the 12-h photoperiod, suggesting the continuous light was more stressful on the plants. The increased

  7. Saporin suicide gene therapy.

    PubMed

    Zarovni, Natasa; Vago, Riccardo; Fabbrini, Maria Serena

    2009-01-01

    New genes useful in suicide gene therapy are those encoding toxins such as plant ribosome-inactivating proteins (RIPs), which can irreversibly block protein synthesis, triggering apoptotic cell death. Plasmids expressing a cytosolic saporin (SAP) gene from common soapwort (Saponaria officinalis) are generated by placing the region encoding the mature plant toxin under the control of strong viral promoters and may be placed under tumor-specific promoters. The ability of the resulting constructs to inhibit protein synthesis is tested in cultured tumor cells co-transfected with a luciferase reporter gene. SAP expression driven by the cytomegalovirus (CMV) promoter (pCI-SAP) demonstrates that only 10 ng ofplasmid DNA per 1.6 x 10(4) B16 melanoma cells drastically reduces luciferase reporter activity to 18% of that in control cells (1). Direct intratumoral injections are performed in an aggressive melanoma model. B16 melanoma-bearing mice injected with pCI-SAP complexed with lipofectamine or N-(2,3-dioleoyloxy-1-propyl) trimethylammonium methyl sulfate (DOTAP) show a noteworthy attenuation in tumor growth, and this effect is significantly augmented by repeated administrations of the DNA complexes. Here, we describe in detail this cost-effective and safe suicide gene approach. PMID:19565907

  8. Macromolecular interactions of triterpenoids and targeted toxins: role of saponins charge.

    PubMed

    Thakur, Mayank; Weng, Alexander; Pieper, Alexandra; Mergel, Katharina; von Mallinckrodt, Benedicta; Gilabert-Oriol, Roger; Görick, Cornelia; Wiesner, Burkhard; Eichhorst, Jenny; Melzig, Matthias F; Fuchs, Hendrik

    2013-10-01

    Macromolecular interaction of protein toxins with certain plant triterpenoids holds potential for application in tumor therapy. The ability of only certain saponins to enhance the endosomal escape of toxins specifically in tumor cells was evaluated and set into correlation with the electrophoretic mobility. Saponins from Saponaria officinalis Linn, were selected as a lead to understand this evolutionarily conserved principle in detail. Agarose gel electrophoresis was utilized to procure pure saponin fractions with different electrophoretic mobility, which were tested for their ability to enhance the toxicity by live cell monitoring. Five fractions (SOG1-SOG5) were isolated with a relative electrophoretic mobility of (-0.05, 0.41, 0.59, 0.75 and 1.00) and evaluated using thin layer chromatography, HPLC, and mass spectroscopic analysis. Cytotoxicity experiments revealed highest effectiveness with SOG3. Live cell imaging experiments with SOG3 revealed that this saponin with a specific REM of 0.59 could assist in the lyso/endosomal release of the toxic payload without affecting the integrity of plasma membrane and could lead to the induction of apoptosis. This charge dependent enhancement was also found to be highly specific to type I ribosome inactivating proteins compared to bacterial toxins. Charge interaction of plant toxins and saponins with tumor cells, plays a major role in toxin specific modulation of response. The finding opens up newer ways of finding protein saponin interaction conserved evolutionarily and to test their role in endosomal escape of therapeutic molecules.

  9. The thermal unfolding of the ribosome-inactivating protein saporin-S6 characterized by infrared spectroscopy.

    PubMed

    Sánchez, Marina; Scirè, Andrea; Tanfani, Fabio; Ausili, Alessio

    2015-10-01

    Saporin-S6 is a plant toxin belonging to the type 1 ribosome-inactivating protein (RIP) family. Since it was extracted and isolated from Saponaria officinalis for the first time almost thirty years ago, the protein has been widely studied mainly for its potential applications in anti-tumour and anti-viral infection therapy. Like other RIPs, saporin-S6 is particularly effective in the form of immunotoxin conjugated with monoclonal antibodies and its chemico-physical characteristics made the protein a perfect candidate for the synthesis, development and use of saporin-S6-based chimeric toxins. The high stability of the protein against different denaturing agents has been broadly demonstrated, however, its complete thermal unfolding characterization has not already been performed. In this work we analyse in detail structure, thermostability and unfolding features by means of infrared spectroscopy coupled with two-dimensional correlation spectroscopy. Our data showed that saporin-S6 in solution at neutral pH exhibits a secondary structure analogue to that of the crystal and confirmed its good stability at moderately high temperatures, with a temperature of melting of 58°C. Our results also demonstrated that the thermal unfolding process is non-cooperative and occurs in two steps, and revealed the sequence of the events that take place during the denaturation, showing a higher stability of the N-terminal domain of the protein.

  10. Low-melting point heat transfer fluid

    SciTech Connect

    Cordaro, Joseph Gabriel; Bradshaw, Robert W.

    2010-11-09

    A low-melting point, heat transfer fluid made of a mixture of five inorganic salts including about 29.1-33.5 mol % LiNO.sub.3, 0-3.9 mol % NaNO.sub.3, 2.4-8.2 mol % KNO.sub.3, 18.6-19.9 mol % NaNO.sub.2, and 40-45.6 mol % KNO.sub.2. These compositions can have liquidus temperatures below 80.degree. C. for some compositions.

  11. Stabilization of natural colors and nutraceuticals: Inhibition of anthocyanin degradation in model beverages using polyphenols.

    PubMed

    Chung, Cheryl; Rojanasasithara, Thananunt; Mutilangi, William; McClements, David Julian

    2016-12-01

    Anthocyanins are widely used as natural colorants in foods, but they are highly susceptible to chemical degradation during storage leading to color fading. This study examined the potential of natural quillaja saponin and polyphenols (vanillin, epigallocatechin gallate, green tea extract, and protocatechualdehyde) at inhibiting color fading of anthocyanins in model beverages. The purple carrot anthocyanin (0.025%) in model beverages (citric acid, pH 3.0) containing l-ascorbic acid (0.050%) degraded with a first-order reaction rate during storage (40°C/7days in light). The addition of polyphenols (0.2%) delayed color fading, with the most notable improvement observed with green tea extract addition. The half-life for anthocyanin color fading increased from 2.9 to 6.7days with green tea extract. Fluorescence quenching measurements showed that the green tea extract contained components that interacted with anthocyanins probably through hydrophobic interactions. Overall, this study provides valuable information about enhancing the stability of anthocyanins in beverage systems using polyphenols. PMID:27374573

  12. Phytosterol structured algae oil nanoemulsions and powders: improving antioxidant and flavor properties.

    PubMed

    Chen, Xiao-Wei; Chen, Ya-Jun; Wang, Jin-Mei; Guo, Jian; Yin, Shou-Wei; Yang, Xiao-Quan

    2016-09-14

    Algae oil, enriched with omega-3 long-chain polyunsaturated fatty acids (ω-3 LC-PUFA), is known for its health benefits. However, protection against lipid oxidation as well as masking of unpleasant fishy malodors in algae oil enriched foods is a big challenge to achieve. In this study, we firstly achieved a one-pot ultrasound emulsification strategy (alternative heating-homogenization) to prepare phytosterol structured thermosensitive algae oil-in-water nanoemulsion stabilized by quillaja saponin. After spray drying, the resulting algae oil powders from the structured nanoemulsion templates exhibit an excellent reconstructed behavior, even after 30 d of storage. Furthermore, an enhanced oxidative stability was obtained by reducing both the primary and secondary oxidation products through formulation with β-sitosterol and γ-oryzanol, which are natural antioxidants. Following the results of headspace volatiles using dynamic headspace-gas chromatography-mass spectrometry (DHS-GC-MS), it was clear that the structured algae oil-loaded nanoemulsion and powder had lower levels of fishy off-flavour (e.g., (Z)-heptenal, decanal, ethanone, and hexadecenoic acid), whereas the control emulsion and oil powder without structure performed worse. This study demonstrated that the structure from phytosterols is an effective strategy to minimize the fishy off-flavour and maximize oxidative stability of both algae oil nanoemulsions and spray-dried powders, and opens up the possibility of formulation design in polyunsaturated oil encapsulates as novel delivery systems to apply in functional foods and beverages. PMID:27501908

  13. Dry-powder form of chitosan nanospheres containing influenza virus and adjuvants for nasal immunization.

    PubMed

    Dehghan, S; Tavassoti Kheiri, M; Tabatabaiean, M; Darzi, S; Tafaghodi, M

    2013-08-01

    The objective of this study was to develop and statistically optimize chitosan nanospheres. For this purpose chitosan powder was turned into nanospheres using tripolyphosphate as a crosslinker and through ionic gelation. D-optimal response surface design was applied to optimize the nanospheres. Their size and polydispersity index (PDI) were measured as the dependant variables. Then the inactivated influenza virus and/or CpG ODN or Quillaja saponin (QS) were incorporated into the chitosan nanospheres. The release profiles of the antigen and both adjuvants were obtained. The toxicity of the formulations was tested by XTT using Calu 6 cell lines. The size distribution and PDI of plain chitosan nanospheres was 581.1 ± 32.6 and 0.478 ± 0.04. After 4 h the release of antigen, QS and CpG from the chitosan matrix were 33, 36 and 62%, respectively. The inactivated virus remained intact during preparation, as revealed by the SDS-PAGE method. Differential scanning calorimetry and Fourier Transform Infrared Spectroscopy indicated no serious structural changes in the chitosan carrier in the presence of either the antigen or the immunoadjuvants. Although the antigen loaded into chitosan nanospheres showed slight cytotoxicity on lung-cancer cells, co-encapsulation of the adjuvant (especially CpG) lowered this effect. The results demonstrated that chitosan as a carrier and immunostimulator, along with CpG or QS adjuvants, creates a potential influenza vaccine delivery system which can be administered nasally. PMID:23568383

  14. Vitamin E bioaccessibility: influence of carrier oil type on digestion and release of emulsified α-tocopherol acetate.

    PubMed

    Yang, Ying; McClements, David Julian

    2013-11-01

    Vitamin E is an essential micronutrient for humans and animals due to its antioxidant and non-antioxidant biological activities. The α-tocopherol acetate form is often used in foods and other products due to its high biological activity and chemical stability. In this study, we examined the influence of carrier oil type on the bioaccessibility and molecular form of emulsified vitamin E using a simulated gastrointestinal model. Oil-in-water emulsions containing α-tocopherol acetate were prepared using quillaja saponin as a natural surfactant, and either long chain triacylglycerols (LCT) or medium chain triacylglycerols (MCT) as carrier oils. The rate and extent of lipid digestion was higher for MCT- than LCT-emulsions, which was attributed to differences in the water dispersibility of the free fatty acids formed during lipolysis. Conversely, the total bioaccessibility of vitamin E after digestion was higher for LCT- than MCT-emulsions, which was attributed to the greater solubilisation capacity of mixed micelles formed from long chain fatty acids. The conversion of α-tocopherol acetate to α-tocopherol after in vitro digestion was also considerably higher for LCT- than MCT-emulsions, which may impact the subsequent absorption of vitamin E. Overall, this research has important implications for the design and fabrication of effective emulsion-based delivery systems for increasing the bioavailability of vitamin E.

  15. Vitamin E-enriched nanoemulsions formed by emulsion phase inversion: factors influencing droplet size and stability.

    PubMed

    Mayer, Sinja; Weiss, Jochen; McClements, David Julian

    2013-07-15

    There is considerable interest in using nanoemulsions as delivery systems for lipophilic bioactive ingredients, such as oil-soluble vitamins. Nanoemulsions can be fabricated using either high-energy or low-energy methods, but the latter offer advantages in terms of low cost, higher energy efficiency, and simplicity of implementation. In this study, the emulsion phase inversion (EPI) method was used to produce food-grade nanoemulsions enriched with vitamin E acetate. The EPI method simply involves titrating water into a mixture containing oil and surfactant, which initially leads to the formation of a water-in-oil emulsion that then inverts into an oil-in-water emulsion. Oil composition, surfactant type, and surfactant-to-oil ratio (SOR) were all found to influence the particle size distribution of the systems produced. Nanoemulsions with a mean particle diameter of 40 nm could be produced at a final system composition of 2 wt% MCT, 8 wt%vitamin E acetate, and 20 wt% Tween 80. The EPI method was shown to be unsuitable for producing nanoemulsions from label-friendly surfactants, such as Quillaja saponin, whey protein, casein, and sucrose monoesters. The EPI method was more effective at producing nanoemulsions at high SOR than microfluidization, but much less effective at low SOR. PMID:23660020

  16. Phytosterol structured algae oil nanoemulsions and powders: improving antioxidant and flavor properties.

    PubMed

    Chen, Xiao-Wei; Chen, Ya-Jun; Wang, Jin-Mei; Guo, Jian; Yin, Shou-Wei; Yang, Xiao-Quan

    2016-09-14

    Algae oil, enriched with omega-3 long-chain polyunsaturated fatty acids (ω-3 LC-PUFA), is known for its health benefits. However, protection against lipid oxidation as well as masking of unpleasant fishy malodors in algae oil enriched foods is a big challenge to achieve. In this study, we firstly achieved a one-pot ultrasound emulsification strategy (alternative heating-homogenization) to prepare phytosterol structured thermosensitive algae oil-in-water nanoemulsion stabilized by quillaja saponin. After spray drying, the resulting algae oil powders from the structured nanoemulsion templates exhibit an excellent reconstructed behavior, even after 30 d of storage. Furthermore, an enhanced oxidative stability was obtained by reducing both the primary and secondary oxidation products through formulation with β-sitosterol and γ-oryzanol, which are natural antioxidants. Following the results of headspace volatiles using dynamic headspace-gas chromatography-mass spectrometry (DHS-GC-MS), it was clear that the structured algae oil-loaded nanoemulsion and powder had lower levels of fishy off-flavour (e.g., (Z)-heptenal, decanal, ethanone, and hexadecenoic acid), whereas the control emulsion and oil powder without structure performed worse. This study demonstrated that the structure from phytosterols is an effective strategy to minimize the fishy off-flavour and maximize oxidative stability of both algae oil nanoemulsions and spray-dried powders, and opens up the possibility of formulation design in polyunsaturated oil encapsulates as novel delivery systems to apply in functional foods and beverages.

  17. Analysis of trace impurities in neon by a customized gas chromatography.

    PubMed

    Yin, Min Kyo; Lim, Jeong Sik; Moon, Dong Min; Lee, Gae Ho; Lee, Jeongsoon

    2016-09-01

    Excimer lasers, widely used in the semiconductor industry, are crucial for analyzing the purity of premix laser gases for the purpose of controlling stable laser output power. In this study, we designed a system for analyzing impurities in pure neon (Ne) base gas by customized GC. Impurities in pure neon (H2 and He), which cannot be analyzed at the sub-μmol/mol level using commercial GC detectors, were analyzed by a customized pulsed-discharge Ne ionization detector (PDNeD) and a pressurized injection thermal conductivity detector using Ne as the carrier gas (Pres. Inj. Ne-TCD). From the results, trace species in Ne were identified with the following detection limits: H2, 0.378μmol/mol; O2, 0.119μmol/mol; CH4, 0.880μmol/mol; CO, 0.263μmol/mol; CO2, 0.162μmol/mol (PDNeD); and He, 0.190μmol/mol (Pres. Inj. Ne-TCD). This PDNeD and pressurized injection Ne-TCD technique thus developed permit the quantification of trace impurities present in high-purity Ne. PMID:27527880

  18. Analysis of trace impurities in neon by a customized gas chromatography.

    PubMed

    Yin, Min Kyo; Lim, Jeong Sik; Moon, Dong Min; Lee, Gae Ho; Lee, Jeongsoon

    2016-09-01

    Excimer lasers, widely used in the semiconductor industry, are crucial for analyzing the purity of premix laser gases for the purpose of controlling stable laser output power. In this study, we designed a system for analyzing impurities in pure neon (Ne) base gas by customized GC. Impurities in pure neon (H2 and He), which cannot be analyzed at the sub-μmol/mol level using commercial GC detectors, were analyzed by a customized pulsed-discharge Ne ionization detector (PDNeD) and a pressurized injection thermal conductivity detector using Ne as the carrier gas (Pres. Inj. Ne-TCD). From the results, trace species in Ne were identified with the following detection limits: H2, 0.378μmol/mol; O2, 0.119μmol/mol; CH4, 0.880μmol/mol; CO, 0.263μmol/mol; CO2, 0.162μmol/mol (PDNeD); and He, 0.190μmol/mol (Pres. Inj. Ne-TCD). This PDNeD and pressurized injection Ne-TCD technique thus developed permit the quantification of trace impurities present in high-purity Ne.

  19. Methyl-phospho-nic acid, CH3PO(OH)2.

    PubMed

    Reuter, Hans; Reichelt, Martin

    2014-03-01

    The asymmetric unit of the title compound, CH5O3P, contains two independent mol-ecules with nearly identical bond lengths and angles. In the crystal, each of the mol-ecules acts as acceptor (P=O) and donor (P-OH) of four hydrogen bonds to three adjacent mol-ecules, resulting in the formation of two different bilayers (one for each mol-ecule) stacked perpendicular to the a axis in the crystal.

  20. The Thermodynamic Conjugation Stabilization of 1,3-Butadiyne Is Zero

    ERIC Educational Resources Information Center

    Rogers, Donald W.; Zavitsas, Andreas A.; Matsunaga, Nikita

    2010-01-01

    Many textbooks point out that the thermodynamic stabilization enthalpy of 1 mol of 1,3-butadiene relative to 2 mol of 1-butene or to 1 mol of 1,4-pentadiene is slightly less than 4 kcal mol[superscript -1], owing to conjugation between the double bonds in the 1,3 configuration. It is reasonable to suppose that the analogous thermochemical…

  1. High conductivity glass electrolytes for sodium/sulfur batteries

    NASA Astrophysics Data System (ADS)

    Bloom, I.; Nelson, P. A.; Roche, M. F.

    1986-06-01

    High-soda glasses in the Na2O-ZrO2-Al2O3-SiO2 system were tested for low resistivity and stability in Na, Na2S4, S, and Na2S3. The composition that was selected was: 42 mol% Na2O, 8 mol% Al2O3, 5 mol% ZrO2, and 45 mol% SiO2. Effects of tube diameter on specific power and energy were studied.

  2. Stabilized aqueous hydrogen peroxide solution

    SciTech Connect

    Malin, M.J.; Sciafani, L.D.

    1988-05-17

    This patent describes a stabilized aqueous hydrogen peroxide solution having a pH below 7 and an amount of Ferric ion up to about 2 ppm comprising hydrogen peroxide, acetanilide having a concentration which ranges between 0.74 M Mol/L and 2.22 mMol/L, and o-benzene disulfonic acid or salt thereof at a concentration between about 0.86 mMol/L to about 1.62 mMol/L.

  3. Characteristics of heat-stable extracellular hemolysin from Pseudomonas aeruginosa.

    PubMed Central

    Fujita, K; Akino, T; Yoshioka, H

    1988-01-01

    Heat-stable hemolysin produced by the cellophane-agar plate method consisted of two major acidic glycolipids. One was composed of 2 mol of rhamnose and 2 mol of beta-hydroxydecanoic acid, and the other was composed of 1 mol of rhamnose and 2 mol of beta-hydroxydecanoic acid. The hemolysis-producing moiety of the hemolysin was shown to be the dimer of beta-hydroxydecanoic acid contained in the glycolipid molecule. Images PMID:3128485

  4. Li corrosion resistant glasses for headers in ambient temperature Li batteries

    NASA Astrophysics Data System (ADS)

    Hellstrom, E. E.; Watkins, R. D.

    1985-10-01

    Glass compositions containing 10 to 50 mol% CaO, 10 to 50 mol% AlO, 30 to 60 mol% BO, and 0 to 30 mol% MgO are provided. These compositions are capable of forming a stable glass-to-metal seal possessing electrical insulating properties for use in a lithium battery. Also provided are lithium cells containing a stainless steel body and molybdenum center pin electrically insulated by means of a seal produced according to the invention.

  5. N-tert-Butyl-2-methyl­propanamide

    PubMed Central

    Kluge, Kelly A.; Fridyland, Diana; MacBeth, Cora E.; Hardcastle, Kenneth I.

    2011-01-01

    The title compound, C8H17NO, crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, inter­molecular N—H⋯O hydrogen bonding is observed between neighboring mol­ecules, forming continuous mol­ecular chains along the c-axis direction. PMID:22091159

  6. Inhibition of photosynthesis and leaf conductance interactions induced by SO 2, NO 2 and SO 2 + NO 2

    NASA Astrophysics Data System (ADS)

    Bennett, Jesse H.; Lee, Edward H.; Heggestad, Howard E.

    Effects of 2-h exposures to 0-1 μmol mol -1 SO 2, NO 2 and (1:1) SO 2 + NO 2 on CO 2 uptake by standardized snap bean leaves were studied. Interactions resulting from pollutant-induced changes in leaf conductance were evaluated. Minimum exposure concentrations required to depress CO 2 exchange rates (CER) under the test conditions were:0.17 μmol mol -1 SO 2, 0.38 μmol mol -1 NO 2, and 0.08 μmol mol -1 of each pollutant in the 1:1 mixture. Treatments with 1 μmol mol -1 NO 2 reduced CER 10% without affecting leaf conductance. One μmol mol -1 SO 2 depressed CER by 50%. Leaf conductances increased in SO 2-treated leaves showing 30% inhibition of CER. Greater inhibition led to subsequent stomatal closure. Inhibition caused by the individual pollutants (applied singly) was linear over the range of concentrations investigated. The dual-pollutant mixture produced a synergistic response that was most pronounced at the lower pollutant concentrations. The potentiated effect was correlated with marked stomatal closure. Experimental plants for this study were grown under low moisture stress conditions to enhance stomatal opening in the plant stock material and reduce (damp) the potential for further SO 2-induced stimulation of stomatal opening. The experiments were designed to obtain limiting data for the test conditions.

  7. Glutamine: a precursor of glutathione and its effect on liver

    PubMed Central

    Yu, Jian-Chun; Jiang, Zhu-Ming; Li, De-Min

    1999-01-01

    AIM To investigate the relationship between alanyl-glutamine (ALA-GLN) and glutathione (GSH) biosynthesis in hepatic protection. METHODS Twenty male Wistar rats were randomly divided into two groups: one receiving standard parenteral nutrition (STD) and the other supplemented with or without ALA-GLN for 7 days. The blood and liver tissue samples were examined after 5-fluorouracil (5-FU) was injected peritoneally. RESULTS The concentration measurements were significantly highe r in ALA-GLN group than in STD group in serum GLN (687 μmol/ L ± 50 μmol/L vs 505 μmol/L ± 39 μmol/L,P < 0.05), serum GSH (14 μmol/L ± 5 μmol/L vs 7 μmol/L ± 3 μmol/L, P < 0.01) and in liver GSH content (6.9 μmol/g ± 2.5 μmol/g vs 4.4 μmol/ g ± 1.6 μmol/g liver tissue, P < 0.05). Rats in ALA-GLN group had lesser elevations in hepatic enzymes after 5-FU administration. CONCLUSION The supplemented nutrition ALA-GLN can protect the liver function through increasing the glutathione biosynthesis and pre-serving the glutathione stores in hepatic tissue. PMID:11819414

  8. NMR Spectroscopy of Aqueous Extracts of Fenugreek ( Trigonella foenum- graecum L.)

    NASA Astrophysics Data System (ADS)

    Skakovskii, E. D.; Tychinskaya, L. Yu.; Matveichuk, S. V.; Karankevich, E. G.; Agabalaeva, E. D.; Reshetnikov, V. N.

    2014-09-01

    The amino-acid and monosaccharide compositions of aqueous extracts of fenugreek herb were determined using PMR and 13C NMR spectroscopy. The content of identified extract constituents was >70 mol%, of which the dominant amino acid was 4-hydroxyisoleucine (26.5 mol%); the major carbohydrate, glucose (10.1 mol%).

  9. Radical graft polymerization of an Allyl Monomer onto Hydrophilic Polymers and their antibacterial nanofibrous membranes

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Hydrophilic poly (vinyl alcohol-co-ethylene) (PVA-co-PE) copolymers with 27 mol %, 32 mol % and 44 mol % ethylene were functionalized by melt radical graft copolymerization with 2,4-diamino-6-diallylamino-1,3,5-triazine (NDAM) using reactive extrusion. This functionalization imparts antibacterial pr...

  10. Effect of irradiance, sucrose, and CO2 concentration on the growth of potato (Solanum tuberosum L.) in vitro

    NASA Technical Reports Server (NTRS)

    Yorio, Neil C.; Wheeler, Raymond M.; Weigel, Russell C.

    1995-01-01

    Growth measurements were taken of potato plantlets (Solanum tuberosum L.) cvs. Norland (NL), Denali (DN), and Kennebec (KN), grown in vitro. Studies were conducted in a growth chamber, with nodal explants grown for 21 days on Murashige and Skoog salts with either 0, 1, 2, or 3% sucrose and capped with loose-fitted Magenta 2-way caps that allowed approximately 2.25 air exchanges/hour. Plantlets were exposed to either 100 or 300 micro mol/sq m/s photosynthetic photon flux (PPF), and the growth chamber was maintained at either 400 or 4000 micro mol/mol CO2. Regardless of PPF, all cvs. that were grown at 4000 micro mol/mol CO2 showed significant increases in total plantlet dry weight (TDW) and shoot length (SL) when sucrose was omitted from the media, indicating an autotrophic response. At 400 micro mol/mol CO2, all cvs. showed an increase in TDW and SL with increasing sucrose under both PPF levels. Within any sucrose treatment, the highest TDW for all cvs. resulted from 300 micro mol/sq m/s PPF and 4000 micro mol/mol CO2 At 4000 micro mol/mol CO2, TDW showed no further increase with sucrose levels above 1% for cvs. NL and DN at both PPF levels, suggesting that sucrose levels greater than 1% may hinder growth when CO2 enrichment is used.

  11. Species-Specific Effects on Throughfall Kinetic Energy in Subtropical Forest Plantations Are Related to Leaf Traits and Tree Architecture

    PubMed Central

    Bruelheide, Helge; Härdtle, Werner; Kröber, Wenzel; Li, Ying; von Oheimb, Goddert

    2015-01-01

    Soil erosion is a key threat to many ecosystems, especially in subtropical China where high erosion rates occur. While the mechanisms that induce soil erosion on agricultural land are well understood, soil erosion processes in forests have rarely been studied. Throughfall kinetic energy (TKE) is influenced in manifold ways and often determined by the tree’s leaf and architectural traits. We investigated the role of species identity in mono-specific stands on TKE by asking to what extent TKE is species-specific and which leaf and architectural traits account for variation in TKE. We measured TKE of 11 different tree species planted in monocultures in a biodiversity-ecosystem-functioning experiment in subtropical China, using sand-filled splash cups during five natural rainfall events in summer 2013. In addition, 14 leaf and tree architectural traits were measured and linked to TKE. Our results showed that TKE was highly species-specific. Highest TKE was found below Choerospondias axillaris and Sapindus saponaria, while Schima superba showed lowest TKE. These species-specific effects were mediated by leaf habit, leaf area (LA), leaf pinnation, leaf margin, stem diameter at ground level (GD), crown base height (CBH), tree height, number of branches and leaf area index (LAI) as biotic factors and throughfall as abiotic factor. Among these, leaf habit, tree height and LA showed the highest effect sizes on TKE and can be considered as major drivers of TKE. TKE was positively influenced by LA, GD, CBH, tree height, LAI, and throughfall amount while it was negatively influenced by the number of branches. TKE was lower in evergreen, simple leaved and dentate leaved than in deciduous, pinnated or entire leaved species. Our results clearly showed that soil erosion in forest plantations can be mitigated by the appropriate choice of tree species. PMID:26079260

  12. Improved intracellular delivery of peptide- and lipid-nanoplexes by natural glycosides.

    PubMed

    Weng, Alexander; Manunta, Maria D I; Thakur, Mayank; Gilabert-Oriol, Roger; Tagalakis, Aristides D; Eddaoudi, Ayad; Munye, Mustafa M; Vink, Conrad A; Wiesner, Burkhard; Eichhorst, Jenny; Melzig, Matthias F; Hart, Stephen L

    2015-05-28

    Targeted nanocarriers undergo endocytosis upon binding to their membrane receptors and are transported into cellular compartments such as late endosomes and lysosomes. In gene delivery the genetic material has to escape from the cellular compartments into the cytosol. The process of endosomal escape is one of the most critical steps for successful gene delivery. For this reason synthetic lipids with fusogenic properties such as 2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE) are integrated into the nanocarriers. In this study we show that a natural, plant derived glycoside (SO1861) from Saponaria officinalis L. greatly improves the efficacy of lipid based as well as non-lipid based targeted nanoplexes consisting of a targeted K16 peptide with a nucleic acid binding domain and plasmid-DNA, minicircle-DNA or small interfering RNA (siRNA). By confocal live cell imaging and single cell analyses, we demonstrate that SO1861 augments the escape of the genetic cargo out of the intracellular compartments into the cytosol. Co-localisation experiments with fluorescence labelled dextran and transferrin indicate that SO1861 induces the release of the genetic cargo out of endosomes and lysosomes. However, the transduction efficacy of a lentivirus based gene delivery system was not augmented. In order to design receptor-targeted nanoplexes (LPD) with improved functional properties, SO1861 was integrated into the lipid matrix of the LPD. The SO1861 sensitized LPD (LPDS) were characterized by dynamic light scattering and transmission electron microscopy. Compared to their LPD counterparts the LPDS-nanoplexes showed a greatly improved gene delivery. As shown by differential scanning calorimetry SO1861 can be easily integrated into the lipid bilayer of glycerophospholipid model membranes. This underlines the great potential of SO1861 as a new transfection multiplier for non-viral gene delivery systems. PMID:25758332

  13. Species-Specific Effects on Throughfall Kinetic Energy in Subtropical Forest Plantations Are Related to Leaf Traits and Tree Architecture.

    PubMed

    Goebes, Philipp; Bruelheide, Helge; Härdtle, Werner; Kröber, Wenzel; Kühn, Peter; Li, Ying; Seitz, Steffen; von Oheimb, Goddert; Scholten, Thomas

    2015-01-01

    Soil erosion is a key threat to many ecosystems, especially in subtropical China where high erosion rates occur. While the mechanisms that induce soil erosion on agricultural land are well understood, soil erosion processes in forests have rarely been studied. Throughfall kinetic energy (TKE) is influenced in manifold ways and often determined by the tree's leaf and architectural traits. We investigated the role of species identity in mono-specific stands on TKE by asking to what extent TKE is species-specific and which leaf and architectural traits account for variation in TKE. We measured TKE of 11 different tree species planted in monocultures in a biodiversity-ecosystem-functioning experiment in subtropical China, using sand-filled splash cups during five natural rainfall events in summer 2013. In addition, 14 leaf and tree architectural traits were measured and linked to TKE. Our results showed that TKE was highly species-specific. Highest TKE was found below Choerospondias axillaris and Sapindus saponaria, while Schima superba showed lowest TKE. These species-specific effects were mediated by leaf habit, leaf area (LA), leaf pinnation, leaf margin, stem diameter at ground level (GD), crown base height (CBH), tree height, number of branches and leaf area index (LAI) as biotic factors and throughfall as abiotic factor. Among these, leaf habit, tree height and LA showed the highest effect sizes on TKE and can be considered as major drivers of TKE. TKE was positively influenced by LA, GD, CBH, tree height, LAI, and throughfall amount while it was negatively influenced by the number of branches. TKE was lower in evergreen, simple leaved and dentate leaved than in deciduous, pinnated or entire leaved species. Our results clearly showed that soil erosion in forest plantations can be mitigated by the appropriate choice of tree species. PMID:26079260

  14. Species-Specific Effects on Throughfall Kinetic Energy in Subtropical Forest Plantations Are Related to Leaf Traits and Tree Architecture.

    PubMed

    Goebes, Philipp; Bruelheide, Helge; Härdtle, Werner; Kröber, Wenzel; Kühn, Peter; Li, Ying; Seitz, Steffen; von Oheimb, Goddert; Scholten, Thomas

    2015-01-01

    Soil erosion is a key threat to many ecosystems, especially in subtropical China where high erosion rates occur. While the mechanisms that induce soil erosion on agricultural land are well understood, soil erosion processes in forests have rarely been studied. Throughfall kinetic energy (TKE) is influenced in manifold ways and often determined by the tree's leaf and architectural traits. We investigated the role of species identity in mono-specific stands on TKE by asking to what extent TKE is species-specific and which leaf and architectural traits account for variation in TKE. We measured TKE of 11 different tree species planted in monocultures in a biodiversity-ecosystem-functioning experiment in subtropical China, using sand-filled splash cups during five natural rainfall events in summer 2013. In addition, 14 leaf and tree architectural traits were measured and linked to TKE. Our results showed that TKE was highly species-specific. Highest TKE was found below Choerospondias axillaris and Sapindus saponaria, while Schima superba showed lowest TKE. These species-specific effects were mediated by leaf habit, leaf area (LA), leaf pinnation, leaf margin, stem diameter at ground level (GD), crown base height (CBH), tree height, number of branches and leaf area index (LAI) as biotic factors and throughfall as abiotic factor. Among these, leaf habit, tree height and LA showed the highest effect sizes on TKE and can be considered as major drivers of TKE. TKE was positively influenced by LA, GD, CBH, tree height, LAI, and throughfall amount while it was negatively influenced by the number of branches. TKE was lower in evergreen, simple leaved and dentate leaved than in deciduous, pinnated or entire leaved species. Our results clearly showed that soil erosion in forest plantations can be mitigated by the appropriate choice of tree species.

  15. Formation and stabilization of nanoemulsions using biosurfactants: Rhamnolipids.

    PubMed

    Bai, Long; McClements, David Julian

    2016-10-01

    Nanoemulsions are used in the food, cosmetics, personal care and pharmaceutical industries to provide desirable optical, textural, stability, and delivery characteristics. In many industrial applications, it is desirable to formulate nanoemulsions using natural ingredients so as to develop label-friendly products. Rhamnolipids are biosurfactants isolated from certain microorganisms using fermentation processes. They are glycolipids that have a polar head consisting of rhamnose units and a non-polar tail consisting of a hydrocarbon chain. In this study, the interfacial characteristics of this natural surfactant at medium chain triglyceride (MCT) oil-water interfaces were characterized, and its ability to form nanoemulsions was compared to that of another natural surfactant (quillaja saponins). The influence of rhamnolipid concentration, homogenization pressure, and oil type on the mean droplet diameter of emulsions produced by microfluidization was determined. Rhamnolipids were highly effective at forming small droplets (d32<0.15μm) at low surfactant-to-oil ratios (SOR<1:10) for MCT oil. Rhamnolipids could also be used to form small droplets using long chain triglyceride oils, such as corn and fish oil. Rhamnolipid-coated droplets were stable to aggregation over a range of pH values (5-9), salt concentrations (<100mM NaCl) and temperatures (20-90°C). However, droplet aggregation was observed at highly acidic (pH 2-4) and high ionic strength (200-500mM NaCl) conditions. These effects were attributed to a reduction in electrostatic repulsion at low pH and high salt levels. Rhamnolipid-coated droplets had a high negative charge at neutral pH that decreased in magnitude with decreasing pH. These results indicate that rhamnolipids are effective natural surfactants that may be able to replace synthetic surfactants in certain commercial applications. PMID:27372634

  16. Effects of a selection of additives on in vitro ruminal methanogenesis and in situ and in vivo NDF digestibility.

    PubMed

    Pirondini, Mario; Colombini, Stefania; Malagutti, Luca; Rapetti, Luca; Galassi, Gianluca; Zanchi, Raffaella; Crovetto, Gianni Matteo

    2015-01-01

    The effects of 18 essential oils, yeast, Quebracho tannin and Quillaja saponin on ruminal methane and gas production (GP) were studied in vitro. A lactating cow diet was incubated with rumen inoculum. Doses of the additives (mg/L) were: essential oils = 500; tannin = 67; yeast = 8.35 and 16.7; and saponin = 300. Lemongrass, estragole, eugenol, geraniol, limonen, thyme oil and thymol produced less gas (overall mean 33.8 mL/200 mg dry matter (DM)) than control (43.6 mL/200 mg DM; P < 0.001). Methane produced (mL/200 mg DM) by guaiacol (10.7), lemongrass (9.6), limonene (11.4), thyme oil (10.9) and thymol (2.1) was lower than control (12.5) (P < 0.001). Methane percentage on total GP was lower (P < 0.001) for cinnamic alcohol (25.4), guaiacol (24.5), thymol (19.7) and vanillin (26.3) than control (28.8). In a second experiment, thymol, guaiacol and yeast were added to the diet of dry fistulated cows to determine in situ neutral detergent fiber digestibility (NDFD) of six forages and in vivo dietary NDFD. Thymol and yeast decreased in situ NDFD after 24 h (33.9% and 33.5% vs. 38.1%; P = 0.008). Thymol decreased in vivo total tract NDFD (40.8% vs. 51.4%; P = 0.02). Differences in GP and methane levels were registered within classes of additives. A careful selection of additives may allow for the manipulation of ruminal fermentation. PMID:25039484

  17. Effects of Adaptation of In vitro Rumen Culture to Garlic Oil, Nitrate, and Saponin and Their Combinations on Methanogenesis, Fermentation, and Abundances and Diversity of Microbial Populations

    PubMed Central

    Patra, Amlan K.; Yu, Zhongtang

    2015-01-01

    This study investigated the effects of garlic oil (0.25 g/L), nitrate (5 mM), and quillaja saponin (0.6 g/L), alone and in binary or ternary combinations, on methanogenesis, rumen fermentation, and abundances of select microbial populations using in vitro rumen cultures. Potential adaptation to these compounds was also examined by repeated transfers of the cultures on alternate days until day 18. All treatments except saponin alone significantly decreased methanogenesis. Ternary combinations of garlic oil, nitrate, and saponin additively/synergistically suppressed methane production by 65% at day 2 and by 40% at day 18. Feed digestion was not adversely affected by any of the treatments at day 2, but was decreased by the combinations (binary and ternary) of garlic oil with the other inhibitors at days 10 and 18. Saponin, alone or in combinations, and garlic oil alone lowered ammonia concentration at day 2, while nitrate increased ammonia concentration at days 10 and 18. Total volatile fatty acid concentration was decreased by garlic oil alone or garlic oil-saponin combination. Molar proportions of acetate and propionate were affected to different extents by the different treatments. The abundances of methanogens were similar among treatments at day 2; however, garlic oil and its combination with saponin and/or nitrate at day 10 and all treatments except saponin at day 18 significantly decreased the abundances of methanogens. All the inhibitors, either alone or in combinations, did not adversely affect the abundances of total bacteria or Ruminococcus flavefaciens. However, at day 18 the abundances of Fibrobacter succinogenes and Ruminococcus albus were lowered in the presence of garlic oil and saponin, respectively. The results suggest that garlic oil-nitrate-saponin combination (at the doses used in this study) can effectively decreases methanogenesis in the rumen, but its efficacy may decrease while inhibition to feed digestion can increase over time. PMID:26733975

  18. Newest Strategies in the Search for Bioactive Saponins from the Tropical Plant Biodiversity.

    PubMed

    Lacaille-Dubois, Marie-Aleth

    2016-01-01

    This review will focus on newest results leading to the discovery of new bioactive saponins by using a combination of successive advanced procedures in extraction, isolation, structure elucidation and bioassays. Microwave- and ultrasonic-assisted extractions, two recent advanced methods have been increasingly used in the last decade. Then, a multistep purification procedure was achieved by flash chromatography, vacuum liquid chromatography, low, medium- and high-pressure liquid chromatography on silica gel and reversed-phase silica gel RP-18 (VLC, LPLC, MPLC, HPLC). These successive chromatographic steps have been implemented in the author's laboratory in order to avoid the time-consuming traditional partitions between butanol and water, dialysis procedures or precipitations in diethyl/ether. The structural elucidation of complex saponins possessing from 5 to 8 sugar units is performed by a combination of extensive spectroscopic techniques including 1D- and 2D-NMR experiments (1H, 13C, DEPT, COSY, NOESY, TOCSY, HSQC, HMBC) and mass spectrometry (FAB-MS HRESIMS). The bioassays have been mainly carried out in the field of cancerology and inflammation, two closely related areas, and also in the field of immunology with recent literature results on Quillaja saponins in order to explore some structure/activity relationships. The more recent results of the author's laboratory will be presented with examples of saponins from the tropical plant biodiversity (Pittosporaceae, Polygalaceae, Mimosaceae, Sapindaceae, Apiaceae, Dioscoreaceae, and Asparagaceae). Furthermore, some new trends reported in the literature will be briefly reviewed concerning dereplication, and metabolomic approachs which are currently of considerable importance in the field of natural product discovery. PMID:26521655

  19. Functional Activity of Antibodies against the Recombinant OpaJ Protein from Neisseria meningitidis

    PubMed Central

    de Jonge, M. I.; Vidarsson, G.; van Dijken, H. H.; Hoogerhout, P.; van Alphen, L.; Dankert, J.; van der Ley, P.

    2003-01-01

    The opacity proteins belong to the major outer membrane proteins of the pathogenic Neisseria and are involved in adhesion and invasion. We studied the functional activity of antibodies raised against the OpaJ protein from strain H44/76. Recombinant OpaJ protein was obtained from Escherichia coli in two different ways: cytoplasmic expression in the form of inclusion bodies followed by purification and refolding and cell surface expression followed by isolation of outer membrane complexes (OMCs). Immunization with purified protein and Quillaja saponin A (QuilA) induced high levels of Opa-specific antibodies, whereas the E. coli OMC preparations generally induced lower levels of antibodies. Two chimeric Opa proteins, hybrids between OpaB and OpaJ, were generated to demonstrate that the hypervariable region 2 is immunodominant. Denatured OpaJ with QuilA induced high levels of immunoglobulin G2a (IgG2a) in addition to IgG1, whereas refolded OpaJ with QuilA induced IgG1 exclusively. These sera did not induce significant complement-mediated killing. However, all sera blocked the interaction of OpaJ-expressing bacteria to CEACAM1-transfected cells. In addition, cross-reactive blocking of OpaB-expressing bacteria to both CEACAM1- and CEA-transfected cells was found for all sera. Sera raised against purified OpaJ and against OpaJ-containing meningococcal OMCs also blocked the nonopsonic interaction of Opa-expressing meningococci with human polymorphonuclear leukocytes. PMID:12704102

  20. Crystal structure of 4,6-di­amino-2-sulfanyl­idene-1,2-di­hydro­pyridine-3-carbo­nitrile

    PubMed Central

    Mohamed, Shaaban K.; Akkurt, Mehmet; Singh, Kuldip; Hussein, Bahgat R. M.; Albayati, Mustafa R.

    2014-01-01

    The title compound, C6H6N4S, crystallizes with two independent mol­ecules, A and B, in the asymmetric unit. Both independent mol­ecules are almost planar [maximum deviations of 0.068 (6) Å in mol­ecule A and 0.079 (6) Å in mol­ecule B]. In the crystal, mol­ecules A and B are linked by N—H⋯S, N—H⋯N and C—H⋯S hydrogen bonds, forming a three-dimensional network. PMID:25309298

  1. Growth, pod, and seed yield, and gas exchange of hydroponically grown peanut in response to CO2 enrichment

    NASA Technical Reports Server (NTRS)

    Stanciel, K.; Mortley, D. G.; Hileman, D. R.; Loretan, P. A.; Bonsi, C. K.; Hill, W. A.

    2000-01-01

    The effects of elevated CO2 on growth, pod, and seed yield, and gas exchange of 'Georgia Red' peanut (Arachis hypogaea L.) were evaluated under controlled environmental conditions. Plants were exposed to concentrations of 400 (ambient), 800, and 1200 micromoles mol-1 CO2 in reach-in growth chambers. Foliage fresh and dry weights increased with increased CO2 up to 800 micromoles mol-1, but declined at 1200 micromoles mol-1. The number and the fresh and dry weights of pods also increased with increasing CO2 concentration. However, the yield of immature pods was not significantly influenced by increased CO2. Total seed yield increased 33% from ambient to 800 micromoles mol-1 CO2, and 4% from 800 to 1200 micromoles mol-1 CO2. Harvest index increased with increasing CO2. Branch length increased while specific leaf area decreased linearly as CO2 increased from ambient to 1200 micromoles mol-1. Net photosynthetic rate was highest among plants grown at 800 micromoles mol-1. Stomatal conductance decreased with increased CO2. Carboxylation efficiency was similar among plants grown at 400 and 800 micromoles mol-1 and decreased at 1200 micromoles mol-1 CO2. These results suggest that CO2 enrichment from 400 to 800 micromoles mol-1 had positive effects on peanut growth and yield, but above 800 micromoles mol-1 enrichment seed yield increased only marginally.

  2. 5,5′-Bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole)

    PubMed Central

    Wang, Haitao; Jia, Xiaoshi; Qu, Songnan; Bai, Binglian; Li, Min

    2011-01-01

    The title mol­ecule, C24H14N4O2, lies on an inversion centre and the asymmetric unit containg one half-mol­ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36 (6)°. These mol­ecules are π-stacked along the crystallographic a axis, with an inter­planar distance of 3.337 (1) Å. Adjacent mol­ecules are slipped from the ‘ideal’ cofacial π-stack in both the long and short mol­ecular axis (the long mol­ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol­ecular center, the short mol­ecular axis is in the mol­ecular plane perpendicular to it). The slip distance along the long mol­ecular axis (S 1) is 7.064 (1) Å, nearly a two-ring-length displacement. The side slip (S 2, along the short mol­ecular axis) is 1.159 (8) Å. PMID:22199854

  3. Allocation of secondary metabolites, photosynthetic capacity, and antioxidant activity of Kacip Fatimah (Labisia pumila Benth) in response to CO2 and light intensity.

    PubMed

    Ibrahim, Mohd Hafiz; Jaafar, Hawa Z E; Karimi, Ehsan; Ghasemzadeh, Ali

    2014-01-01

    A split plot 3 by 4 experiment was designed to investigate and distinguish the relationships among production of secondary metabolites, soluble sugar, phenylalanine ammonia lyase (PAL; EC 4.3.1.5) activity, leaf gas exchange, chlorophyll content, antioxidant activity (DPPH), and lipid peroxidation under three levels of CO2 (400, 800, and 1200 μ mol/mol) and four levels of light intensity (225, 500, 625, and 900 μ mol/m(2)/s) over 15 weeks in Labisia pumila. The production of plant secondary metabolites, sugar, chlorophyll content, antioxidant activity, and malondialdehyde content was influenced by the interactions between CO2 and irradiance. The highest accumulation of secondary metabolites, sugar, maliondialdehyde, and DPPH activity was observed under CO2 at 1200 μ mol/mol + light intensity at 225 μ mol/m(2)/s. Meanwhile, at 400 μ mol/mol CO2 + 900 μ mol/m(2)/s light intensity the production of chlorophyll and maliondialdehyde content was the highest. As CO2 levels increased from 400 to 1200 μ mol/mol the photosynthesis, stomatal conductance, f v /f m (maximum efficiency of photosystem II), and PAL activity were enhanced. The production of secondary metabolites displayed a significant negative relationship with maliondialdehyde indicating lowered oxidative stress under high CO2 and low irradiance improved the production of plant secondary metabolites that simultaneously enhanced the antioxidant activity (DPPH), thus improving the medicinal value of Labisia pumila under this condition.

  4. Growth, pod, and seed yield, and gas exchange of hydroponically grown peanut in response to CO2 enrichment.

    PubMed

    Stanciel, K; Mortley, D G; Hileman, D R; Loretan, P A; Bonsi, C K; Hill, W A

    2000-02-01

    The effects of elevated CO2 on growth, pod, and seed yield, and gas exchange of 'Georgia Red' peanut (Arachis hypogaea L.) were evaluated under controlled environmental conditions. Plants were exposed to concentrations of 400 (ambient), 800, and 1200 micromoles mol-1 CO2 in reach-in growth chambers. Foliage fresh and dry weights increased with increased CO2 up to 800 micromoles mol-1, but declined at 1200 micromoles mol-1. The number and the fresh and dry weights of pods also increased with increasing CO2 concentration. However, the yield of immature pods was not significantly influenced by increased CO2. Total seed yield increased 33% from ambient to 800 micromoles mol-1 CO2, and 4% from 800 to 1200 micromoles mol-1 CO2. Harvest index increased with increasing CO2. Branch length increased while specific leaf area decreased linearly as CO2 increased from ambient to 1200 micromoles mol-1. Net photosynthetic rate was highest among plants grown at 800 micromoles mol-1. Stomatal conductance decreased with increased CO2. Carboxylation efficiency was similar among plants grown at 400 and 800 micromoles mol-1 and decreased at 1200 micromoles mol-1 CO2. These results suggest that CO2 enrichment from 400 to 800 micromoles mol-1 had positive effects on peanut growth and yield, but above 800 micromoles mol-1 enrichment seed yield increased only marginally.

  5. The nutritional effect of Moringa oleifera fresh leaves as feed supplement on Rhode Island Red hen egg production and quality.

    PubMed

    Abou-Elezz Fouad Mohammed, Khaled; Sarmiento-Franco, Luis; Santos-Ricalde, Ronald; Solorio-Sanchez, Javier Francisco

    2012-06-01

    This study aimed to evaluate the potential of Moringa oleifera fresh leaves (MOL) as feed supplement on the performance and egg quality of Rhode Island Red (RIR) hens under the tropical conditions of Yucatan, Mexico. Forty-eight RIR hens were allocated in 12 floor pen replicates each with four birds. Thereafter, the replicates were divided into three groups which were corresponded to ad libitum feed (control), ad libitum feed supplemented with MOL T1 (AL + MOL) and restricted feed amount (20% lower than control) with MOL T2 (RCD + MOL), respectively. T1 (AL + MOL) had higher egg laying rate (71.4% versus 66.6%), higher daily egg mass production (45.4 versus 41.9 g/day), lower feed intake (121.3 versus 127.5 g/day) and better feed conversion ratio (2.8 versus 3.2 g feed:g egg) versus control. T2 / (RCD + MOL) had lower values of body weight, egg laying rate, egg weight and egg mass, and recorded better feed conversion ratio than the control group. The control group recorded a higher percentage of pecked eggs versus T1 and T2 (6.5% versus 1.2% and 2.0 %). Similar intake of MOL (3.1 and 3.4 g DM/day) was recorded in T1 (AL + MOL) and T2 (RCD + MOL). Yolk color was improved significantly in T1 (AL + MOL) than both control and T2 (RCD + MOL), while T2 (RCD + MOL) had eggs with lower yolk and higher albumen percentages than the other two ad libitum groups. The results suggest that MOL could be used successfully as sustainable tropical feed resource for RIR hens.

  6. Carbon dioxide interactions with irradiance and temperature in potatoes

    NASA Astrophysics Data System (ADS)

    Cao, W.; Tibbitts, T. W.; Wheeler, R. M.

    1994-11-01

    Separate controlled environment studies were conducted to determine the interaction of CO2 with irradiance and interaction of CO2 with temperature on growth of three potato cultivars. In the first study, an elevated CO2 concentration of 1000 μmol mol-1 and an ambient CO2 of 350 μmol mol-1 were maintained at the photosynthetic photon fluxes (PPF) of 17 and 34 mol m-2 d-1 with 12 h photoperiod, and at the PPF of 34 and 68 mol m-2 d-1 with 24 h photoperiod (400 and 800 μmol m-2 s-1 PPF at each photoperiod). Tuber and total dry weights of 90-day old potatoes were significantly increased with CO2 enrichment, but the CO2 stimulation was less with higher PPF and longer photoperiod. Shoot dry weight was affected more by photoperiod than by PPF and CO2 concentrations. The elevated CO2 concentration increased leaf CO2 assimilation rates and decreased stomatal conductance with 12 h photoperiod, but had only a marginal effect with 24 h photoperiod. In the second study, four CO2 concentrations of 500, 1000, 1500 and 2000 μmol mol-1 were combined with two air temperature regimes of 16 and 20°C under a 12 h photoperiod. At harvest, 35 days after transplanting, tuber and total dry weights of potatoes reached a maximum with 1000 μmol mol-1 CO2 at 16°C, but continued to increase up to 2000 μmol mol-1 CO2 at 20°C. Plant growth was greater at 20°C than at 16°C under all CO2 concentrations. At 16°C specific leaf weight increased substantially with increasing CO2 concentrations as compared to 500 μmol mol-1 CO2, but increased only slightly at 20°C. This suggests a carbohydrate build-up in the leaves at 16°C temperature that reduces plant response to increased CO2 concentrations. The data in the two studies indicate that a PPF of 34 mol m-2 d-1, 20°C temperature, and 1000-2000 μmol mol-1 CO2 produces optimal tuber yield in potatoes. Current address: MD-RES, Kennedy Space Center, FL 32899.

  7. Effects of CO2 on stomatal conductance: do stomata open at very high CO2 concentrations?

    NASA Technical Reports Server (NTRS)

    Wheeler, R. M.; Mackowiak, C. L.; Yorio, N. C.; Sager, J. C.

    1999-01-01

    Potato and wheat plants were grown for 50 d at 400, 1000 and 10000 micromoles mol-1 carbon dioxide (CO2). and sweetpotato and soybean were grown at 1000 micromoles mol-1 CO2 in controlled environment chambers to study stomatal conductance and plant water use. Lighting was provided with fluorescent lamps as a 12 h photoperiod with 300 micromoles m-2 s-1 PAR. Mid-day stomatal conductances for potato were greatest at 400 and 10000 micromoles mol-1 and least at 1000 micromoles mol-1 CO2. Mid-day conductances for wheat were greatest at 400 micromoles mol-1 and least at 1000 and 10000 micromoles mol-1 CO2. Mid-dark period conductances for potato were significantly greater at 10000 micromoles mol-1 than at 400 or 1000 micromoles mol-1, whereas dark conductance for wheat was similar in all CO2 treatments. Temporarily changing the CO2 concentration from the native 1000 micromoles mol-1 to 400 micromoles mol-1 increased mid-day conductance for all species, while temporarily changing from 1000 to 10000 micromoles mol-1 also increased conductance for potato and sweetpotato. Temporarily changing the dark period CO2 from 1000 to 10000 micromoles mol-1 increased conductance for potato, soybean and sweetpotato. In all cases, the stomatal responses were reversible, i.e. conductances returned to original rates following temporary changes in CO2 concentration. Canopy water use for potato was greatest at 10000, intermediate at 400, and least at 1000 micromoles mol-1 CO2, whereas canopy water use for wheat was greatest at 400 and similar at 1000 and 10000 micromoles mol-1 CO2. Elevated CO2 treatments (i.e. 1000 and 10000 micromoles mol-1) resulted in increased plant biomass for both wheat and potato relative to 400 micromoles mol-1, and no injurious effects were apparent from the 10000 micromoles mol-1 treatment. Results indicate that super-elevated CO2 (i.e. 10000 micromoles mol-1) can increase stomatal conductance in some species, particularly during the dark period, resulting in

  8. Allocation of Secondary Metabolites, Photosynthetic Capacity, and Antioxidant Activity of Kacip Fatimah (Labisia pumila Benth) in Response to CO2 and Light Intensity

    PubMed Central

    Jaafar, Hawa Z. E.; Karimi, Ehsan; Ghasemzadeh, Ali

    2014-01-01

    A split plot 3 by 4 experiment was designed to investigate and distinguish the relationships among production of secondary metabolites, soluble sugar, phenylalanine ammonia lyase (PAL; EC 4.3.1.5) activity, leaf gas exchange, chlorophyll content, antioxidant activity (DPPH), and lipid peroxidation under three levels of CO2 (400, 800, and 1200 μmol/mol) and four levels of light intensity (225, 500, 625, and 900 μmol/m2/s) over 15 weeks in Labisia pumila. The production of plant secondary metabolites, sugar, chlorophyll content, antioxidant activity, and malondialdehyde content was influenced by the interactions between CO2 and irradiance. The highest accumulation of secondary metabolites, sugar, maliondialdehyde, and DPPH activity was observed under CO2 at 1200 μmol/mol + light intensity at 225 μmol/m2/s. Meanwhile, at 400 μmol/mol CO2 + 900 μmol/m2/s light intensity the production of chlorophyll and maliondialdehyde content was the highest. As CO2 levels increased from 400 to 1200 μmol/mol the photosynthesis, stomatal conductance, fv/fm (maximum efficiency of photosystem II), and PAL activity were enhanced. The production of secondary metabolites displayed a significant negative relationship with maliondialdehyde indicating lowered oxidative stress under high CO2 and low irradiance improved the production of plant secondary metabolites that simultaneously enhanced the antioxidant activity (DPPH), thus improving the medicinal value of Labisia pumila under this condition. PMID:24683336

  9. Improving isobutanol production in metabolically engineered Escherichia coli by co-producing ethanol and modulation of pentose phosphate pathway.

    PubMed

    Liu, Zichun; Liu, Pingping; Xiao, Dongguang; Zhang, Xueli

    2016-06-01

    Redox imbalance has been regarded as the key limitation for anaerobic isobutanol production in metabolically engineered Escherichia coli strains. In this work, the ethanol synthetic pathway was recruited to solve the NADH redundant problem while the pentose phosphate pathway was modulated to solve the NADPH deficient problem for anaerobic isobutanol production. Recruiting the ethanol synthetic pathway in strain AS108 decreased isobutanol yield from 0.66 to 0.29 mol/mol glucose. It was found that there was a negative correlation between aldehyde/alcohol dehydrogenase (AdhE) activity and isobutanol production. Decreasing AdhE activity increased isobutanol yield from 0.29 to 0.6 mol/mol. On the other hand, modulation of the glucose 6-phosphate dehydrogenase gene of the pentose phosphate pathway increased isobutanol yield from 0.29 to 0.41 mol/mol. Combination of these two strategies had a synergistic effect on improving isobutanol production. Isobutanol titer and yield of the best strain ZL021 were 53 mM and 0.74 mol/mol, which were 51 % and 12 % higher than the starting strain AS108, respectively. The total alcohol yield of strain ZL021 was 0.81 mol/mol, which was 23 % higher than strain AS108.

  10. Highly sensitive flow-injection chemiluminescence determination of pyrogallol compounds

    NASA Astrophysics Data System (ADS)

    Kanwal, Shamsa; Fu, Xiaohong; Su, Xingguang

    2009-12-01

    A highly sensitive flow-injection chemiluminescent method for the direct determination of pyrogallol compounds has been developed. Proposed method is based on the enhanced effect of pyrogallol compounds on the chemiluminescence signals of KMnO 4-H 2O 2 system in slightly alkaline medium. Three important pyrogallol compounds, pyrogallic acid, gallic acid and tannic acid, have been detected by this method, and the possible mechanism of the CL reaction is also discussed. The proposed method is simple, convenient, rapid (60 samples h -1), and sensitive, has a linear range of 8 × 10 -10 mol L -1 to 1 × 10 -5 mol L -1, for pyrogallic acid, with a detection limit of 6 × 10 -11 mol L -1, 4 × 10 -8 mol L -1 to 5 × 10 -3 mol L -1 for gallic acid with a detection limit of 9 × 10 -10 mol L -1, and 8 × 10 -8 mol L -1 to 5 × 10 -2 mol L -1 for tannic acid, with a detection limit of 2 × 10 -9 mol L -1, respectively. The relative standard deviation (RSD, n = 15) was 0.8, 1.1 and 1.3% for 5 × 10 -6 mol L -1 pyrogallic acid, gallic acid and tannic acid, respectively. The proposed method was successfully applied to the determination of pyrogallol compounds in tea and coffee samples.

  11. Investigations on the phase equilibria of some hydride ion conducting electrolyte systems and their application for hydrogen monitoring in sodium coolant

    NASA Astrophysics Data System (ADS)

    Joseph, Kitheri; Sujatha, K.; Nagaraj, S.; Mahendran, K. H.; Sridharan, R.; Periaswami, G.; Gnanasekaran, T.

    2005-09-01

    Electrochemical meters for measuring hydrogen levels in liquid sodium need thermodynamically stable hydride ion conducting electrolytes. In order to identify electrolytes that have high hydride ion conductivity, phase diagram of systems consisting of low melting compounds such as CaCl 2-LiCl, SrBr 2-LiBr, SrBr 2-SrHBr and CaBr 2-CaHBr were investigated by differential scanning calorimetry and their phase diagrams established. Using these information and supplementary information on effects of addition of alkaline earth hydride to these systems, potential electrolytes were tested for their use in electrochemical meters. Meters were constructed using electrolytes with (i) 22mol%SrCl 2-12.2mol%CaCl 2-54.5mol%LiCl-11.3mol%CaHCl, (ii) 70mol%LiCl-16mol%CaHCl-14mol%CaCl 2 and (iii) 40mol%CaHBr-60mol%CaBr 2 compositions. Output of meters that had Li ions in liquid phase electrolyte showed non-linearity at low hydrogen levels. Output of meters using CaBr 2-40mol%CaHBr solid showed linearity in the concentration range of 50-250 ppb in sodium.

  12. In situ gas analysis for high pressure applications using property measurements

    NASA Astrophysics Data System (ADS)

    Moeller, J.; Span, R.; Fieback, T.

    2013-10-01

    As the production, distribution, and storage of renewable energy based fuels usually are performed under high pressures and as there is a lack of in situ high pressure gas analysis instruments on the market, the aim of this work was to develop a method for in situ high pressure gas analysis of biogas and hydrogen containing gas mixtures. The analysis is based on in situ measurements of optical, thermo physical, and electromagnetic properties in gas mixtures with newly developed high pressure sensors. This article depicts the calculation of compositions from the measured properties, which is carried out iteratively by using highly accurate equations of state for gas mixtures. The validation of the method consisted of the generation and measurement of several mixtures, of which three are presented herein: a first mixture of 64.9 mol. % methane, 17.1 mol. % carbon dioxide, 9 mol. % helium, and 9 mol. % ethane at 323 K and 423 K in a pressure range from 2.5 MPa to 17 MPa; a second mixture of 93.0 mol. % methane, 4.0 mol. % propane, 2.0 mol. % carbon dioxide, and 1.0 mol. % nitrogen at 303 K, 313 K, and 323 K in a pressure range from 1.2 MPa to 3 MPa; and a third mixture of 64.9 mol. % methane, 30.1 mol. % carbon dioxide, and 5.0 mol. % nitrogen at 303 K, 313 K, and 323 K in a pressure range from 2.5 MPa to 4 MPa. The analysis of the tested gas mixtures showed that with measured density, velocity of sound, and relative permittivity the composition can be determined with deviations below 1.9 mol. %, in most cases even below 1 mol. %. Comparing the calculated compositions with the generated gas mixture, the deviations were in the range of the combined uncertainty of measurement and property models.

  13. N-(2-Chloro-acet-yl)glycine.

    PubMed

    Zhang, Yu-Cheng; Zhang, Xiu-Qin; Wang, Kai; Chen, Qiang

    2013-10-26

    The title compound, C4H6ClNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each mol-ecule, there are N-H⋯O and N-H⋯Cl hydrogen bonds. Both mol-ecules are relatively planar, with the mean plane of the acetamide [N-C(=O)C] group being inclined to the mean plane of the acetate group [C-C(=O)O] by 9.23 (13)° in mol-ecule A and 6.23 (12)° in mol-ecule B. In the crystal, adjacent mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O contacts forming -A-A-A- and -B-B-B- parallel chains propagating along the a-axis direction. PMID:24454136

  14. Building a memory palace in minutes: equivalent memory performance using virtual versus conventional environments with the Method of Loci.

    PubMed

    Legge, Eric L G; Madan, Christopher R; Ng, Enoch T; Caplan, Jeremy B

    2012-11-01

    The Method of Loci (MOL) is an ancient mnemonic strategy used to enhance serial recall. Traditionally, the MOL is carried out by imagining navigating a familiar environment and "placing" the to-be-remembered items in specific locations. For retrieval, the mnemonist re-imagines walking through the environment, "looking" for those items in order. Here we test a novel MOL method, where participants use a briefly studied virtual environment as the basis for the MOL and applied the strategy to 10 lists of 11 unrelated words. When our virtual environments were used, the MOL was as effective, compared to an uninstructed control group, as the traditional MOL where highly familiar environments were used. Thus, at least for naïve participants, a highly detailed environment does not support substantially better memory for verbal serial lists.

  15. Hydrogen production from sugar industry wastes using single-stage photofermentation.

    PubMed

    Keskin, Tugba; Hallenbeck, Patrick C

    2012-05-01

    Beet molasses and black strap are two major waste streams of the sugar industry. They both contain high amounts of sucrose, making them suitable substrates for biological hydrogen production. Photofermentation, usually used to convert organic acids to hydrogen, has the potential capacity to effectively use a variety of feed stocks, including sugars. A comparative study on photofermentative biohydrogen production from beet molasses, black strap, and sucrose was conducted. With yields of 10.5 mol H(2)/mol sucrose for beet molasses (1g/l sugar); 8 mol H(2)/mol sucrose for black strap (1g/l sugar) and 14 mol H(2)/mol sucrose for pure sucrose, a one stage photofermentation system appears promising as an alternative to two-stage systems given the potential savings in energy input and operational costs.

  16. Raman spectroscopic evidence of low temperature stability of D,L-glycolic and L-(+)-lactic acid crystals.

    PubMed

    Mohaček-Grošev, Vlasta; Šoštarić, Vladimir; Maksimović, Aleksandar

    2015-04-01

    Raman and infrared spectra of polycrystalline D,L-glycolic and L-(+) lactic acid are presented and assigned both by an ab initio calculation of normal modes of free conformers and by self-consistent-charge density-functional-theory computational program DFTB+. Temperature dependent Raman spectra from 295 K to 10 K reveal great stability of crystal lattices, since no soft modes and no band splittings that could be attributed to changes of the number of molecules per unit cell were observed. A semiempirical calculation with GULP program was used to estimate the strength of hydrogen bonds in crystals: in glycolic acid they have energies of -0.337 eV/mol, -0.329 eV/mol, -0.262 eV/mol and -0.242 eV/mol, while in lactic acid two hydrogen bonds have energies of -0.283 eV/mol and -0.202 eV/mol.

  17. (E)-1,1-Diphenyl-2-(thio­phen-2-yl­methyl­idene)hydrazine

    PubMed Central

    Cabrera-Vivas, Blanca M.; Flores-Alamo, Marcos; Meléndrez-Luévano, Ruth; Meléndez-Balbuena, Lidia; Ramirez, Juan C.

    2014-01-01

    The asymmetric unit of the title compound, C17H14N2S, consists of two crystallographically independent mol­ecules with similar conformations. The dihedral angles between the phenyl rings are 89.32 (5) and 82.80 (5)° in the two mol­ecules. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming a three-dimensional network. PMID:24527012

  18. Hungary petroleum privatization limited by economic concerns

    SciTech Connect

    Not Available

    1994-07-04

    Once the leading economic hope of eastern Europe, a newly doubt-filled, postelection Hungary is deciding on limited oil privatization amid strategic worries and falling production. Those worries contrast with the bright promise seen in Hungary after the collapse of communism. The paper discusses energy supplies; profile of the former petroleum monopoly, Magyar Olaj es Gaz (MOL); the state owned Mineralimpex; strategic supplies; MOL privatization; post-election politics; and MOL's subsidiaries.

  19. 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodeca­hydro­phenan­threne-1-carboxylic acid

    PubMed Central

    Rao, Xiao-Ping; Song, Zhan-Qian; Shang, Shi-Bin; Wu, Yong

    2009-01-01

    The title compound, C20H32O2, has been isolated from hydrogenated rosin. There are two independent mol­ecules in the asymmetric unit. In each mol­ecule, the cyclo­hexane ring assumes a chair conformation, while the two cyclo­hexene rings adopt half-chair and envelope conformations. Inter­molecular O—H⋯O hydrogen bonding between carboxyl groups links pairs of independent mol­ecules into dimers. PMID:21578396

  20. (E)-Benzaldehyde O-{[3-(pyridin-3-yl)isoxazol-5-yl]meth­yl}oxime

    PubMed Central

    Moreno-Fuquen, Rodolfo; Loaiza, Alix Elena; Diaz-Velandia, John; Kennedy, Alan R.; Morrison, Catriona A.

    2012-01-01

    The asymmetric unit of the title compound, C16H13N3O2, contains two independent mol­ecules in which the pyridine and benzene rings form dihedral angles of 81.7 (2) and 79.8 (2)°, indicating the twist in the mol­ecules. In the crystal, weak C—H⋯N inter­actions link mol­ecules into chains along [100]. PMID:22589944

  1. Germanium-silicon fractionation in a river-influenced continental margin: The Northern Gulf of Mexico

    NASA Astrophysics Data System (ADS)

    Baronas, J. Jotautas; Hammond, Douglas E.; Berelson, William M.; McManus, James; Severmann, Silke

    2016-04-01

    In this study we have sampled the water column and sediments of the Gulf of Mexico to investigate the effects of high riverine terrigenous load and sediment redox conditions on the cycling of Ge and Si. Water column Ge/Si ratios across the Gulf of Mexico continental shelf range from 1.9 to 25 μmol/mol, which is elevated compared to the global ocean value of 0.7 μmol/mol. The Ge enrichment in the Gulf of Mexico seawater is primarily due to anthropogenic contamination of the Mississippi river, which is the main Ge and Si source to the area, and to a smaller extent due to discrimination against Ge during biogenic silica (bSi) production (Ge/Si = 1.2-1.8 μmol/mol), especially by radiolarians and siliceous sponges (Ge/Si = 0.6-1.1 μmol/mol). Most sediment pore waters (Ge/Si = 0.3-4.5 μmol/mol) and sediment incubation experiments (benthic flux Ge/Si = 0.9-1.2 μmol/mol) indicate precipitation of authigenic phases that sequester Ge from pore waters (non-opal sink). This process appears to be independent of oxidation-reduction reactions and suggests that authigenic aluminosilicate formation (reverse weathering) may be the dominant Ge sink in marine sediments. Compilation of previously published data shows that in continental margins, non-opal Ge burial flux is controlled by bSi supply, while in open ocean sediments it is 10-100 times lower and most likely limited by the supply of lithogenic material. We provide a measurement-based estimate of the global non-opal Ge burial flux as 4-32 Mmol yr-1, encompassing the 2-16 Mmol yr-1 needed to keep the global marine Ge cycle at steady state.

  2. Gas phase NMR spectra of N,N-dimethylnitrosamine. Environmental effects on kinetic parameters

    NASA Astrophysics Data System (ADS)

    Chauvel, J. Paul; Leung, Doris Y.; True, Nancy S.

    1984-04-01

    Gas phase 1H NMR spectra of N,N-dimethylnitrosamine are consistent with first order chemical exchange rate constants which are ca. 25 times faster than those observed in neat liquids at corresponding temperatures. The associated kinetic parameters: Eact(∞), 20.5(1.1) kcal mol -1, Δ H‡, 19.7(1.0) kcal mol -1 and Δ G‡, 21.1(0.4) kcal mol -1 are approximately 2.5 kcal mol -1 lower than the most recently reported values for the neat liquid. The observed phase dependence is consistent with a process proceeding via a freely rotating transition state.

  3. Converting amine concentrations

    SciTech Connect

    Carroll, J.J. )

    1994-03-01

    Aqueous solutions of alkanolamines are commonly used solvents and remove acid gas components from natural and synthesis gas. The literature is full of experimental data for these systems and examples of their application. One problem with comparing data from different sources is that different concentration units are used. A BASIC program was written to simplify the conversion process between these common concentration units: weight fraction or mass fraction, X, kg solute/kg solution; mole fraction, x, mol solute/mol solution; molarity, M, mol solute/l solution; and molarity, m, mol solute/kg solvent. A table lists the formulas for converting between these four units. The source code is included.

  4. Crystal structure of ethyl 4-(2-fluoro­phen­yl)-6-methyl-2-sulfanyl­idene-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate

    PubMed Central

    Krishnamurthy, M. S.; Begum, Noor Shahina

    2015-01-01

    The title compound, C14H15FN2O2S, crystallizes with two mol­ecules in the asymmetric unit. In each mol­ecule, the pyrimidine ring adopts a sofa conformation with the sp 3-hybridized C atom forming the flap and the fluoro-substituted ring in an axial position. In the crystal, mol­ecules are linked via N—H⋯S hydrogen bonds, forming chains of R 2 2(8) rings along [100]. In one independent mol­ecule, an intra­molecular C—H⋯O hydrogen bond is observed. PMID:26594430

  5. Ethanol and hydrogen production by two thermophilic, anaerobic bacteria isolated from Icelandic geothermal areas.

    PubMed

    Koskinen, Perttu E P; Beck, Steinar R; Orlygsson, Jóhann; Puhakka, Jaakko A

    2008-11-01

    Microbial fermentations are potential producers of sustainable energy carriers. In this study, ethanol and hydrogen production was studied by two thermophilic bacteria (strain AK15 and AK17) isolated from geothermal springs in Iceland. Strain AK15 was affiliated with Clostridium uzonii (98.8%), while AK17 was affiliated with Thermoanaerobacterium aciditolerans (99.2%) based on the 16S rRNA gene sequence analysis. Both strains fermented a wide variety of sugar residues typically found in lignocellulosic materials, and some polysaccharides. In the batch cultivations, strain AK17 produced ethanol from glucose and xylose fermentations of up to 1.6 mol-EtOH/mol-glucose (80% of the theoretical maximum) and 1.1 mol-EtOH/mol-xylose (66%), respectively. The hydrogen yields by AK17 were up to 1.2 mol-H2/ mol-glucose (30% of the theoretical maximum) and 1.0 mol-H2/mol-xylose (30%). The strain AK15 produced hydrogen as the main fermentation product from glucose (up to 1.9 mol-H2/mol-glucose [48%]) and xylose (1.1 mol-H2/mol-xylose [33%]). The strain AK17 tolerated exogenously added ethanol up to 4% (v/v). The ethanol and hydrogen production performance from glucose by a co-culture of the strains AK15 and AK17 was studied in a continuous-flow bioreactor at 60 degrees C. Stable and continuous ethanol and hydrogen co-production was achieved with ethanol yield of 1.35 mol-EtOH/mol-glucose, and with the hydrogen production rate of 6.1 mmol/h/L (H2 yield of 0.80 mol-H2/mol-glucose). PCR-DGGE analysis revealed that the AK17 became the dominant bacterium in the bioreactor. In conclusion, strain AK17 is a promising strain for the co-production of ethanol and hydrogen with a wide substrate utilization spectrum, relatively high ethanol tolerance, and ethanol yields among the highest reported for thermoanaerobes.

  6. N-[1-(1H-Pyrrol-2-yl)ethyl­idene]aniline

    PubMed Central

    Su, Bi-Yun; Li, Lei; Wang, Jia-Xiang; Li, Xuan-Yan

    2012-01-01

    There are two independent mol­ecules in the asymmetric unit of the title compound, C12H12N2, in which the pyrrole and benzene rings form dihedral angles of 72.37 (7) and 82.34 (8)°. The imino N—C bond lengths in the two mol­ecules are equal [1.286 (2) Å] and indicate C=N character. In the crystal, each mol­ecule forms a dimer with an inversion-related mol­ecule through a pair of classical N—H⋯N hydrogen bonds. PMID:23125684

  7. Synergization of silicone with developed crosslinking to soy-based polyurethane foam matrix

    NASA Astrophysics Data System (ADS)

    Elvistia Firdaus, Flora

    2014-06-01

    Flexible polyurethane foam obtained from reaction of soybased polyol with TDI:MDI (80:20), and surfactant. The goal of this research is to determine the synergization effect of silicone with low molecular alcohols; methanol and ethylene glycol (EG) in soy-polyurethane formula on holding moisture of foams to density, foam solutions capacity, and cellular morphology. The optimized of polyol was achieved by ratio of epoxide/methanol 1:6 (mol/mol), and epoxide/EG 1:3 (mol/mol). It was found silicone surfactant can minimize solution absorbency in polyurethane foam matrix.

  8. Ethyl 1-(2-hy­droxy­eth­yl)-2-p-tolyl-1H-benzimidazole-5-carboxyl­ate

    PubMed Central

    Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Wahab, Habibah A; Goh, Jia Hao; Fun, Hoong-Kun

    2010-01-01

    The asymmetric unit of the title compound, C19H20N2O3, contains two mol­ecules (A and B) with slightly different orientations of the ethyl groups with respect to the attached carboxyl­ate groups. Intra­molecular C—H⋯O hydrogen bonds generate S(8) ring motifs in both mol­ecules A and B. In each mol­ecule, the benzimidazole ring system is essentially planar, with maximum deviations of 0.023 (1) and 0.020 (1) Å, respectively, for mol­ecules A and B. The dihedral angle between the benzimidazole ring system and the phenyl ring is 37.34 (5)° for mol­ecule A and 42.42 (5)° for mol­ecule B. In the crystal, O—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into [100] columns with a cross-section of two-mol­ecule by two-mol­ecule wide, and further stabilization is provided by weak C—H⋯π and π–π inter­actions [centroid separations = 3.5207 (7) and 3.6314 (8) Å]. PMID:21587829

  9. (3S,7R)-7,14,16-Trihy­droxy-3-methyl-3,4,5,6,7,8,9,10,11,12-deca­hydro-1H-2-benzoxacyclo­tetra­decin-1-one.

    PubMed Central

    Drzymala, Sarah; Kraus, Werner; Emmerling, Franziska; Koch, Matthias

    2012-01-01

    The asymmetric unit of the title compound, C18H26O5, which is known as α-zearalanol, contains two mol­ecules having the same conformation, with a r.m.s. deviation of less than 0.03 Å for all non-H atoms. In each independent mol­ecule, an intra­molecular O—H⋯O hydrogen bond stabilizes the mol­ecular conformation. In the crystal, O—H⋯O hydrogen bonds link the mol­ecules, forming infinite chains along [110] and [1-10]. PMID:23284405

  10. Thermal Conductivity of Alumina-Toughened Zirconia Composites

    NASA Technical Reports Server (NTRS)

    Bansal, Narottam P.; Zhu, Dong-Ming

    2003-01-01

    10-mol% yttria-stabilized zirconia (10YSZ)-alumina composites containing 0 to 30 mol% alumina were fabricated by hot pressing at 1500 C in vacuum. Thermal conductivity of the composites, determined at various temperatures using a steady-state laser heat flux technique, increased with increase in alumina content. Composites containing 0, 5, and 10-mol% alumina did not show any change in thermal conductivity with temperature. However, those containing 20 and 30-mol% alumina showed a decrease in thermal conductivity with increase in temperature. The measured values of thermal conductivity were in good agreement with those calculated from simple rule of mixtures.

  11. Effect of temperature on Candida antartica lipase B activity in the kinetic resolution of acebutolol

    NASA Astrophysics Data System (ADS)

    Rajin, Mariani; Kamaruddin, A. H.

    2016-06-01

    Thermodynamic studies of free Candida antartica lipase B in kinetic resolution of acebutolol have been carried out to characterize the temperature effects towards enzyme stability and activity. A decreased in reaction rate was observed in temperature above 40oC. Thermodynamic studies on lipase deactivation exhibited a first-order kinetic pattern. The activation and deactivation energies were 39.63 kJ/mol and 54.90 kJ/mol, respectively. The enthalpy and entropy of the lipase deactivation were found to be 52.12 kJ/mol and -0.18 kJ/mol, respectively.

  12. 2-(Anthracen-9-yl)-10-meth-oxy-benzo[h]quinoline acetone hemisolvate.

    PubMed

    Dong, Zhenming; Liu, Bo; Cui, Xinxin; Liu, Yufang

    2012-08-01

    The asymmetric unit of the title structure, C(28)H(19)NO·0.5C(3)H(6)O, comprises one 2-(anthracen-9-yl)-10-meth-oxy-benzo[h]-quinoline mol-ecule and an acteone mol-ecule with an occupany of 0.5. The solvent mol-ecule is disordered around a centre of symmetry. Its occupancy was determined from NMR data and kept fixed during the refinement. The two conjugated ring systems of the mol-ecule are almost perpendicular to each other; the inter-planar angle between the anthracene and quinoline ring systems is 84.9 (2)°. PMID:22904968

  13. Tricyclo­[6.2.1.02,7]undeca-4,9-diene-3,6-dione

    PubMed Central

    Wang, Chongchen

    2008-01-01

    The title compound, C11H10O2, crystallizes with two independent mol­ecules in the asymmetric unit. In one mol­ecule, the dihedral angle between the mean planes of the C—C=C—C group of the diene unit and essentially planar cyclo­hexene ring is 51.07 (9)°, while in the other mol­ecule it is 54.49 (12)°. In the crystal structure, weak inter­molecular C—H⋯O inter­actions link the mol­ecules into columns along the b axis. PMID:21201200

  14. Ethyl 6-(4-meth­oxy­phen­yl)-2-oxo-4-phenyl­cyclo­hex-3-ene­carboxyl­ate

    PubMed Central

    Fun, Hoong-Kun; Farhadikoutenaei, Abbas; Sarojini, B. K.; Mohan, B. J.; Narayana, B.

    2012-01-01

    The asymmetric unit of the title compound, C22H22O4, consists of two independent mol­ecules (A and B). The cyclo­hexene rings adopt slightly distorted sofa conformations in both mol­ecules. The dihedral angles between the benzene rings are 74.16 (13) and 71.85 (13)° in mol­ecules A and B, respectively. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into a ribbon-like structure along the b axis. Weak C—H⋯π inter­actions are also observed. PMID:22969665

  15. 4′-(4-Fluoro­phen­yl)-1′-methyl­dispiro­[indane-2,2′-pyrrolidine-3′,2′′-indane]-1,3,1′′-trione methanol hemisolvate

    PubMed Central

    Ali, Mohamed Ashraf; Manogaran, Elumalai; Choon, Tan Soo; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul

    2013-01-01

    The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent mol­ecules and a one methanol solvent mol­ecule. The methanol mol­ecule is O—H⋯O hydrogen bonded to one of the independent mol­ecules. The pyrrolidine rings in both mol­ecules adopt half-chair conformations, while the cyclo­pentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06 (7)° in one independent mol­ecule and 31.16 (8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35 (6) and 85.87 (7)° with the indane group benzene rings in one mol­ecule, and 72.78 (8) and 77.27 (8)° in the other. In each mol­ecule, a weak intra­molecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, weak C—H⋯O, C—H⋯N and C—H⋯F hydrogen bonds link the mol­ecules into a three-dimensional network. PMID:23723896

  16. Li corrosion resistant glasses for headers in ambient temperature Li batteries

    DOEpatents

    Hellstrom, E.E.; Watkins, R.D.

    1985-10-11

    Glass compositions containing 10 to 50 mol% CaO, 10 to 50 mol% Al/sub 2/O/sub 3/, 30 to 60 mol% B/sub 2/O/sub 3/, and 0 to 30 mol% MgO are provided. These compositions are capable of forming a stable glass-to-metal seal possessing electrical insulating properties for use in a lithium battery. Also provided are lithium cells containing a stainless steel body and molybdenum center pin electrically insulated by means of a seal produced according to the invention.

  17. Crystal structure of (E)-2-{[(4-anilinophen­yl)imino]­meth­yl}phenol

    PubMed Central

    Faizi, Md. Serajul Haque; Iskenderov, Turganbay S.; Sharkina, Natalia O.

    2015-01-01

    The title compound, C19H16N2O, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. There is an intra­molecular O—H⋯N hydrogen bond in each mol­ecule with the phenol ring being inclined to the central benzene ring by 4.93 (14) and 7.12 (14)° in mol­ecules A and B, respectively. The conformation of the two mol­ecules differs essentially in the orientation of the terminal amino­phenyl ring with respect to the central benzene ring; this dihedral angle is 50.51 (4)° in mol­ecule A and 54.61 (14)° in mol­ecule B. The two outer aromatic rings are inclined to one another by 51.39 (14) and 49.88 (14)° in mol­ecules A and B, respectively. In the crystal, mol­ecules are connected by N—H⋯O hydrogen bonds generating –A-B–A–B– zigzag chains extending along [010]. The chains are linked via C—H⋯π inter­actions involving neighbouring A mol­ecules, forming slabs lying parallel to (100). PMID:25705442

  18. Dynamic NMR study of the hindered Pt-N(bipyridine) rotation in metal-directed self-assembled macrocycles.

    PubMed

    Tárkányi, Gábor; Jude, Hershel; Pálinkás, Gábor; Stang, Peter J

    2005-10-27

    [reaction: see text] The activation parameters for the hindered Pt-N(bipyridyl) rotation observed for a self-assembled rectangle and triangle have been investigated by temperature-dependent and selective inversion recovery (SIR) NMR spectroscopy. The enthalpy of activation (DeltaH) and change in entropy (DeltaS) were determined to be +52.2 kJ/mol and -58.2 J/mol.K for the rectangle and +59.1 kJ/mol and -71.8 J/mol.K for the triangle, respectively, by SIR.

  19. Comparative evaluation of antiplatelet effect of lycopene with aspirin and the effect of their combination on platelet aggregation: An in vitro study

    PubMed Central

    Sawardekar, Swapna B.; Patel, Tejal C.; Uchil, Dinesh

    2016-01-01

    Introduction: The objective was to compare antiplatelet effect of lycopene with aspirin and to study effect of combination of the two on platelet aggregation in vitro, using platelets from healthy volunteers. Materials and Methods: Platelets were harvested; platelet count of platelet-rich plasma adjusted to 2.5 Χ 105/μL. Aspirin (140 μmol/L) and lycopene (4, 6, 8, 10, and 12 μmol/L) were studied in vitro against adenosine-5’- diphosphate (ADP) (2.5 μM/L) and collagen Results: All the concentrations of lycopene (4–12 μmol/L) exhibited reduction in maximum platelet aggregation induced by aggregating agents ADP and collagen (P < 0.01 vs. vehicle) and were comparable with aspirin. Lycopene at concentration 10 μmol/L showed maximum platelet inhibition (47.05% ± 19.56%) against ADP, whereas lycopene at concentration 8 μmol/L showed maximum platelet inhibition (54.26% ± 30.71%) against collagen. Four μmol/L of lycopene combined with 140 μmol/L and 70 μmol/L aspirin showed greater inhibition of platelets as compared to aspirin 140 μmol/L alone, against both ADP and collagen. Conclusion: The study favorably compares lycopene and aspirin with respect to their antiplatelet activities against ADP and collagen. Lycopene can be considered as a potential target for modifying the thrombotic and pro-inflammatory events associated with platelet activation. PMID:26997718

  20. 1,1′:4′,1′′-Terphenyl-2′,5′-dicarb­oxy­lic acid dimethyl sulfoxide-d 6 disolvate

    PubMed Central

    Pop, Lucian C.; Preite, Marcelo; Manriquez, Juan Manuel; Vega, Andrés; Chavez, Ivonne

    2012-01-01

    The asymmetric unit of the title solvate, C20H14O4·2C2D6OS, contains half of the substituted terephthalic acid mol­ecule and one solvent mol­ecule. The centroid of the central benzene ring in the acid mol­ecule is coincident with a crystallographic inversion center. Neither the carboxyl nor the phenyl substituents are coplanar with the central aromatic ring, showing dihedral angles of 53.18 (11) and 47.83 (11)°, respectively. The dimethyl sulfoxide solvent mol­ecules are hydrogen bonded to the carb­oxy­lic acid groups. PMID:22606132

  1. Vasorelaxation induced by methyl cinnamate, the major constituent of the essential oil of Ocimum micranthum, in rat isolated aorta.

    PubMed

    Vasconcelos-Silva, Alfredo Augusto; Lima, Francisco José Batista de; Brito, Teresinha Silva de; Lahlou, Saad; Magalhães, Pedro Jorge Caldas

    2014-10-01

    The aim of the present study was to investigate the vascular effects of the E-isomer of methyl cinnamate (E-MC) in rat isolated aortic rings and the putative mechanisms underlying these effects. At 1-3000 μmol/L, E-MC concentration-dependently relaxed endothelium-intact aortic preparations that had been precontracted with phenylephrine (PHE; 1 μmol/L), with an IC50 value (geometric mean) of 877.6 μmol/L (95% confidence interval (CI) 784.1-982.2 μmol/L). These vasorelaxant effects of E-MC remained unchanged after removal of the vascular endothelium (IC50 725.5 μmol/L; 95% CI 546.4-963.6 μmol/L) and pretreatment with 100 μmol/L N(G) -nitro-l-arginine methyl ester (IC50 749.0 μmol/L; 95% CI 557.8-1005.7 μmol/L) or 10 μmol/L 1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one (IC50 837.2 μmol/L; 95% CI 511.4-1370.5 μmol/L). Over the concentration range 1-3000 μmol/L, E-MC relaxed K(+) -induced contractions in mesenteric artery preparations (IC50 314.5 μmol/L; 95% CI 141.9-697.0 μmol/L) with greater potency than in aortic preparations (IC50 1144.7 μmol/L; 95% CI 823.2-1591.9 μmol/L). In the presence of a saturating contractile concentration of K(+) (150 mmol/L) in Ca(2+) -containing medium combined with 3 μmol/L PHE, 1000 μmol/L E-MC only partially reversed the contractile response. In contrast, under similar conditions, E-MC nearly fully relaxed PHE-induced contractions in aortic rings in a Ba(2+) -containing medium. In preparations that were maintained under Ca(2+) -free conditions, 600 and 1000 μmol/L E-MC significantly reduced the contractions induced by exogenous Ca(2+) or Ba(2+) in KCl-precontracted preparations, but not in PHE-precontracted preparations (in the presence of 1 μmol/L verapamil). In addition, E-MC (1-3000 μmol/L) concentration-dependently relaxed the contractions induced by 2 mmol/L sodium orthovanadate. Based on these observations, E-MC-induced endothelium-independent vasorelaxant effects appear to be

  2. Crystal structure of a tetra­kis-substituted pyrazine compound: 2,3,5,6-tetra­kis­(bromo­meth­yl)pyrazine1

    PubMed Central

    Assoumatine, Tokouré; Stoeckli-Evans, Helen

    2014-01-01

    The title compound, C8H8Br4N2, crystallizes in the enanti­omorphic-defining space group P41212 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-mol­ecules; the whole mol­ecules (A and B) are generated by twofold rotation symmetry. In mol­ecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in mol­ecule B, the twofold rotation axis lies in the plane of the pyrazine ring bis­ecting the C—C aromatic bonds. The two mol­ecules are pseudo-mirror images of one another, and the best fit of the two mol­ecules was obtained for inverted mol­ecule B on mol­ecule A, with an r.m.s. deviation of 0.1048 Å and a maximum deviation of any two equivalent atoms of 0.2246 Å. In the crystal, the A mol­ecules are linked by weak C—H⋯Br hydrogen bonds and Br⋯Br inter­actions [3.524 (3) Å], forming a three-dimensional framework. The B mol­ecules are also linked by weak C—H⋯Br hydrogen bonds and Br⋯Br inter­actions [3.548 (3) Å], forming a three-dimensional network that inter­penetrates the network of A mol­ecules. PMID:25249852

  3. Crop production data for bioregenerative life support: Observations from testing at NASA's Kennedy Space Center

    NASA Astrophysics Data System (ADS)

    Wheeler, R. M.; Mackowiak, C. L.; Stutte, G. W.; Yorio, N. C.; Ruffe, L. M.; Sager, J. C.; Knott, W. M.

    NASA s Biomass Production Chamber BPC at Kennedy Space Center was decommissioned ca 1998 but in the preceding decade several crop tests were conducted that have not been reported in the open literature These included monoculture studies with wheat soybean potato and tomato For each of these studies 20 m 2 of crops were grown in an atmospherically closed chamber 113 m 3 vol using a nutrient film hydroponic technique along with elevated CO 2 1000 or 1200 mu mol mol -1 Canopy light PAR levels ranged from 30 to 85 mol m -2 d -1 depending on the crop and selected photoperiod Total biomass DM productivities reached 40 g m -2 d -1 for wheat 16 g m -2 d -1 for soybean 33 g m -2 d -1 for potato and 20 g m -2 d -1 for tomato Edible biomass DM productivities reached 13 g m -2 d -1 for wheat 6 g m -2 d -1 for soybean 20 g m -2 d -1 for potato and 10 g m -2 d -1 for tomato The highest radiation use efficiencies for biomass were 0 60 g DM mol -1 PAR for wheat 0 50 g mol -1 for soybean 0 95 g mol -1 for potato and 0 51 g mol -1 for tomato The highest radiation use efficiencies for edible biomass were 0 22 g DM mol -1 for wheat 0 18 g mol -1 for soybean 0 58 g mol -1 for potato and 0 25 g mol -1 for tomato Use of transplanting cycles or spacing techniques to reduce open gaps between plants early in growth would have improved productivities and radiation use efficiencies for soybeans potatoes and

  4. Inclusion of phytogenic blends in different nutrient density diets of meat-type ducks.

    PubMed

    Gheisar, Mohsen Mohammadi; Im, Yong Woon; Lee, Hae Hyoung; Choi, Yang Il; Kim, In Ho

    2015-12-01

    A total of 160 1-day-old ducklings (average initial body weight of 53 g), were used in a 42-d feeding trial to evaluate the effects of reducing nutrient density of diets, and supplementing the diets with a phytogenic blend (quillaja, anise, and thyme) on their growth, carcass quality, and nutrient digestibility. After checking body weight on d 1, the birds were sorted into pens with 5 birds/pen and 8 pens/treatment. The treatments were: T1, Basal diet; T2, T1+150 ppm phytogenic blend; T3, T1-(1% CP, 0.04% Lys, 0.05% Met+Cys, 0.02% Ca, and 0.02% P, and 50 kcal ME); T4, T3+150 ppm phytogenic blend. The results indicated that reducing nutrient density of the diets had an adverse effect (P<0.05) on body weight gain (BWG) on d 1 to 21, d 21 to 42, and the overall experimental period. Supplementing the diets with the phytogenic blend improved (P<0.05) BWG and feed conversion ratio (FCR) on d 21 to 42 and the overall experimental period. Feed intake was not affected by treatments. Low nutrient density diets increased (P<0.05) the cooking loss percentage of breast meat. Supplementing the diets with the phytogenic blend decreased (P<0.05) the lightness of breast meat. The percentage of drip loss was influenced (P<0.05) by nutrient density and the phytogenic blend on d 1 and d 7. The relative weights of breast meat, abdominal fat, gizzard, liver, spleen, and bursa of Fabricius, pH, and TBARS values were not affected by the treatments. The digestibility of dry matter, energy, nitrogen, ADF, and NDF was decreased (P<0.05) by reducing nutrients density of the diets, but addition of the phytogenic blend alleviated (P<0.05) the negative effects of lowering the nutrient density. The results indicated that the ducks fed high nutrient density diets supplemented with the phytogenic blend showed higher BWG and nutrient digestibility and lower FCR, cooking loss, drip loss, and TBARS value, without any negative effect on meat quality and relative organs weights. PMID:26475071

  5. Immunisation of Sheep with Bovine Viral Diarrhoea Virus, E2 Protein Using a Freeze-Dried Hollow Silica Mesoporous Nanoparticle Formulation.

    PubMed

    Mahony, Donna; Mody, Karishma T; Cavallaro, Antonino S; Hu, Qiuhong; Mahony, Timothy J; Qiao, Shizhang; Mitter, Neena

    2015-01-01

    Bovine viral diarrhoea virus 1 (BVDV-1) is arguably the most important viral disease of cattle. It is associated with reproductive, respiratory and chronic diseases in cattle across the world. In this study we have investigated the capacity of the major immunological determinant of BVDV-1, the E2 protein combined with hollow type mesoporous silica nanoparticles with surface amino functionalisation (HMSA), to stimulate immune responses in sheep. The current work also investigated the immunogenicity of the E2 nanoformulation before and after freeze-drying processes. The optimal excipient formulation for freeze-drying of the E2 nanoformulation was determined to be 5% trehalose and 1% glycine. This excipient formulation preserved both the E2 protein integrity and HMSA particle structure. Sheep were immunised three times at three week intervals by subcutaneous injection with 500 μg E2 adsorbed to 6.2 mg HMSA as either a non-freeze-dried or freeze-dried nanoformulation. The capacity of both nanovaccine formulations to generate humoral (antibody) and cell-mediated responses in sheep were compared to the responses in sheep immunisation with Opti-E2 (500 μg) together with the conventional adjuvant Quil-A (1 mg), a saponin from the Molina tree (Quillaja saponira). The level of the antibody responses detected to both the non-freeze-dried and freeze-dried Opti-E2/HMSA nanoformulations were similar to those obtained for Opti-E2 plus Quil-A, demonstrating the E2 nanoformulations were immunogenic in a large animal, and freeze-drying did not affect the immunogenicity of the E2 antigen. Importantly, it was demonstrated that the long term cell-mediated immune responses were detectable up to four months after immunisation. The cell-mediated immune responses were consistently high in all sheep immunised with the freeze-dried Opti-E2/HMSA nanovaccine formulation (>2,290 SFU/million cells) compared to the non-freeze-dried nanovaccine formulation (213-500 SFU/million cells). This study

  6. Matrix-M™ Adjuvant Induces Local Recruitment, Activation and Maturation of Central Immune Cells in Absence of Antigen

    PubMed Central

    Reimer, Jenny M.; Karlsson, Karin H.; Lövgren-Bengtsson, Karin; Magnusson, Sofia E.; Fuentes, Alexis; Stertman, Linda

    2012-01-01

    Saponin-based adjuvants are widely used to enhance humoral and cellular immune responses towards vaccine antigens, although it is not yet completely known how they mediate their stimulatory effects. The aim of this study was to elucidate the mechanism of action of adjuvant Matrix-M™ without antigen and Alum was used as reference adjuvant. Adjuvant Matrix-M™ is comprised of 40 nm nanoparticles composed of Quillaja saponins, cholesterol and phospholipid. BALB/c mice were subcutaneously injected once with, 3, 12 or 30 µg of Matrix-M™, resulting in recruitment of leukocytes to draining lymph nodes (dLNs) and spleen 48 h post treatment. Flow cytometry analysis identified CD11b+ Gr-1high granulocytes as the cell population increasing most in dLNs and spleen. Additionally, dendritic cells, F4/80int cells, T-, B- and NK-cells were recruited to dLNs and in spleen the number of F4/80int cells, and to some extent, B cells and dendritic cells, increased. Elevated levels of early activation marker CD69 were detected on T-, B- and NK-cells, CD11b+ Gr-1high cells, F4/80int cells and dendritic cells in dLNs. In spleen CD69 was mainly up-regulated on NK cells. B cells and dendritic cells in dLNs and spleen showed an increased expression of the co-stimulatory molecule CD86 and dendritic cells in dLNs expressed elevated levels of MHC class II. The high-dose (30 µg) of Matrix-M™ induced detectable serum levels of IL-6 and MIP-1β 4 h post administration, most likely representing spillover of locally produced cytokines. A lesser increase of IL-6 in serum after administration of 12 µg Matrix-M™ was also observed. In conclusion, early immunostimulatory properties were demonstrated by Matrix-M™ alone, as therapeutic doses resulted in a local transient immune response with recruitment and activation of central immune cells to dLNs. These effects may play a role in enhancing uptake and presentation of vaccine antigens to elicit a competent immune response. PMID:22844480

  7. Silica Vesicle Nanovaccine Formulations Stimulate Long-Term Immune Responses to the Bovine Viral Diarrhoea Virus E2 Protein

    PubMed Central

    Mody, Karishma T.; Mahony, Donna; Cavallaro, Antonino S.; Zhang, Jun; Zhang, Bing; Mahony, Timothy J.; Yu, Chengzhong; Mitter, Neena

    2015-01-01

    Bovine Viral Diarrhoea Virus (BVDV) is one of the most serious pathogen, which causes tremendous economic loss to the cattle industry worldwide, meriting the development of improved subunit vaccines. Structural glycoprotein E2 is reported to be a major immunogenic determinant of BVDV virion. We have developed a novel hollow silica vesicles (SV) based platform to administer BVDV-1 Escherichia coli-expressed optimised E2 (oE2) antigen as a nanovaccine formulation. The SV-140 vesicles (diameter 50 nm, wall thickness 6 nm, perforated by pores of entrance size 16 nm and total pore volume of 0.934 cm3g-1) have proven to be ideal candidates to load oE2 antigen and generate immune response. The current study for the first time demonstrates the ability of freeze-dried (FD) as well as non-FD oE2/SV140 nanovaccine formulation to induce long-term balanced antibody and cell mediated memory responses for at least 6 months with a shortened dosing regimen of two doses in small animal model. The in vivo ability of oE2 (100 μg)/SV-140 (500 μg) and FD oE2 (100 μg)/SV-140 (500 μg) to induce long-term immunity was compared to immunisation with oE2 (100 μg) together with the conventional adjuvant Quil-A from the Quillaja saponira (10 μg) in mice. The oE2/SV-140 as well as the FD oE2/SV-140 nanovaccine generated oE2-specific antibody and cell mediated responses for up to six months post the final second immunisation. Significantly, the cell-mediated responses were consistently high in mice immunised with oE2/SV-140 (1,500 SFU/million cells) at the six-month time point. Histopathology studies showed no morphological changes at the site of injection or in the different organs harvested from the mice immunised with 500 μg SV-140 nanovaccine compared to the unimmunised control. The platform has the potential for developing single dose vaccines without the requirement of cold chain storage for veterinary and human applications. PMID:26630001

  8. Silica Vesicle Nanovaccine Formulations Stimulate Long-Term Immune Responses to the Bovine Viral Diarrhoea Virus E2 Protein.

    PubMed

    Mody, Karishma T; Mahony, Donna; Cavallaro, Antonino S; Zhang, Jun; Zhang, Bing; Mahony, Timothy J; Yu, Chengzhong; Mitter, Neena

    2015-01-01

    Bovine Viral Diarrhoea Virus (BVDV) is one of the most serious pathogen, which causes tremendous economic loss to the cattle industry worldwide, meriting the development of improved subunit vaccines. Structural glycoprotein E2 is reported to be a major immunogenic determinant of BVDV virion. We have developed a novel hollow silica vesicles (SV) based platform to administer BVDV-1 Escherichia coli-expressed optimised E2 (oE2) antigen as a nanovaccine formulation. The SV-140 vesicles (diameter 50 nm, wall thickness 6 nm, perforated by pores of entrance size 16 nm and total pore volume of 0.934 cm3 g(-1)) have proven to be ideal candidates to load oE2 antigen and generate immune response. The current study for the first time demonstrates the ability of freeze-dried (FD) as well as non-FD oE2/SV140 nanovaccine formulation to induce long-term balanced antibody and cell mediated memory responses for at least 6 months with a shortened dosing regimen of two doses in small animal model. The in vivo ability of oE2 (100 μg)/SV-140 (500 μg) and FD oE2 (100 μg)/SV-140 (500 μg) to induce long-term immunity was compared to immunisation with oE2 (100 μg) together with the conventional adjuvant Quil-A from the Quillaja saponira (10 μg) in mice. The oE2/SV-140 as well as the FD oE2/SV-140 nanovaccine generated oE2-specific antibody and cell mediated responses for up to six months post the final second immunisation. Significantly, the cell-mediated responses were consistently high in mice immunised with oE2/SV-140 (1,500 SFU/million cells) at the six-month time point. Histopathology studies showed no morphological changes at the site of injection or in the different organs harvested from the mice immunised with 500 μg SV-140 nanovaccine compared to the unimmunised control. The platform has the potential for developing single dose vaccines without the requirement of cold chain storage for veterinary and human applications. PMID:26630001

  9. Immunisation of Sheep with Bovine Viral Diarrhoea Virus, E2 Protein Using a Freeze-Dried Hollow Silica Mesoporous Nanoparticle Formulation

    PubMed Central

    Mahony, Donna; Mody, Karishma T.; Cavallaro, Antonino S.; Hu, Qiuhong; Mahony, Timothy J.; Qiao, Shizhang; Mitter, Neena

    2015-01-01

    Bovine viral diarrhoea virus 1 (BVDV-1) is arguably the most important viral disease of cattle. It is associated with reproductive, respiratory and chronic diseases in cattle across the world. In this study we have investigated the capacity of the major immunological determinant of BVDV-1, the E2 protein combined with hollow type mesoporous silica nanoparticles with surface amino functionalisation (HMSA), to stimulate immune responses in sheep. The current work also investigated the immunogenicity of the E2 nanoformulation before and after freeze-drying processes. The optimal excipient formulation for freeze-drying of the E2 nanoformulation was determined to be 5% trehalose and 1% glycine. This excipient formulation preserved both the E2 protein integrity and HMSA particle structure. Sheep were immunised three times at three week intervals by subcutaneous injection with 500 μg E2 adsorbed to 6.2 mg HMSA as either a non-freeze-dried or freeze-dried nanoformulation. The capacity of both nanovaccine formulations to generate humoral (antibody) and cell-mediated responses in sheep were compared to the responses in sheep immunisation with Opti-E2 (500 μg) together with the conventional adjuvant Quil-A (1 mg), a saponin from the Molina tree (Quillaja saponira). The level of the antibody responses detected to both the non-freeze-dried and freeze-dried Opti-E2/HMSA nanoformulations were similar to those obtained for Opti-E2 plus Quil-A, demonstrating the E2 nanoformulations were immunogenic in a large animal, and freeze-drying did not affect the immunogenicity of the E2 antigen. Importantly, it was demonstrated that the long term cell-mediated immune responses were detectable up to four months after immunisation. The cell-mediated immune responses were consistently high in all sheep immunised with the freeze-dried Opti-E2/HMSA nanovaccine formulation (>2,290 SFU/million cells) compared to the non-freeze-dried nanovaccine formulation (213–500 SFU/million cells). This

  10. Immunisation of Sheep with Bovine Viral Diarrhoea Virus, E2 Protein Using a Freeze-Dried Hollow Silica Mesoporous Nanoparticle Formulation.

    PubMed

    Mahony, Donna; Mody, Karishma T; Cavallaro, Antonino S; Hu, Qiuhong; Mahony, Timothy J; Qiao, Shizhang; Mitter, Neena

    2015-01-01

    Bovine viral diarrhoea virus 1 (BVDV-1) is arguably the most important viral disease of cattle. It is associated with reproductive, respiratory and chronic diseases in cattle across the world. In this study we have investigated the capacity of the major immunological determinant of BVDV-1, the E2 protein combined with hollow type mesoporous silica nanoparticles with surface amino functionalisation (HMSA), to stimulate immune responses in sheep. The current work also investigated the immunogenicity of the E2 nanoformulation before and after freeze-drying processes. The optimal excipient formulation for freeze-drying of the E2 nanoformulation was determined to be 5% trehalose and 1% glycine. This excipient formulation preserved both the E2 protein integrity and HMSA particle structure. Sheep were immunised three times at three week intervals by subcutaneous injection with 500 μg E2 adsorbed to 6.2 mg HMSA as either a non-freeze-dried or freeze-dried nanoformulation. The capacity of both nanovaccine formulations to generate humoral (antibody) and cell-mediated responses in sheep were compared to the responses in sheep immunisation with Opti-E2 (500 μg) together with the conventional adjuvant Quil-A (1 mg), a saponin from the Molina tree (Quillaja saponira). The level of the antibody responses detected to both the non-freeze-dried and freeze-dried Opti-E2/HMSA nanoformulations were similar to those obtained for Opti-E2 plus Quil-A, demonstrating the E2 nanoformulations were immunogenic in a large animal, and freeze-drying did not affect the immunogenicity of the E2 antigen. Importantly, it was demonstrated that the long term cell-mediated immune responses were detectable up to four months after immunisation. The cell-mediated immune responses were consistently high in all sheep immunised with the freeze-dried Opti-E2/HMSA nanovaccine formulation (>2,290 SFU/million cells) compared to the non-freeze-dried nanovaccine formulation (213-500 SFU/million cells). This study

  11. Inclusion of phytogenic blends in different nutrient density diets of meat-type ducks.

    PubMed

    Gheisar, Mohsen Mohammadi; Im, Yong Woon; Lee, Hae Hyoung; Choi, Yang Il; Kim, In Ho

    2015-12-01

    A total of 160 1-day-old ducklings (average initial body weight of 53 g), were used in a 42-d feeding trial to evaluate the effects of reducing nutrient density of diets, and supplementing the diets with a phytogenic blend (quillaja, anise, and thyme) on their growth, carcass quality, and nutrient digestibility. After checking body weight on d 1, the birds were sorted into pens with 5 birds/pen and 8 pens/treatment. The treatments were: T1, Basal diet; T2, T1+150 ppm phytogenic blend; T3, T1-(1% CP, 0.04% Lys, 0.05% Met+Cys, 0.02% Ca, and 0.02% P, and 50 kcal ME); T4, T3+150 ppm phytogenic blend. The results indicated that reducing nutrient density of the diets had an adverse effect (P<0.05) on body weight gain (BWG) on d 1 to 21, d 21 to 42, and the overall experimental period. Supplementing the diets with the phytogenic blend improved (P<0.05) BWG and feed conversion ratio (FCR) on d 21 to 42 and the overall experimental period. Feed intake was not affected by treatments. Low nutrient density diets increased (P<0.05) the cooking loss percentage of breast meat. Supplementing the diets with the phytogenic blend decreased (P<0.05) the lightness of breast meat. The percentage of drip loss was influenced (P<0.05) by nutrient density and the phytogenic blend on d 1 and d 7. The relative weights of breast meat, abdominal fat, gizzard, liver, spleen, and bursa of Fabricius, pH, and TBARS values were not affected by the treatments. The digestibility of dry matter, energy, nitrogen, ADF, and NDF was decreased (P<0.05) by reducing nutrients density of the diets, but addition of the phytogenic blend alleviated (P<0.05) the negative effects of lowering the nutrient density. The results indicated that the ducks fed high nutrient density diets supplemented with the phytogenic blend showed higher BWG and nutrient digestibility and lower FCR, cooking loss, drip loss, and TBARS value, without any negative effect on meat quality and relative organs weights.

  12. Gaseous rust: thermochemistry of neutral and ionic iron oxides and hydroxides in the gas phase.

    PubMed

    Schröder, Detlef

    2008-12-18

    The experimental and theoretical thermochemistry of the gaseous neutral and ionic iron oxides and hydroxides FeO, FeOH, FeO(2), OFeOH, and Fe(OH)(2) and of the related cationic water complexes Fe(H(2)O)(+), (H(2)O)FeOH(+), and Fe(H(2)O)(2)(+) is analyzed comprehensively. A combination of data for the neutral species with those of the gaseous ions in conjunction with some additional measurements provides a refined and internally consistent compilation of thermochemical data for the neutral and ionic species. In terms of heats of formation at 0 K, the best estimates for the gaseous, mononuclear FeO(m)H(n)(-/0/+/2+) species with m = 1, 2 and n = 0-4 are Delta(f)H(FeO(-)) = (108 +/- 6) kJ/mol, Delta(f)H(FeO) = (252 +/- 6) kJ/mol, Delta(f)H(FeO(+)) = (1088 +/- 6) kJ/mol, Delta(f)H(FeOH) = (129 +/- 15) kJ/mol, Delta(f)H(FeOH(+)) = (870 +/- 15) kJ/mol, Delta(f)H(FeO(2)(-)) = (-161 +/- 13) kJ/mol, Delta(f)H(FeO(2)) = (67 +/- 12) kJ/mol, Delta(f)H(FeO(2)(+)) = (1062 +/- 25) kJ/mol, Delta(f)H(OFeOH) = (-84 +/- 17) kJ/mol, Delta(f)H(OFeOH(+)) = (852 +/- 23) kJ/mol, Delta(f)H(Fe(OH)(2)(-)) = -431 kJ/mol, Delta(f)H(Fe(OH)(2)) = (-322 +/- 2) kJ/mol, and Delta(f)H(Fe(OH)(2)(+)) = (561 +/- 10) kJ/mol for the iron oxides and hydroxides as well as Delta(f)H(Fe(H(2)O)(+)) = (809 +/- 5) kJ/mol, Delta(f)H((H(2)O)FeOH(+)) = 405 kJ/mol, and Delta(f)H(Fe(H(2)O)(2)(+)) = (406 +/- 6) kJ/mol for the cationic water complexes. In addition, charge-stripping data for several of several-iron-containing cations are re-evaluated due to changes in the calibration scheme which lead to Delta(f)H(FeO(2+)) = (2795 +/- 28) kJ/mol, Delta(f)H(FeOH(2+)) = (2447 +/- 30) kJ/mol, Delta(f)H(Fe(H(2)O)(2+)) = (2129 +/- 29) kJ/mol, Delta(f)H((H(2)O)FeOH(2+)) = 1864 kJ/mol, and Delta(f)H(Fe(H(2)O)(2)(2+)) = (1570 +/- 29) kJ/mol, respectively. The present compilation thus provides an almost complete picture of the redox chemistry of mononuclear iron oxides and hydroxides in the gas phase, which serves as a

  13. Accurate calculation of binding energies for molecular clusters - Assessment of different models

    NASA Astrophysics Data System (ADS)

    Friedrich, Joachim; Fiedler, Benjamin

    2016-06-01

    In this work we test different strategies to compute high-level benchmark energies for medium-sized molecular clusters. We use the incremental scheme to obtain CCSD(T)/CBS energies for our test set and carefully validate the accuracy for binding energies by statistical measures. The local errors of the incremental scheme are <1 kJ/mol. Since they are smaller than the basis set errors, we obtain higher total accuracy due to the applicability of larger basis sets. The final CCSD(T)/CBS benchmark values are ΔE = - 278.01 kJ/mol for (H2O)10, ΔE = - 221.64 kJ/mol for (HF)10, ΔE = - 45.63 kJ/mol for (CH4)10, ΔE = - 19.52 kJ/mol for (H2)20 and ΔE = - 7.38 kJ/mol for (H2)10 . Furthermore we test state-of-the-art wave-function-based and DFT methods. Our benchmark data will be very useful for critical validations of new methods. We find focal-point-methods for estimating CCSD(T)/CBS energies to be highly accurate and efficient. For foQ-i3CCSD(T)-MP2/TZ we get a mean error of 0.34 kJ/mol and a standard deviation of 0.39 kJ/mol.

  14. Importance of NADPH supply for improved L-valine formation in Corynebacterium glutamicum.

    PubMed

    Bartek, Tobias; Blombach, Bastian; Zönnchen, Enrico; Makus, Pia; Lang, Siegmund; Eikmanns, Bernhard J; Oldiges, Marco

    2010-01-01

    Cofactor recycling is known to be crucial for amino acid synthesis. Hence, cofactor supply was now analyzed for L-valine to identify new targets for an improvement of production. The central carbon metabolism was analyzed by stoichiometric modeling to estimate the influence of cofactors and to quantify the theoretical yield of L-valine on glucose. Three different optimal routes for L-valine biosynthesis were identified by elementary mode (EM) analysis. The modes differed mainly in the manner of NADPH regeneration, substantiating that the cofactor supply may be crucial for efficient L-valine production. Although the isocitrate dehydrogenase as an NADPH source within the tricarboxylic acid cycle only enables an L-valine yield of Y(Val/Glc) = 0.5 mol L-valine/mol glucose (mol Val/mol Glc), the pentose phosphate pathway seems to be the most promising NADPH source. Based on the theoretical calculation of EMs, the gene encoding phosphoglucoisomerase (PGI) was deleted to achieve this EM with a theoretical yield Y(Val/Glc) = 0.86 mol Val/mol Glc during the production phase. The intracellular NADPH concentration was significantly increased in the PGI-deficient mutant. L-Valine yield increased from 0.49 +/- 0.13 to 0.67 +/- 0.03 mol Val/mol Glc, and, concomitantly, the formation of by-products such as pyruvate was reduced.

  15. 40 CFR Table 1 to Subpart Ja of... - Molar Exhaust Volumes and Molar Heat Content of Fuel Gas Constituents

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 7 2013-07-01 2013-07-01 false Molar Exhaust Volumes and Molar Heat... Exhaust Volumes and Molar Heat Content of Fuel Gas Constituents Constituent MEVa dscf/mol MHCb Btu/mol... standard conditions of 68 °F and 1 atmosphere. b MHC = molar heat content (higher heating value basis),...

  16. 40 CFR Table 1 to Subpart Ja of... - Molar Exhaust Volumes and Molar Heat Content of Fuel Gas Constituents

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 7 2014-07-01 2014-07-01 false Molar Exhaust Volumes and Molar Heat... Exhaust Volumes and Molar Heat Content of Fuel Gas Constituents Constituent MEVa dscf/mol MHCb Btu/mol... standard conditions of 68 °F and 1 atmosphere. b MHC = molar heat content (higher heating value basis),...

  17. Activation of Cellular Immunity in Herpes Simplex Virus Type 1-Infected Mice by the Oral Administration of Aqueous Extract of Moringa oleifera Lam. Leaves.

    PubMed

    Kurokawa, Masahiko; Wadhwani, Ashish; Kai, Hisahiro; Hidaka, Muneaki; Yoshida, Hiroki; Sugita, Chihiro; Watanabe, Wataru; Matsuno, Koji; Hagiwara, Akinori

    2016-05-01

    Moringa oleifera Lam. is used as a nutritive vegetable and spice. Its ethanol extract has been previously shown to be significantly effective in alleviating herpetic skin lesions in mice. In this study, we evaluated the alleviation by the aqueous extract (AqMOL) and assessed the mode of its anti-herpetic action in a murine cutaneous herpes simplex virus type 1 (HSV-1) infection model. AqMOL (300 mg/kg) was administered orally to HSV-1-infected mice three times daily on days 0 to 5 after infection. AqMOL significantly limited the development of herpetic skin lesions and reduced virus titers in the brain on day 4 without toxicity. Delayed-type hypersensitivity (DTH) reaction to inactivated HSV-1 antigen was significantly stronger in infected mice administered AqMOL and AqMOL augmented interferon (IFN)-γ production by HSV-1 antigen from splenocytes of HSV-1-infected mice at 4 days post-infection. AqMOL administration was effective in elevating the ratio of CD11b(+) and CD49b(+) subpopulations of splenocytes in infected mice. As DTH is a major host defense mechanism for intradermal HSV infection, augmentation of the DTH response by AqMOL may contribute to their efficacies against HSV-1 infection. These results provided an important insights into the mechanism by which AqMOL activates cellular immunity. Copyright © 2016 John Wiley & Sons, Ltd. PMID:26814058

  18. Silicon nitride ceramic having high fatigue life and high toughness

    DOEpatents

    Yeckley, Russell L.

    1996-01-01

    A sintered silicon nitride ceramic comprising between about 0.6 mol % and about 3.2 mol % rare earth as rare earth oxide, and between about 85 w/o and about 95 w/o beta silicon nitride grains, wherein at least about 20% of the beta silicon nitride grains have a thickness of greater than about 1 micron.

  19. 3-(4-Fluoro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-01-01

    In the title mol-ecule, C(16)H(15)FO(4), the fused 1,3-dioxane and cyclo-hexane rings exhibit a bath and a chair conformation, respectively. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. PMID:21522968

  20. 3-(2,4-Dichloro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    In the title mol-ecule, C(16)H(14)Cl(2)O(4), the 1,3-dioxane and cyclo-hexane rings exhibit distorted boat and chair conformations, respectively. In the crystal, a pair of weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into an inversion dimer. PMID:21754756

  1. The entropy and Gibbs free energy of formation of the aluminum ion

    USGS Publications Warehouse

    Hemingway, B.S.; Robie, R.A.

    1977-01-01

    A reevaluation of the entropy and Gibbs free energy of formation of Al3+(aq) yields -308 ?? 15 J/K??mol and 489.4 ?? 1.4kj/mol for S0298 and ??G0f{hook},298 respectively. The standard electrode potential for aluminum is 1.691 ?? 0.005 volts. ?? 1977.

  2. Rapid response of leaf photosynthesis in two fern species Pteridium aquilinum and Thelypteris dentata to changes in CO2 measured by tunable diode laser absorption spectroscopy.

    PubMed

    Nishida, Keisuke; Kodama, Naomi; Yonemura, Seiichiro; Hanba, Yuko T

    2015-09-01

    We investigated stomatal conductance (g(s)) and mesophyll conductance (g(m)) in response to atmospheric CO2 concentration [CO2] in two primitive land plants, the fern species Pteridium aquilinum and Thelypteris dentata, using the concurrent measurement of leaf gas exchange and carbon isotope discrimination. [CO2] was initially decreased from 400 to 200 μmol mol(-1), and then increased from 200 to 700 μmol mol(-1), and finally decreased from 700 to 400 μmol mol(-1). Analysis by tunable diode laser absorption spectroscopy (TDLAS) revealed a rapid and continuous response in g m within a few minutes. In most cases, both ferns showed rapid and significant responses of g m to changes in [CO2]. The largest changes (quote % decrease) were obtained when [CO2] was decreased from 400 to 200 μmol mol(-1). This is in contrast to angiosperms where an increase in g(m) is commonly observed at low [CO2]. Similarly, fern species observed little or no response of g(s) to changes in [CO2] whereas, a concomitant decline of g(m) and g(s) with [CO2] is often reported in angiosperms. Together, these results suggest that regulation of g(m) to [CO2] may differ between angiosperms and ferns.

  3. Bis-sulfonic acid ionic liquids for the conversion of fructose to 5-hydroxymethyl-2-furfural.

    PubMed

    Sim, Sang Eun; Kwon, Sunjeong; Koo, Sangho

    2012-10-31

    Homogenous bis-sulfonic acid ionic liquids (1 mol equiv.) in DMSO (10 mol equiv.) at 100 °C efficiently mediated the conversion of D-fructose into 5-hydroxymethyl-2-furfural in 75% isolated yield, which was roughly a 10% increment compared to the case of the mono-sulfonic acid ionic liquids.

  4. AC Conductivity and Dielectric Properties of Borotellurite Glass

    NASA Astrophysics Data System (ADS)

    Taha, T. A.; Azab, A. A.

    2016-10-01

    Borotellurite glasses with formula 60B2O3-10ZnO-(30 - x)NaF- xTeO2 ( x = 0 mol.%, 5 mol.%, 10 mol.%, and 15 mol.%) have been synthesized by thermal melting. X-ray diffraction (XRD) analysis confirmed that the glasses were amorphous. The glass density ( ρ) was determined by the Archimedes method at room temperature. The density ( ρ) and molar volume ( V m) were found to increase with increasing TeO2 content. The direct-current (DC) conductivity was measured in the temperature range from 473 K to 623 K, in which the electrical activation energy of ionic conduction increased from 0.27 eV to 0.48 eV with increasing TeO2 content from 0 mol.% to 15 mol.%. The dielectric parameters and alternating-current (AC) conductivity ( σ ac) were investigated in the frequency range from 1 kHz to 1 MHz and temperature range from 300 K to 633 K. The AC conductivity and dielectric constant decreased with increasing TeO2 content from 0 mol.% to 15 mol.%.

  5. 17β-Hy­droxy-17α-methyl­androsta-1,4-dien-3-one

    PubMed Central

    Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick

    2013-01-01

    The title compound, C20H28O2, is a steroid with strong anabolic properties. The present solvent-free form crystallizes with two mol­ecules per asymmetric unit. In the crystal, both mol­ecules are involved in the formation of O—H⋯O hydrogen-bonded chains which extend along the b-axis direction. PMID:23476441

  6. Simultaneous square-wave voltammetric determination of aspartame and cyclamate using a boron-doped diamond electrode.

    PubMed

    Medeiros, Roberta Antigo; de Carvalho, Adriana Evaristo; Rocha-Filho, Romeu C; Fatibello-Filho, Orlando

    2008-07-30

    A simple and highly selective electrochemical method was developed for the simultaneous determination of aspartame and cyclamate in dietary products at a boron-doped diamond (BDD) electrode. In square-wave voltammetric (SWV) measurements, the BDD electrode was able to separate the oxidation peak potentials of aspartame and cyclamate present in binary mixtures by about 400 mV. The detection limit for aspartame in the presence of 3.0x10(-4) mol L(-1) cyclamate was 4.7x10(-7) mol L(-1), and the detection limit for cyclamate in the presence of 1.0x10(-4) mol L(-1) aspartame was 4.2x10(-6) mol L(-1). When simultaneously changing the concentration of both aspartame and cyclamate in a 0.5 mol L(-1) sulfuric acid solution, the corresponding detection limits were 3.5x10(-7) and 4.5x10(-6) mol L(-1), respectively. The relative standard deviation (R.S.D.) obtained was 1.3% for the 1.0x10(-4) mol L(-1) aspartame solution (n=5) and 1.1% for the 3.0x10(-3) mol L(-1) cyclamate solution. The proposed method was successfully applied in the determination of aspartame in several dietary products with results similar to those obtained using an HPLC method at 95% confidence level.

  7. Cholesterol expels ibuprofen from the hydrophobic membrane core and stabilizes lamellar phases in lipid membranes containing ibuprofen.

    PubMed

    Alsop, Richard J; Armstrong, Clare L; Maqbool, Amna; Toppozini, Laura; Dies, Hannah; Rheinstädter, Maikel C

    2015-06-28

    There is increasing evidence that common drugs, such as aspirin and ibuprofen, interact with lipid membranes. Ibuprofen is one of the most common over the counter drugs in the world, and is used for relief of pain and fever. It interacts with the cyclooxygenase pathway leading to inhibition of prostaglandin synthesis. From X-ray diffraction of highly oriented model membranes containing between 0 and 20 mol% ibuprofen, 20 mol% cholesterol, and dimyristoylphosphatidylcholine (DMPC), we present evidence for a non-specific interaction between ibuprofen and cholesterol in lipid bilayers. At a low ibuprofen concentrations of 2 mol%, three different populations of ibuprofen molecules were found: two in the lipid head group region and one in the hydrophobic membrane core. At higher ibuprofen concentrations of 10 and 20 mol%, the lamellar bilayer structure is disrupted and a lamellar to cubic phase transition was observed. In the presence of 20 mol% cholesterol, ibuprofen (at 5 mol%) was found to be expelled from the membrane core and reside solely in the head group region of the bilayers. 20 mol% cholesterol was found to stabilize lamellar membrane structure and the formation of a cubic phase at 10 and 20 mol% ibuprofen was suppressed. The results demonstrate that ibuprofen interacts with lipid membranes and that the interaction is strongly dependent on the presence of cholesterol.

  8. anti-Tricyclo-[4.2.1.1]deca-3,7-diene-9,10-dione.

    PubMed

    Gidaly, Matthew P; Harris, Andria D; Amado-Sierra, Maria Del Rosario I; Jones, Daniel S; Etzkorn, Markus

    2009-03-11

    The title compound, C(10)H(8)O(2), is a precursor to an unusual bis-homoaromatic dication and to heterodiamantanes and other oxa-cage compounds. Two independent mol-ecules, each of which is situated on a center of symmetry, comprise the unit cell. Both mol-ecules are in nearly identical chair conformations.

  9. Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions.

    PubMed

    Wang, Hongyan; Qiu, Yudong; Czakó, Gábor; Schaefer, Henry F

    2015-07-16

    High level coupled-cluster theory, with spin-orbit coupling evaluated via the Breit-Pauli operator in the interacting-states approach, is used to investigate the OH radical reaction with Cl2 and the subsequent reaction HOCl + Cl. The entrance complex, transition state, and exit complex for both reactions have been determined using the CCSD(T) method with correlation consistent basis sets up to cc-pV6Z. Also reported are CCSDT computations. The OH + Cl2 reaction is predicted to be endothermic by 2.2 kcal/mol, compared to the best experiments, 2.0 kcal/mol. The above theoretical results include zero-point vibrational energy corrections and spin-orbit contributions. The activation energy (Ea) of the OH + Cl2 reaction predicted here, 2.3 kcal/mol, could be as much as 1 kcal/mol too high, but it falls among the four experimental Ea values, which span the range 1.1-2.5 kcal/mol. The exothermicity of the second reaction HOCl + Cl → HCl + ClO is 8.4 kcal/mol, compared to experiment 8.7 kcal/mol. The activation energy for latter reaction is unknown experimentally, but predicted here to be large, 11.5 kcal/mol. There are currently no experiments relevant to the theoretical entrance and exit complexes predicted here. PMID:25965106

  10. Production of hydrogen, ethanol and volatile fatty acids from the seaweed carbohydrate mannitol.

    PubMed

    Xia, Ao; Jacob, Amita; Herrmann, Christiane; Tabassum, Muhammad Rizwan; Murphy, Jerry D

    2015-10-01

    Fermentative hydrogen from seaweed is a potential biofuel of the future. Mannitol, which is a typical carbohydrate component of seaweed, was used as a substrate for hydrogen fermentation. The theoretical specific hydrogen yield (SHY) of mannitol was calculated as 5 mol H2/mol mannitol (615.4 mL H2/g mannitol) for acetic acid pathway, 3 mol H2/mol mannitol (369.2 mL H2/g mannitol) for butyric acid pathway and 1 mol H2/mol mannitol (123.1 mL H2/g mannitol) for lactic acid and ethanol pathways. An optimal SHY of 1.82 mol H2/mol mannitol (224.2 mL H2/g mannitol) was obtained by heat pre-treated anaerobic digestion sludge under an initial pH of 8.0, NH4Cl concentration of 25 mM, NaCl concentration of 50mM and mannitol concentration of 10 g/L. The overall energy conversion efficiency achieved was 96.1%. The energy was contained in the end products, hydrogen (17.2%), butyric acid (38.3%) and ethanol (34.2%).

  11. Strength, Fracture Toughness, and Slow Crack Growth of Zirconia/alumina Composites at Elevated Temperature

    NASA Technical Reports Server (NTRS)

    Choi, Sung R.; Bansal, Narottam P.

    2003-01-01

    Various electrolyte materials for solid oxide fuel cells were fabricated by hot pressing 10 mol% yttria-stabilized zirconia (10-YSZ) reinforced with two different forms of alumina particulates and platelets each containing 0 to 30 mol% alumina. Flexure strength and fracture toughness of platelet composites were determined as a function of alumina content at 1000 C in air and compared with those of particulate composites determined previously. In general, elevated-temperature strength and fracture toughness of both composite systems increased with increasing alumina content. For a given alumina content, flexure strength of particulate composites was greater than that of platelet composites at higher alumina contents (greater than or equal to 20 mol%), whereas, fracture toughness was greater in platelet composites than in particulate composites, regardless of alumina content. The results of slow crack growth (SCG) testing, determined at 1000 C via dynamic fatigue testing for three different composites including 0 mol% (10-YSZ matrix), 30 mol % particulate and 30 mol% platelet composites, showed that susceptibility to SCG was greatest with SCG parameter n = 6 to 8 for both 0 and 30 mol% particulate composites and was least with n = 33 for the 30 mol% platelet composite.

  12. Metal-air cell comprising an electrolyte with a room temperature ionic liquid and hygroscopic additive

    SciTech Connect

    Friesen, Cody A.; Krishnan, Ramkumar; Tang, Toni; Wolfe, Derek

    2014-08-19

    An electrochemical cell comprising an electrolyte comprising water and a hydrophobic ionic liquid comprising positive ions and negative ions. The electrochemical cell also includes an air electrode configured to absorb and reduce oxygen. A hydrophilic or hygroscopic additive modulates the hydrophobicity of the ionic liquid to maintain a concentration of the water in the electrolyte is between 0.001 mol % and 25 mol %.

  13. Does It Matter if I Take My Mathematics Test on Computer? A Second Empirical Study of Mode Effects in NAEP

    ERIC Educational Resources Information Center

    Bennett, Randy Elliot; Braswell, James; Oranje, Andreas; Sandene, Brent; Kaplan, Bruce; Yan, Fred

    2008-01-01

    This article describes selected results from the Math Online (MOL) study, one of three field investigations sponsored by the National Center for Education Statistics (NCES) to explore the use of new technology in NAEP. Of particular interest in the MOL study was the comparability of scores from paper- and computer-based tests. A nationally…

  14. Crystal structure of [4-(chloro­meth­yl)phen­yl](4-hy­droxy­piperidin-1-yl)methanone

    PubMed Central

    Revathi, B. K.; Reuben Jonathan, D.; Kalai Sevi, K.; Dhanalakshmi, K.; Usha, G.

    2015-01-01

    The title compound, C13H16ClNO2, crystallized with two independent mol­ecules in the asymmetric unit (A and B). The piperidinol ring in mol­ecule B is disordered over two positions with a site occupancy ratio of 0.667 (5):0.333 (5). In both mol­ecules these rings have a chair conformation, including the minor component in mol­ecule B. Their mean planes are inclined to the benzene ring by 45.57 (13)° in mol­ecule A, and by 50.5 (4)° for the major component of the piperidine ring in mol­ecule B. In the crystal, the individual mol­ecules are linked by O—H⋯O hydrogen bonds, forming chains of A and B mol­ecules along the [100] direction. The chains are inter­linked by C—H⋯O hydrogen bonds, forming ribbons. PMID:26594432

  15. The Lewis acid catalyzed synthesis of hyperbranched Oligo(glycerol-diacid)s in aprotic polar media

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The Lewis-acid, titanium (IV) butoxide (15% (w/w; catalyst/reactants)), was used to catalyze the condensation of 0.05 mol glycerol with 0.10 mol of either succinic acid, glutaric acid, or azelaic acid to produce oligomers. The reactions were refluxed in dilute solutions of dimethylsulfoxide (DMSO) o...

  16. AC Conductivity and Dielectric Properties of Borotellurite Glass

    NASA Astrophysics Data System (ADS)

    Taha, T. A.; Azab, A. A.

    2016-06-01

    Borotellurite glasses with formula 60B2O3-10ZnO-(30 - x)NaF-xTeO2 (x = 0 mol.%, 5 mol.%, 10 mol.%, and 15 mol.%) have been synthesized by thermal melting. X-ray diffraction (XRD) analysis confirmed that the glasses were amorphous. The glass density (ρ) was determined by the Archimedes method at room temperature. The density (ρ) and molar volume (V m) were found to increase with increasing TeO2 content. The direct-current (DC) conductivity was measured in the temperature range from 473 K to 623 K, in which the electrical activation energy of ionic conduction increased from 0.27 eV to 0.48 eV with increasing TeO2 content from 0 mol.% to 15 mol.%. The dielectric parameters and alternating-current (AC) conductivity (σ ac) were investigated in the frequency range from 1 kHz to 1 MHz and temperature range from 300 K to 633 K. The AC conductivity and dielectric constant decreased with increasing TeO2 content from 0 mol.% to 15 mol.%.

  17. From zirconia to yttria: Sampling the YSZ phase diagram using sputter-deposited thin films

    NASA Astrophysics Data System (ADS)

    Götsch, Thomas; Wallisch, Wolfgang; Stöger-Pollach, Michael; Klötzer, Bernhard; Penner, Simon

    2016-02-01

    Yttria-stabilized zirconia (YSZ) thin films with varying composition between 3 mol% and 40 mol% have been prepared by direct-current ion beam sputtering at a substrate temperature of 300 °C, with ideal transfer of the stoichiometry from the target to the thin film and a high degree of homogeneity, as determined by X-ray photoelectron and energy-dispersive X-ray spectroscopy. The films were analyzed using transmission electron microscopy, revealing that, while the films with 8 mol% and 20 mol% yttria retain their crystal structure from the bulk compound (tetragonal and cubic, respectively), those with 3 mol% and 40 mol% Y2O3 undergo a phase transition upon sputtering (from a tetragonal/monoclinic mixture to purely tetragonal YSZ, and from a rhombohedral structure to a cubic one, respectively). Selected area electron diffraction shows a strong texturing for the three samples with lower yttria-content, while the one with 40 mol% Y2O3 is fully disordered, owing to the phase transition. Additionally, AFM topology images show somewhat similar structures up to 20 mol% yttria, while the specimen with the highest amount of dopant features a lower roughness. In order to facilitate the discussion of the phases present for each sample, a thorough review of previously published phase diagrams is presented.

  18. Mechanisms of vasodilation in the dorsal aorta of the elephant fish, Callorhinchus milii (Chimaeriformes: Holocephali).

    PubMed

    Jennings, Brett L; Bell, Justin D; Hyodo, Susumu; Toop, Tes; Donald, John A

    2007-07-01

    This study investigated vasodilator mechanisms in the dorsal aorta of the elephant fish, Callorhinchus milii, using anatomical and physiological approaches. Nitric oxide synthase could only be located in the perivascular nerve fibres and not the endothelium of the dorsal aorta, using NADPH histochemistry and immunohistochemistry. In vitro organ bath experiments demonstrated that a NO/soluble guanylyl cyclase (GC) system appeared to be absent in the vascular smooth muscle, since the NO donors SNP (10(-4) mol l(-1)) and SIN-1 (10(-5) mol l(-1)) were without effect. Nicotine (3 x 10(-4) mol l(-1)) mediated a vasodilation that was not affected by ODQ (10(-5) mol l(-1)), L-NNA (10(-4) mol l(-1)), indomethacin (10(-5) mol l(-1)), or removal of the endothelium. In contrast, the voltage-gated sodium channel inhibitor, tetrodotoxin (10(-5) mol l(-1)), significantly decreased the dilation induced by nicotine, suggesting that it contained a neural component. Pre-incubation of the dorsal aorta with the calcitonin gene-related peptide (CGRP) receptor antagonist, CGRP(8-37) (10(-6) mol l(-1)) also caused a significant decrease in the nicotine-induced dilation. We propose that nicotine is mediating a neurally-derived vasodilation in the dorsal aorta that is independent of NO, prostaglandins and the endothelium, and partly mediated by CGRP. PMID:17342492

  19. Molybdenum nitrogenase of Azotobacter chroococcum. Tight binding of MgADP to the MoFe protein.

    PubMed

    Miller, R W; Eady, R R

    1989-11-01

    The dye-oxidized or dithionite-reduced forms of the MoFe protein of molybdenum nitrogenase of Azotobacter chroococcum were shown to bind 2 mol of MgADP/mol of protein, as determined by column equilibrium techniques. The gel-filtration elution profile of unbound Mg[14C]ADP was not symmetrical, consistent with a low rate of dissociation from the protein. Symmetrical elution profiles were observed for the oxidized Fe protein of nitrogenase, which bound 2 mol of MgADP/mol of protein. The low rate of dissociation of MgADP from MoFe protein was shown by non-equilibrium column techniques, where 1 mol of MgADP/mol of MoFe protein remained tightly bound during chromatography. Very weak binding of MgATP (less than 0.01 mol of MgATP/mol of MoFe protein) to dye-oxidized but not to dithionite-reduced MoFe protein was observed. These results are discussed in terms of their relevance to the catalytic cycle of nitrogenase catalysis.

  20. (Z)-4-Amino-1,2,5-oxadiazole-3-carboxamide oxime

    PubMed Central

    Zhang, Hui; Jian, Fang-fang

    2009-01-01

    The asymmetric unit of the title compound, C3H5N5O2, contains three crystallograpically independent mol­ecules. In the crystal structure, inter­molecular N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. PMID:21578490

  1. Two distinct pools of membrane phosphatidylglycerol in Bacillus megaterium.

    PubMed Central

    Lombardi, F J; Fulco, A J

    1980-01-01

    The predominant membrane lipid in Bacillus megaterium ATCC 14581, phosphatidylglycerol (PG), is present in two distinct pools, as shown by [32P]phosphate incorporation and chase experiments. One pool (PGt) undergoes rapid turnover of the phosphate moiety, whereas the second pool (PGs) exhibits metabolic stability in this group. The phosphate moiety of the other major phospholipid, phosphatidylethanolamine, is stable to turnover. [32P]phosphate- and [2-3H]glycerol-equilibrated cultures yielded the following glycerolipid composition: 56 mol% PG (34 mol% PGt and 22 mol% PGs), 21 mol% phosphatidylethanolamine, 1 to 2 mol% phosphatidylserine, 20 mol% diglycerides, less than 0.5 mol% cardiolipin, and 0.2 to 0.4 mol% lysophosphatidylglycerol. Accumulation of PG was halted immediately after the addition of cerulenin, an inhibitor of de novo fatty acid synthesis, whereas phosphatidylethanolamine accumulation continued at the expense of the diglyceride and PG pools. Strikingly, initial rates of [32P]phosphate incorporation into PG were unaffected by cerulenin. In control cultures at 35 degrees C, incorporation of [32P]phosphate into PG exhibited a biphasic time course, whereas incorporation into phosphatidylethanolamine was concave upward and lagged behind that of PG during the initial rapid phase of PG incorporation. Finally, levels of lysophosphatidylglycerol expanded rapidly after cerulenin addition at 20 degrees C, but not at 35 degrees C. Moreover, incorporation of [32P]phosphate into lysophosphatidylglycerol lagged behind incorporation into PG in both the presence and absence of cerulenin at 20 and 35 degrees C. PMID:6767685

  2. Two distinct pools of membrane phosphatidylglycerol in Bacillus megaterium.

    PubMed

    Lombardi, F J; Fulco, A J

    1980-02-01

    The predominant membrane lipid in Bacillus megaterium ATCC 14581, phosphatidylglycerol (PG), is present in two distinct pools, as shown by [32P]phosphate incorporation and chase experiments. One pool (PGt) undergoes rapid turnover of the phosphate moiety, whereas the second pool (PGs) exhibits metabolic stability in this group. The phosphate moiety of the other major phospholipid, phosphatidylethanolamine, is stable to turnover. [32P]phosphate- and [2-3H]glycerol-equilibrated cultures yielded the following glycerolipid composition: 56 mol% PG (34 mol% PGt and 22 mol% PGs), 21 mol% phosphatidylethanolamine, 1 to 2 mol% phosphatidylserine, 20 mol% diglycerides, less than 0.5 mol% cardiolipin, and 0.2 to 0.4 mol% lysophosphatidylglycerol. Accumulation of PG was halted immediately after the addition of cerulenin, an inhibitor of de novo fatty acid synthesis, whereas phosphatidylethanolamine accumulation continued at the expense of the diglyceride and PG pools. Strikingly, initial rates of [32P]phosphate incorporation into PG were unaffected by cerulenin. In control cultures at 35 degrees C, incorporation of [32P]phosphate into PG exhibited a biphasic time course, whereas incorporation into phosphatidylethanolamine was concave upward and lagged behind that of PG during the initial rapid phase of PG incorporation. Finally, levels of lysophosphatidylglycerol expanded rapidly after cerulenin addition at 20 degrees C, but not at 35 degrees C. Moreover, incorporation of [32P]phosphate into lysophosphatidylglycerol lagged behind incorporation into PG in both the presence and absence of cerulenin at 20 and 35 degrees C. PMID:6767685

  3. ELEVATED CO2 AND ELEVATED TEMPERATURE AFFECT CARBON AND NITROGEN CONCENTRATIONS BUT NOT ACCUMULATION IN PSEUDOTSUGA MENZIESII SEEDLINGS

    EPA Science Inventory

    To determine the impact of climate change on concentrations and accumulation of C and N in trees, we grew Pseudotsuga menziesii (Mirb.) Franco (Douglas-fir) seedlings treated with ambient or elevated (+180 mol mol-1) CO2, and with ambient or elevated (+3.5 C) temperature for f...

  4. Parallelization of a Transient Method of Lines Navier-Stokes Code

    NASA Astrophysics Data System (ADS)

    Erşahin, Cem; Tarhan, Tanil; Tuncer, Ismail H.; Selçuk, Nevin

    2004-01-01

    Parallel implementation of a serial code, namely method of lines (MOL) solution for momentum equations (MOLS4ME), previously developed for the solution of transient Navier-Stokes equations for incompressible separated internal flows in regular and complex geometries, is described.

  5. 9,10-Dihydr­oxy-4,4-dimethyl-5,8-dihydro­anthracen-1(4H)-one

    PubMed Central

    Ramírez-Rodríguez, Oney; Martínez-Cifuentes, Maximiliano; Ibañez, Andres; Vega, Andrés; Araya-Maturana, Ramiro

    2008-01-01

    In the title mol­ecule, C16H16O3, the ring system is planar and an intramolecular hydrogen bond is present. The mol­ecular packing is dominated by an inter­molecular hydrogen bond and by π-stacking inter­actions [inter­planar separation 3.8012 Å]. PMID:21202942

  6. Hydrogen-bonding patterns in 5-fluoro­cytosine–melamine co-crystal (4/1)

    PubMed Central

    Mohana, Marimuthu; Muthiah, Packianathan Thomas; Sanjeewa, Liurukara D.; McMillen, Colin D.

    2016-01-01

    The asymmetric unit of the title compound, 4C4H4FN3O·C3H6N6, comprises of two independent 5-fluoro­cytosine (5FC) mol­ecules (A and B) and one half-mol­ecule of melamine (M). The other half of the melamine mol­ecule is generated by a twofold axis. 5FC mol­ecules A and B are linked through two different homosynthons [R 2 2(8) ring motif]; one is formed via a pair of N—H⋯O hydrogen bonds and the second via a pair of N—H⋯N hydrogen bonds. In addition to this pairing, the O atoms of 5FC mol­ecules A and B inter­act with the N2 amino group on both sides of the melamine mol­ecule, forming a DDAA array of quadruple hydrogen bonds and generating a supra­molecular pattern. The 5FC (mol­ecules A and B) and two melamine mol­ecules inter­act via N—H⋯O, N—H⋯N and N—H⋯O, N—H⋯N, C—H⋯F hydrogen bonds forming R 6 6(24) and R 4 4(15) ring motifs. The crystal structure is further strengthened by C—H⋯F, C—F⋯π and π–π stacking inter­actions. PMID:27375887

  7. Crystal structure of 1'-ethyl-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: a hydantoine derivative.

    PubMed

    Benaka Prasad, S B; Naveen, S; Madaiah, M; Lokanath, N K; Warad, Ismail; Abdoh, Muneer

    2015-10-01

    The title compound, C13H13N2O3, a hydantoin derivative, crystallized with two mol-ecules (A and B) in an asymmetric unit. In mol-ecule A, the imidazolidine ring is twisted about the C-N bond involving the spiro C atom, while in mol-ecule B this ring is flat (r.m.s. deviation = 0.010 Å). The pyran rings in both mol-ecules have distorted half-chair conformations. The mean plane of the imidazolidine ring is inclined to the aromatic ring of the chroman unit by 79.71 (11)° in mol-ecule A and 82.83 (12)° in mol-ecule B. In the crystal, pairs of N-H⋯O hydrogen bonds link the individual mol-ecules to form A-A and B-B inversion dimers. The dimers are linked via N-H⋯O and C-H⋯O hydrogen bonds, forming sheets lying parallel to the bc plane, viz. (011). Within the sheets, the A and B mol-ecules are linked by C-H⋯π inter-actions. PMID:26594433

  8. Crystal structure of 15,16-ep-oxy-7β,9α-di-hydroxy-labdane-13(16),14-dien-6-one.

    PubMed

    Singh, Vikram Dev; Kamni; Amina, Musarat; Al-Musayeib, Nawal; Anthal, Sumati; Kant, Rajni

    2015-07-01

    In the title mol-ecule, C20H30O4, both cyclo-hexane rings adopt chair conformations. In the crystal, mol-ecules are connected by O-H⋯O hydrogen bonds forming chains along [100]. In addtion, an intra-molecular O-H⋯O hydrogen bond forms an S(5) ring. PMID:26279920

  9. Ethyl 3-(2,4-difluoro­phen­oxy)-2-(4-methoxy­phen­yl)acrylate

    PubMed Central

    Chen, Wu; Cui, Yong-Ming; Pan, Fei; Xia, Dong-Sheng; Zeng, Qing-Fu

    2008-01-01

    In the title mol­ecule, C18H16F2O4, the two benzene rings form a dihedral angle of 55.2 (2)°. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into chains propagating along the c axis. PMID:21581346

  10. Methyl 2-(2,2,4-trimethyl-6-tosyl­perhydro-1,3-dioxino[5,4-c]pyridin-5-yl)acetate

    PubMed Central

    Selvanayagam, S.; Sridhar, B.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.

    2009-01-01

    The title compound, C20H29NO6S, crystallizes with two mol­ecules in the asymmetric unit, with similar conformations. The dioxane and pyridine rings adopt twist conformations in both mol­ecules. The packing is stabilized by inter­molecular C—H⋯O hydrogen bonds. PMID:21583906

  11. Study on the adsorptive stripping voltammetric determination of trace cerium at a carbon paste electrode modified in situ with cetyltrimethylammonium bromide

    NASA Astrophysics Data System (ADS)

    Liu, Shumei; Li, Junan; Zhang, Shijie; Zhao, Jianqing

    2005-12-01

    A procedure was developed for the determination of trace cerium based on the oxidation of the absorbed cerium (III)-alizarin complexon (ALC) complex at a carbon paste electrode (CPE) modified in situ with cetyltrimethylammonium bromide (CTAB). Optimum experiment conditions included 2.0 × 10 -6 mol l -1 ALC, 6.0 × 10 -5 mol l -1 CTAB , 0.1 mol l -1 acetic acid and sodium acetate (HAc-NaAc) and 0.2 mol l -1 potassium biphthalate (KHP), pH 5.0, an accumulation potential of -0.1 V, and a scan rate of 100 mV s -1. Linearity between peak currents and concentrations existed for 8.0 × 10 -10 to 8.0 × 10 -9 mol l -1 for 120 s accumulation and 8.0 × 10 -9 to 1.0 × 10 -7 mol l -1 for 60 s accumulation. The detection limit after a 120 s preconcentration was 6.0 × 10 -10 mol l -1 (S/N = 3). The relative standard deviation was 4.9% for eight successive determinations on the same electrode surface at 2.0 × 10 -8 mol l -1 level. The procedure was expected to determine trace cerium with elevated selectivity. The results were quite consistent with the certified values for the determination of cerium in rare earth nodular cast iron samples.

  12. Small-angle neutron scattering from polystyrene-DVB networks containing a delta fraction of deuterated polystyrene: evidence for aggregation during polymerization

    SciTech Connect

    Fernandez, A.M.; Widmaier, J.M.; Wignall, G.D.; Sperling, L.H.

    1983-01-01

    Sample No. 1 yielded a mol wt of 70,000 g/mole and a Z-average radius of gyration of 121 A. The delta fraction of polystyrene of interest has a mol wt of 50,000-72,000 g/mole, depending on position, and suggestive of aggregation. Some speculation is made on the aggregation mechanism. (DLC)

  13. (1R*,2S*)-N,N′-Bis[(E)-1H-pyrrol-2-yl­methyl­idene]cyclo­hexane-1,2-diamine monohydrate

    PubMed Central

    Akerman, Kate J.

    2012-01-01

    The title compound, C16H20N4·H2O, was synthesized from cis-1,2-diamino­cyclo­hexane (a racemic mixture of the (1R,2S) and (1S,2R) enanti­omers). The compound crystallized with two mol­ecules (A and B) in the asymmetric unit with a single water solvent mol­ecule per Schiff base mol­ecule. Mol­ecules A and B have similar conformations as illustrated by the least-squares-fit with an r.m.s. deviation of 0.242 Å. The mol­ecules within the asymmetric unit are bridged by hydrogen bonds to the two water mol­ecules, resulting in a heterotetramer. The water mol­ecule acts as both a hydrogen-bond donor and acceptor. The pyrrole-imine units are not co-planar, making an angle of 73.9 (3)° and 76.9 (3)° in mol­ecules A and B, respectively. PMID:23476190

  14. 3,3-Dimethyl-1,2,3,4-tetra­hydro­cyclo­penta­[b]indole-1,2-dione (bruceolline E)

    PubMed Central

    Jordon, Jason A.; Badenock, Jeanese C.; Gribble, Gordon W.; Jasinski, Jerry P.; Golen, James A.

    2012-01-01

    The title compound, C13H11NO2, crystallizes with two mol­ecules in the asymmetric unit. The crystal packing is stabilized by N—H⋯O hydrogen bonds, which link the mol­ecules into chains along [10], and weak C—H⋯O inter­actions. PMID:22346990

  15. (4S,5S)-2-(2-Fluoro­phen­yl)-1,3-dioxolane-4,5-dicarboxamide

    PubMed Central

    Li, Xin-Hua; Wang, De-Cai; Liu, Bo-Nian; Xu, Wei

    2008-01-01

    In the mol­ecule of the title compound, C11H11FN2O4, the five-membered ring adopts an envelope conformation. An intra­molecular N—H⋯F hydrogen bond occurs. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules. PMID:22262969

  16. Dimethyl 4,4-diacetyl­hepta­nedioate

    PubMed Central

    Zhuang, Ling-hua; Wang, Guo-wei

    2009-01-01

    The mol­ecule of the title dicarbonyl compound, C13H20O6, possesses approximate local twofold symmetry. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules, generating a chain structure. PMID:21581838

  17. 2,4-Dichloro­pyrimidine

    PubMed Central

    Chen, Yan; Fang, Zheng; Wei, Ping

    2009-01-01

    The mol­ecule of the title compound, C4H2Cl2N2, is almost planar [maximum deviation = 0.013 (3) Å for a Cl atom]. In the crystal structure, inter­molecular C—H⋯N inter­actions link the mol­ecules into chains. PMID:21583278

  18. The Paenibacillus polymyxa species is abundant among hydrogen-producing facultative anaerobic bacteria in Lake Averno sediment.

    PubMed

    Lal, Sadhana; Romano, Stefano; Chiarini, Luigi; Signorini, Antonella; Tabacchioni, Silvia

    2012-05-01

    Lake Averno sediment was used to isolate the facultative anaerobic bacteria having the potential for H(2) production. Twenty-five out of 35 isolates recovered from the sediment sample produced hydrogen under anaerobic conditions from glucose with yields ranging from 0.1 to 0.49 mol H(2)/mol glucose. Identification based on 16S rRNA gene sequence analysis revealed that most of them belong to the Firmicutes group, with a prevalence of the Paenibacillus polymyxa species. Seven distinct genomic fingerprints among the 11 P. polymyxa isolates were obtained using the random amplified polymorphic DNA (RAPD) technique. Glucose fermentation by P. polymyxa isolates was investigated. Glucose was totally consumed after 3 days of fermentation. The fermentation products were hydrogen (0.18-0.47 mol H(2)/mol glucose), ethanol (0.1-0.5 mol ethanol/mol glucose), and 2,3-butanediol (0.1 mol 2,3-butanediol/mol glucose). Lower amounts of acetic, butyric, formic, lactic, and propionic acids were detected. All metabolic data concerning P. polymyxa isolates were analyzed by cluster analysis to reveal similarities and/or differences with clustering based on RAPD profiles. Despite the high metabolic similarity among almost all P. paenibacillus isolates, results of cluster analyses of metabolic and genetic data do not match completely.

  19. Beef-heart mitochondrial F1-ATPase can use endogenous bound phosphate to synthesize ATP in dimethyl sulfoxide.

    PubMed

    Beharry, S; Bragg, P D

    1991-10-21

    Beef-heart mitochondrial F1-ATPase contained 5 mol of inorganic phosphate bound per mol of F1, following pretreatment with ATP. A portion of the phosphate, bound most likely at a catalytic site, reacted in dimethylsulfoxide with endogenous adenine nucleotide to form ATP.

  20. Inositol is a constituent of detergent-solubilized immunoaffinity-purified rat liver 5'-nucleotidase.

    PubMed Central

    Bailyes, E M; Ferguson, M A; Colaco, C A; Luzio, J P

    1990-01-01

    myo-Inositol analysis of detergent-solubilized immunoaffinity-purified rat liver 5'-nucleotidase showed the presence of 1 mol of myo-inositol/mol of enzyme monomer. This provides unequivocal evidence that the ectoenzyme 5'-nucleotidase is attached to liver membranes by a glycosyl-phosphatidylinositol lipid anchor. PMID:2306224

  1. Crystal structure of (E)-pent-2-enoic acid.

    PubMed

    Peppel, Tim; Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian

    2015-05-01

    The mol-ecule of the title compound, C5H8O2, a low-melting α,β-unsaturated carb-oxy-lic acid, is essentially planar [maximum displacement = 0.0239 (13) Å]. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of O-H⋯O hydrogen bonds. PMID:25995924

  2. Swarm and swim motilities of Salmonella enterica serovar Typhimurium and role of osmoregulated periplasmic glucans

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Background: Salmonella enterica serovar Typhimurium strains synthesize osmoregulated periplasmic glucans (OPGs) under low osmolarity conditions (< 70 mos mol l-1). OPG synthesis is not observed when cells are grown in iso- or hyper-osmotic media (> 400 mos mol l-1). Mutation in OPG structural gene...

  3. Solubilities of Peroxyacetyl Nitrate and Peroxynitrate in Water and Aqueous H(sub 2)SO(sub 4)

    NASA Technical Reports Server (NTRS)

    Leu, M. T.; Zhang, R.

    1998-01-01

    In addition, the effective Henry's law constant and the associative enthalpy change of solvation of PNA in water are determined to be 39.95 mol kg^-1 atm^-1 and -69.84 kJ mol^-1 at 298.15K, respectively.

  4. A Contrast of the Plasma Membrane Lipid Composition of Oat and Rye Leaves in Relation to Freezing Tolerance.

    PubMed Central

    Uemura, M.; Steponkus, P. L.

    1994-01-01

    The lipid composition of the plasma membrane isolated from leaves of spring oat (Avena sativa L. cv Ogle) was vastly different from that of winter rye (Secale cereale L. cv Puma). The plasma membrane of spring oat contained large proportions of phospholipids (28.8 mol% of the total lipids), cerebrosides (27.2 mol%), and acylated sterylglucosides (27.3 mol%) with lesser proportions of free sterols (8.4 mol%) and sterylglucosides (5.6 mol%). In contrast, the plasma membrane of winter rye contained a greater proportion of phospholipids (36.6 mol%), and there was a lower proportion of cerebrosides (16.4 mol%); free sterols (38.1 mol%) were the predominant sterols, with lesser proportions of sterylglucosides (5.6 mol%) and acylated sterylglucosides (2.9 mol%). Although the relative proportions of individual phospholipids, primarily phosphatidylcholine and phosphatidylethanolamine, and the molecular species of these two phospholipids were similar in oat and rye, the relative proportions of di-unsaturated species of these two phospholipids were substantially lower in oat than in rye. The relative proportions of sterol species in oat were different from those in rye; the molecular species of cerebrosides were similar in oat and rye, with only slight differences in the proportions of the individual species. After 4 weeks of cold acclimation, the proportion of phospholipids increased significantly in both oat (from 28.8 to 36.8 mol%) and rye (from 36.6 to 43.3 mol%) as a result of increases in the proportions of phosphatidylcholine and phosphatidylethanolamine. For both oat and rye, the relative proportions of di-unsaturated species increased after cold acclimation, but the increase was greater in rye than in oat. In both oat and rye, this increase occurred largely during the first week of cold acclimation. During the 4 weeks of cold acclimation, there was a progressive decrease in the proportion of cerebrosides in the plasma membrane of rye (from 16.4 to 10.5 mol%), but

  5. Sunlight-driven photochemical halogenation of dissolved organic matter in seawater: a natural abiotic source of organobromine and organoiodine.

    PubMed

    Méndez-Díaz, José Diego; Shimabuku, Kyle K; Ma, Jing; Enumah, Zachary O; Pignatello, Joseph J; Mitch, William A; Dodd, Michael C

    2014-07-01

    Reactions of dissolved organic matter (DOM) with photochemically generated reactive halogen species (RHS) may represent an important natural source of organohalogens within surface seawaters. However, investigation of such processes has been limited by difficulties in quantifying low dissolved organohalogen concentrations in the presence of background inorganic halides. In this work, sequential solid phase extraction (SPE) and silver-form cation exchange filtration were utilized to desalt and preconcentrate seawater DOM prior to nonspecific organohalogen analysis by ICP-MS. Using this approach, native organobromine and organoiodine contents were found to range from 3.2-6.4 × 10(-4) mol Br/mol C and 1.1-3.8 × 10(-4) mol I/mol C (or 19-160 nmol Br L(-1) and 6-36 nmol I L(-1)) within a wide variety of natural seawater samples, compared with 0.6-1.2 × 10(-4) mol Br/mol C and 0.6-1.1 × 10(-5) mol I/mol C in terrestrial natural organic matter (NOM) isolates. Together with a chemical probe method specific for RHS, the SPE+ICP-MS approach was also employed to demonstrate formation of nanomolar levels of organobromine and organoiodine during simulated and natural solar irradiation of DOM in artificial and natural seawaters. In a typical experiment, the organobromine content of 2.1 × 10(-4) mol C L(-1) (2.5 mg C L(-1)) of Suwannee River NOM in artificial seawater increased by 69% (from 5.9 × 10(-5) to 1.0 × 10(-4) mol Br/mol C) during exposure to 24 h of simulated sunlight. Increasing I(-) concentrations (up to 2.0 × 10(-7) mol L(-1)) promoted increases of up to 460% in organoiodine content (from 8.5 × 10(-6) to 4.8 × 10(-5) mol I/mol C) at the expense of organobromine formation under the same conditions. The results reported herein suggest that sunlight-driven reactions of RHS with DOM may play a significant role in marine bromine and iodine cycling.

  6. Sunlight-driven photochemical halogenation of dissolved organic matter in seawater: a natural abiotic source of organobromine and organoiodine.

    PubMed

    Méndez-Díaz, José Diego; Shimabuku, Kyle K; Ma, Jing; Enumah, Zachary O; Pignatello, Joseph J; Mitch, William A; Dodd, Michael C

    2014-07-01

    Reactions of dissolved organic matter (DOM) with photochemically generated reactive halogen species (RHS) may represent an important natural source of organohalogens within surface seawaters. However, investigation of such processes has been limited by difficulties in quantifying low dissolved organohalogen concentrations in the presence of background inorganic halides. In this work, sequential solid phase extraction (SPE) and silver-form cation exchange filtration were utilized to desalt and preconcentrate seawater DOM prior to nonspecific organohalogen analysis by ICP-MS. Using this approach, native organobromine and organoiodine contents were found to range from 3.2-6.4 × 10(-4) mol Br/mol C and 1.1-3.8 × 10(-4) mol I/mol C (or 19-160 nmol Br L(-1) and 6-36 nmol I L(-1)) within a wide variety of natural seawater samples, compared with 0.6-1.2 × 10(-4) mol Br/mol C and 0.6-1.1 × 10(-5) mol I/mol C in terrestrial natural organic matter (NOM) isolates. Together with a chemical probe method specific for RHS, the SPE+ICP-MS approach was also employed to demonstrate formation of nanomolar levels of organobromine and organoiodine during simulated and natural solar irradiation of DOM in artificial and natural seawaters. In a typical experiment, the organobromine content of 2.1 × 10(-4) mol C L(-1) (2.5 mg C L(-1)) of Suwannee River NOM in artificial seawater increased by 69% (from 5.9 × 10(-5) to 1.0 × 10(-4) mol Br/mol C) during exposure to 24 h of simulated sunlight. Increasing I(-) concentrations (up to 2.0 × 10(-7) mol L(-1)) promoted increases of up to 460% in organoiodine content (from 8.5 × 10(-6) to 4.8 × 10(-5) mol I/mol C) at the expense of organobromine formation under the same conditions. The results reported herein suggest that sunlight-driven reactions of RHS with DOM may play a significant role in marine bromine and iodine cycling. PMID:24933183

  7. The gas phase Smiles rearrangement of anions PhO(CH(2))(n)O(-) (n = 2-4). A joint theoretical and experimental approach.

    PubMed

    Wang, Tianfang; Nibbering, Nico M M; Bowie, John H

    2010-09-21

    A combination of experimental data [using (18)O labelling fragmentation data together with metastable ion studies in a reverse sector mass spectrometer (from a previous study)] and ab initio reaction coordinate studies at the CCSD(T)/6-31++G(d,p)//B3LYP/6-31++G(d,p) level of theory, have provided the following data concerning the formation of PhO(-) in the gas-phase from energized systems PhO(CH(2))(n)O(-) (n = 2-4). All DeltaG values were calculated at 298 K. (1) PhO(CH(2))(2)O(-) effects an ipso Smiles rearrangement (DeltaG(r) = +35 kJ mol(-1); barrier to transition state DeltaG(#) = +40 kJ mol(-1)) equilibrating the two oxygen atoms. The Smiles intermediate reverts to PhO(CH(2))(2)O(-) which then undergoes an S(N)i reaction to form PhO(-) and ethylene oxide (DeltaG(r) = -24 kJ mol(-1); DeltaG(#) = +54 kJ mol(-1)). (2) The formation of PhO(-) from energized PhO(CH(2))(3)O(-) is more complex. Some 85% of the PhO(-) formed originates via a Smiles intermediate (DeltaG(r) = +52 kJ mol(-1); DeltaG(#) = +61 kJ mol(-1)). This species reconverts to PhO(CH(2))(3)O(-) which then fragments to PhO(-) by two competing processes, namely, (a) an S(N)i process yielding PhO(-) and trimethylene oxide (DeltaG(r) = -27 kJ mol(-1); DeltaG(#) = +69 kJ mol(-1)), and (b) a dissociation process giving PhO(-), ethylene and formaldehyde (DeltaG(r) = -65 kJ mol(-1); DeltaG(#) = +69 kJ mol(-1)). The other fifteen percent of PhO(-) is formed prior to formation of the Smiles intermediate, occurring directly by the S(N)i and dissociation processes outlined above. The operation of two fragmentation pathways is supported by the presence of a composite metastable ion peak. (3) Energized PhO(CH(2))(4)O(-) fragments exclusively by an S(N)i process to form PhO(-) and tetrahydrofuran (DeltaG(r) = -101 kJ mol(-1); DeltaG(#) = +53 kJ mol(-1)). The Smiles ipso cyclization (DeltaG(r) = +64 kJ mol(-1); DeltaG(#) = +74 kJ mol(-1)) is not detected in this system. PMID:20644888

  8. The spatial distribution and speciation of iron in buoyant hydrothermal plumes of the Mid-Cayman Rise

    NASA Astrophysics Data System (ADS)

    Cron, B. R.; Toner, B. M.; Bennett, S. A.; German, C. R.; Dick, G.; Breier, J. A.

    2012-12-01

    Biogeochemical cycling of elements, such as iron and sulfur, at mid-ocean ridge spreading centers may modulate hydrothermal fluxes to the ocean. To better understand the nature and scale of these processes, the geochemical gradients in buoyant plumes were examined at the Mid-Cayman Rise, a short (~110 km) ultra-slow spreading center in the Caribbean Sea that hosts the deepest known high temperature venting. Changes in particulate iron and sulfur speciation were measured in the first 40-50 m of buoyant plumes at two vent fields, Von Damm (2,300m) and Piccard (5,000m). These data will be used to identify products of precipitation reactions and define particulate energy sources available for microbial metabolism. A series of samples were collected by in situ filtration at 0.5 m and 50 m above the Beebe Vents, Piccard hydrothermal field and at 1 m, 8 m, and 40 m above the central spire of the Von Damm vent field using the ROV Jason and CTD-casts. Samples were packaged under dinitrogen and frozen shipboard to preserve oxidation-reduction sensitive species for microprobe Fe 1s and S 1s X-ray absorption near edge structure (XANES) spectroscopy (Advanced Light Source, Lawrence Berkeley National Laboratory, beamline 10.3.2). The Von Damm vent is characterized by shimmering vent fluids with dilute particulates in the buoyant plume. Within the particulate phase, the Von Damm buoyant plume was comprised of 38 mol % Fe-sulfides, 40 mol % Fe(II), and 21 mol % Fe(III) at 1 m. At 8 m it is comprised of 32 mol % Fe-sulfides, 7 % Fe(II), and 59 mol % Fe(III). When the plume reaches 40 m, it is 6 mol % Fe-sulfides, 8 mol % Fe(II), 72 mol % Fe(III), and 14 mol % Fe(0). The Beebe vents are characterized by very dense particle formation in their buoyant plumes. The Beebe vent plume sampled comprised 65 mol % sulfides, 3 % mol Fe(II) & 32 mol % Fe(III)¬¬¬¬ at 0.5 m. As the plume reached 50 m above the vent, the fluids were 43 mol % sulfide and 56 mol % Fe(III). Both buoyant plume

  9. N′-(3,5-Di-tert-butyl-4-hydroxy­benzyl­idene)-2-hydroxy­benzohydrazide methanol solvate

    PubMed Central

    Yehye, Wagee A.; Ariffin, Azhar; Ng, Seik Weng

    2008-01-01

    The asymmetric unit of the title compound, C22H28N2O3·CH4O, consists of two independent Schiff base mol­ecules and two independent methanol solvent mol­ecules. In one Schiff base mol­ecule, the 2-hydr­oxy group forms an intra­molecular hydrogen bond with the amide O atom, whereas in the other Schiff base mol­ecule, the 2-hydr­oxy-substituted benzene ring is oriented so that the 2-hydr­oxy group serves as hydrogen-bond acceptor for the amide NH group. In the crystal structure, Schiff base mol­ecules inter­act with methanol solvent to furnish a hydrogen-bonded chain. PMID:21203167

  10. Crystal structure of 1-(4-formyl­benzyl­idene)thio­semicarbazone

    PubMed Central

    Carballo, Rosa; Pino-Cuevas, Arantxa; Vázquez-López, Ezequiel M.

    2014-01-01

    The asymmetric unit of the title compound, C9H9N3OS, contains two approximately planar mol­ecules (r.m.s. deviations for 14 non-H atoms = 0.094 and 0.045 Å), with different conformations. In one of them, the C=O group is syn to the S atom and in the other it is anti. Each mol­ecule features an intra­molecular N—H⋯N hydrogen bond, which generates an S(5) ring. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds, generating discrete networks; the syn mol­ecules form [010] chains and the anti mol­ecules form (100) sheets. PMID:25309285

  11. Crystal structure of 3-[(E)-(2-hy-droxy-3-meth-oxy-benzyl-idene)amino]-1-methyl-1-phenyl-thio-urea.

    PubMed

    Gangadharan, Rajeswari; Muralisankar, Mathiyan; Sreekanth, Anandaram; Rahman, Abdullakutty Anees; Sethusankar, K

    2016-05-01

    In the asymmetric unit of the title compound, C16H17N3O2S, there are two independent mol-ecules (A and B), which show an E conformation with respect to the C=N bond. An intra-molecular O-H⋯N hydrogen bond with an S(6) motif stabilizes the mol-ecular structure. The terminal phenyl and benzene rings are almost orthogonal to each other, the dihedral angle being 87.47 (13)° for mol-ecule A and 89.86 (17)° for mol-ecule B. In the crystal, weak bifurcated N-H⋯(O,O) hydrogen bonds link the two independent mol-ecules, forming a supra-molecular chain with a C (2) 1(14)[R (2) 1(5)] motif along the b axis. A weak C-H⋯O inter-action is also observed in the chain. PMID:27308000

  12. 4-Hydroxy-4,6a,6b,9,9,12a,14b-heptamethylperhydropicen-3-one hemihydrate isolated from Adiantum incisum

    PubMed Central

    Hussain, Altaf; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; M. Khan, Khalid

    2008-01-01

    The title compound, C29H48O2·0.5H2O, is a triterpenoid isolated from the stems and rhizomes of Adiantum incisum. The basic skeleton of the mol­ecule contains five six-membered rings, all adopting chair conformations, bearing a total of seven methyl, one hydroxyl and a keto group. There are two mol­ecules of the triterpene and one water molecule of crystallization in the asymmetric unit. The two unique triterpenoid mol­ecules hydrogen-bond directly via an O—H⋯O=C inter­action, and are also bridged by the water mol­ecule. The water also bridges to another pair of hydrogen-bonded triterpenoid mol­ecules. PMID:21200829

  13. Methyl N′-[(E)-2-methoxy­benzyl­idene]­hydrazinecarboxyl­ate

    PubMed Central

    Lv, Lu-Ping; Yu, Wen-Bo; Lu, Zhong-Hao; Li, Wei-Wei; Hu, Xian-Chao

    2009-01-01

    The title compound, C10H12N2O3, crystallizes with two independent mol­ecules in the asymmetric unit. The side chains in the two independent mol­ecules have slightly different orientations, with the C=N—N—C torsion angle being 169.19 (14)° in one of the mol­ecules and −179.86 (14)° in the other. Each independent mol­ecule adopts a trans configuration with respect to the C=N bond. In the crystal structure, mol­ecules are linked into chains running along [001] by N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds. In addition, an inter­molecular C—H⋯π inter­action is observed. PMID:21583900

  14. (S,Z)-3-Phenyl-2-[(1,1,1-tri­chloro-7-meth­oxy-2,7-dioxohept-3-en-4-yl)amino]­propanoic acid monohydrate

    PubMed Central

    Flores, Alex Fabiani Claro; Vicenti, Juliano Rosa de Menezes; Pizzuti, Lucas; Campos, Patrick Teixeira

    2014-01-01

    In the title compound, C17H18Cl3NO5·H2O, intra­molecular N—H⋯O and C—H⋯Cl hydrogen bonds form S(6) and S(5) ring motifs, respectively. The chiral organic mol­ecule is connected to the solvent water mol­ecule by a short O—H⋯O hydrogen bond. In the crystal, a weak C—H⋯Cl inter­action connects the organic mol­ecules along [100] while the water mol­ecules act as bridges between the organic mol­ecules in both the [100] and [010] directions, generating layers parallel to the ab plane. PMID:24764886

  15. Crystal structure of (E)-1-(4-tert-butyl­phen­yl)-2-(4-iodo­phen­yl)ethene

    PubMed Central

    Chen, Zhiwei; Moxey, Graeme J.

    2015-01-01

    The title compound, C18H19I, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. Both mol­ecules have an E conformation about the bridging C=C bond. They differ in the orientation of the two benzene rings; the dihedral angle being 12.3 (5)° in mol­ecule A, but only 1.0 (6)° in mol­ecule B. In the crystal, the individual mol­ecules are linked by C—I⋯π inter­actions forming zigzag A and zigzag B chains propagating along [001]. The structure was refined as an inversion twin [Flack parameter = 0.48 (2)]. PMID:25995920

  16. Low-melting point heat transfer fluid

    DOEpatents

    Cordaro, Joseph G.; Bradshaw, Robert W.

    2011-04-12

    A low-melting point, heat transfer fluid comprising a mixture of LiNO.sub.3, NaNO.sub.3, KNO.sub.3, NaNO.sub.2 and KNO.sub.2 salts where the Li, Na and K cations are present in amounts of about 20-33.5 mol % Li, about 18.6-40 mol % Na, and about 40-50.3 mol % K and where the nitrate and nitrite anions are present in amounts of about 36-50 mol % NO.sub.3, and about 50-62.5 mol % NO.sub.2. These compositions can have liquidus temperatures between 70.degree. C. and 80.degree. C. for some compositions.

  17. Changes in molar volume and heat capacity of actin upon polymerization.

    PubMed Central

    Quirion, F; Gicquaud, C

    1993-01-01

    We have used densimetry and microcalorimetry to measure the changes in molar volume and heat capacity of the actin molecule during Mg(2+)-induced polymerization. Molar volume is decreased by 720 ml/mol. This result is in contradiction with previous measurements by Ikkai and Ooi [(1966) Science 152, 1756-1757], and by Swezey and Somero [(1985) Biochemistry 24, 852-860]: both of these groups reported increases in actin volume during polymerization, of 391 ml/mol and 63 ml/mol respectively. We also observed a decrease in heat capacity of about 69.5 kJ.K-1.mol-1 during polymerization. This is in agreement with the concept of conformational fluctuation of proteins proposed by Lumry and Gregory [(1989) J.Mol. Liq. 42, 113-144]whereby either ligand binding by a protein or monomer-monomer interaction decreases the protein's conformational flexibility. PMID:8240275

  18. Paleoenvironmental implications of early diagenetic siderites of the Paraíba do Sul Deltaic Complex, eastern Brazil

    NASA Astrophysics Data System (ADS)

    Rodrigues, Amanda Goulart; De Ros, Luiz Fernando; Neumann, Reiner; Borghi, Leonardo

    2015-06-01

    Abundant early diagenetic siderites occur as spherulites and rhombohedral microcrystalline and macrocrystalline crystals in the cores of the 2-MU-1-RJ well, drilled in the Paraíba do Sul Deltaic Complex, Rio de Janeiro (Brazil). The host sediments of the siderites are siliciclastic, hybrid, and carbonate deposits. Intense pedogenetic processes affected the siliciclastic sediments immediately after deposition, comprising clay illuviation, plants bioturbation, feldspar dissolution, and iron oxide/hydroxide precipitation. Siderite and pyrite are the main diagenetic constituents. The other diagenetic products are kaolinite, smectite, argillaceous and carbonate pseudomatrix, quartz overgrowths, diagenetic titanium minerals, jarosite, and iron oxides/hydroxides. Early diagenetic siderites were separated into four groups based on their elemental and stable isotopic composition, as well as on their paragenetic relationships with the other constituents and with the host sediments. Spherulitic to macrocrystalline siderites from group 1 are almost pure (average: 94.7 mol% FeCO3; 1.2 mol% MgCO3; 2.3 mol% CaCO3; 1.8 mol% MnCO3) and precipitated from meteoric porewaters in continental siliciclastic rocks under suboxic conditions (δ18Ovpdb values range in - 10.28 to - 5.57‰ and the δ13Cvpdb values in - 12.68 to - 4.33‰). Microcrystalline rhombohedral siderites from group 2 have zonation due to substantial Ca and Mg substitution (core average: 78.5 mol% FeCO3; 4.2 mol% MgCO3; 15.7 mol% CaCO3; 1.6 mol% MnCO3; edge average: 74.0 mol% FeCO3; 9.2 mol% MgCO3; 15.6 mol% CaCO3; 1.1 mol% MnCO3), and δ13Cvpdb and δ18Ovpdb values of + 0.17‰ and - 1.96‰, precipitated from marine porewaters in packstones/wackestones under methanogenic conditions. The group 3 is represented by irregular spherulitic siderites with moderate Ca and Mg substitutions (average: 80.2 mol% FeCO3; 7.9 mol% MgCO3; 11.3 mol% CaCO3; 0.6 mol% MnCO3), with δ18Ovpdb values ranging from - 5.96 to - 7.61‰ and

  19. 4-Amino-N-(4,6-di-methyl-pyrimidin-2-yl)benzene-sulfonamide-1,4-di-aza-bicyclo-[2.2.2]octane (2/1).

    PubMed

    Arman, Hadi D; Kaulgud, Trupta; Tiekink, Edward R T

    2013-10-01

    The asymmetric unit of the title co-crystal, C12H14N4O2S·0.5C6H12N2, comprises the sulfonamide mol-ecule and half a mol-ecule of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO), the latter being disposed about a crystallographic twofold rotation axis. In the sulfonamide mol-ecule, the aromatic rings are almost perpendicular to one another [dihedral angle = 75.01 (8)°]. In the crystal, mol-ecules are connected into a three-mol-ecule aggregate via amide-DABCO N-H⋯N hydrogen bonds, and these are connected into a three-dimensional architecture via amino-DABCO N-H⋯O and amino-pyrimidine N-H⋯N hydrogen bonds.

  20. Crystal structure of (E)-4-{1-[2-(car­bamo­thio­yl)hydrazin-1-yl­idene]ethyl}phenyl 4-methyl­benzoate

    PubMed Central

    Mani, Karthik Ananth; Viswanathan, Vijayan; Narasimhan, S.; Velmurugan, Devadasan

    2015-01-01

    The asymmetric unit of the title compound, C17H17N3O2S, consists of two independent mol­ecules, A and B, with different conformations: in mol­ecule A, the dihedral angles between the central benzene ring and the pendant tolyl and carbamo­thio­ylhydrazono groups are 71.12 (9) and 5.95 (8)°, respectively. The corresponding angles in mol­ecule B are 50.56 (12) and 26.43 (11)°, respectively. Both mol­ecules feature an intra­molecular N—H⋯N hydrogen bond, which closes an S(5) ring. In the crystal, mol­ecules are linked by N—H⋯O, N—H⋯S and C—H⋯O hydrogen bonds, generating a three-dimensional network. PMID:25705498

  1. Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions

    NASA Astrophysics Data System (ADS)

    Ventura, Oscar N.; Segovia, Marc

    2005-02-01

    The experimental enthalpy of formation of perfluoropropane (C 3F 8), reported originally as -1729 kJ/mol and latter corrected to -1784.7 kJ/mol, is reexamined at the light of density functional and model chemistry (G3, CBS-4, CBS-Q) calculations of several isodesmic reactions relating C 3F 8 to smaller fluoroalkanes. The average enthalpy of formation of C 3F 8 obtained from all reactions studied was -1739 ± 12 kJ/mol at the DFT level and -1748 ± 12 kJ/mol at the ab initio level, thus ruling out the larger experimental value. A value of -1732 ± 5 kJ/mol is recommended from careful analysis of the theoretical results.

  2. Alumina-Reinforced Zirconia Composites

    NASA Technical Reports Server (NTRS)

    Choi, Sung R.; Bansal, Narottam P.

    2003-01-01

    Alumina-reinforced zirconia composites, used as electrolyte materials for solid oxide fuel cells, were fabricated by hot pressing 10 mol percent yttria-stabilized zirconia (10-YSZ) reinforced with two different forms of alumina particulates and platelets each containing 0 to 30 mol percent alumina. Major mechanical and physical properties of both particulate and platelet composites including flexure strength, fracture toughness, slow crack growth, elastic modulus, density, Vickers microhardness, thermal conductivity, and microstructures were determined as a function of alumina content either at 25 C or at both 25 and 1000 C. Flexure strength and fracture toughness at 1000 C were maximized with 30 particulate and 30 mol percent platelet composites, respectively, while resistance to slow crack growth at 1000 C in air was greater for 30 mol percent platelet composite than for 30 mol percent particulate composites.

  3. Enthalpies of melting of LnSF compounds (Ln = La, Ce, Pr, Nd, Sm)

    NASA Astrophysics Data System (ADS)

    Andreev, P. O.; Mikhalkina, O. G.; Andreev, O. V.; Elyshev, A. V.

    2015-05-01

    The melting temperatures and enthalpies of such congruently melting compounds as LaSF ( T m = 1713 ± 7 K, Δ H = 45.7 ± 4.6 kJ/mol), CeSF ( T m = 1683 ± 7 K, Δ H = 40.7 ± 4.1 kJ/mol), PrSF ( T m = 1661 ± 7 K, Δ H = 39.7 ± 4.0 kJ/mol), NdSF ( T m = 1654 ± 7 K, Δ H = 40.2 ± 4.0 kJ/mol), and SmSF ( T m = 1587 ± 7 K, Δ H = 36.1 ± 3.6 kJ/mol) are determined via synchronous thermal analysis. The tetrad effect is evident in the change of the melting temperatures and enthalpies of LnSF compounds (Ln = La, Ce, Pr, Nd, Sm) depending on r(Ln3+).

  4. Development of traceable precision dynamic dilution method to generate dimethyl sulphide gas mixtures at sub-nanomole per mole levels for ambient measurement.

    PubMed

    Kim, Mi Eon; Kim, Yong Doo; Kang, Ji Hwan; Heo, Gwi Suk; Lee, Dong Soo; Lee, Sangil

    2016-04-01

    Dimethyl sulphide (DMS) is an important compound in global atmospheric chemistry and climate change. Traceable international standards are essential for measuring accurately the long-term global trend in ambient DMS. However, developing accurate gas standards for sub-nanomole per mole (nmol/mol) mole fractions of DMS in a cylinder is challenging, because DMS is reactive and unstable. In this study, a dynamic dilution method that is traceable and precise was developed to generate sub-nmol/mol DMS gas mixtures with a dynamic dilution system based on sonic nozzles and a long-term (>5 years) stable 10 μmol/mol parent DMS primary standard gas mixtures (PSMs). The dynamic dilution system was calibrated with traceable methane PSMs, and its estimated dilution factors were used to calculate the mole fractions of the dynamically generated DMS gas mixtures. A dynamically generated DMS gas mixture and a 6 nmol/mol DMS PSM were analysed against each other by gas chromatography with flame-ionisation detection (GC/FID) to evaluate the dilution system. The mole fractions of the dynamically generated DMS gas mixture determined against a DMS PSM and calculated with the dilution factor agreed within 1% at 6 nmol/mol. In addition, the dynamically generated DMS gas mixtures at various mole fractions between 0.4 and 11.7 nmol/mol were analysed by GC/FID and evaluated for their linearity. The analytically determined mole fractions showed good linearity with the mole fractions calculated with the dilution factors. Results showed that the dynamic dilution method generates DMS gas mixtures ranging between 0.4 nmol/mol and 12 nmol/mol with relative expanded uncertainties of less than 2%. Therefore, the newly developed dynamic dilution method is a promising reference method for generating sub-nmol/mol DMS gas standards for accurate ambient measurements.

  5. A model to predict the ATP equivalents of macronutrients absorbed from food.

    PubMed

    Coles, Leah; Rutherfurd, Shane; Moughan, Paul

    2013-02-26

    Calculating the physiologically available energy of food at the cellular level (ATP), based on known stoichiometric relationships and predicted nutrient uptake from the human digestive tract may be more accurate than using currently available factorial or empirical models for estimating dietary energy. The objective was to develop a model that can be used for describing the ATP costs/yields associated with the total tract uptake of the energy-yielding nutrients for an adult human in a state of weight loss (sub-maintenance energy intakes). A series of predictive equations for determining ATP yields/costs were developed and applied to the uptake of each energy-yielding nutrient, as predicted separately in the upper-digestive tract and the hindgut using a dual in vivo-in vitro digestibility assay. The costs associated with nutrient ingestion, absorption and transport and with the synthesis and excretion of urea produced from amino acid catabolism were calculated. ATP yields (not including costs associated with digestion, absorption and transport) were predicted as 28.9 mol ATP per mol glucose; 4.7-32.4 mol ATP per mol amino acid and 10.1 mol ATP per mol ethanol, while yields for fatty acids ranged from 70.8 mol ATP per mol lauric acid (C12) to 104 mol ATP per mol linolenic acid (C18 : 3). The energetic contribution of hindgut fermentation was predicted to be 101.7 mmol ATP per g organic matter fermented. The model is not proposed as a new system for describing the energy value of foods in the diet generally, but is a means to give a relative ranking of foods in terms of physiologically available energy (ATP) with particular application in the development of specialised weight-loss foods.

  6. Electrochemically assisted microbial production of hydrogen from acetate.

    PubMed

    Liu, Hong; Grot, Stephen; Logan, Bruce E

    2005-06-01

    Hydrogen production via bacterial fermentation is currently limited to a maximum of 4 moles of hydrogen per mole of glucose, and under these conditions results in a fermentation end product (acetate; 2 mol/mol glucose) that bacteria are unable to further convert to hydrogen. It is shown here that this biochemical barrier can be circumvented by generating hydrogen gas from acetate using a completely anaerobic microbial fuel cell (MFC). By augmenting the electrochemical potential achieved by bacteria in this MFC with an additional voltage of 250 mV or more, it was possible to produce hydrogen at the cathode directly from the oxidized organic matter. More than 90% of the protons and electrons produced by the bacteria from the oxidation of acetate were recovered as hydrogen gas, with an overall Coulombic efficiency (total recovery of electrons from acetate) of 60-78%. This is equivalent to an overall yield of 2.9 mol H2/mol acetate (assuming 78% Coulombic efficiency and 92% recovery of electrons as hydrogen). This bio-electrochemically assisted microbial system, if combined with hydrogen fermentation that produces 2-3 mol H2/mol glucose, has the potential to produce ca. 8-9 mol H2/mol glucose at an energy cost equivalent to 1.2 mol H2/mol glucose. Production of hydrogen by this anaerobic MFC process is not limited to carbohydrates, as in a fermentation process, as any biodegradable dissolved organic matter can theoretically be used in this process to generate hydrogen from the complete oxidation of organic matter.

  7. Development and metrological characterization of a tunable diode laser absorption spectroscopy (TDLAS) spectrometer for simultaneous absolute measurement of carbon dioxide and water vapor.

    PubMed

    Pogány, Andrea; Wagner, Steven; Werhahn, Olav; Ebert, Volker

    2015-01-01

    Simultaneous detection of two analytes, carbon dioxide (CO2) and water vapor (H2O), has been realized using tunable diode laser absorption spectroscopy (TDLAS) with a single distributed feedback diode laser at 2.7 μm. The dynamic range of the spectrometer is extended from the low parts per million to the percentage range using two gas cells, a single-pass cell with 0.77 m, and a Herriott-type multipass cell with 76 m path length. Absolute measurements were carried out, i.e., amount fractions of the analytes were calculated based on previously determined spectral line parameters, without the need for an instrument calibration using gas standards. A thorough metrological characterization of the spectrometer is presented. We discuss traceability of all parameters used for amount fraction determination and provide a comprehensive uncertainty assessment. Relative expanded uncertainties (k = 2, 95% confidence level) of the measured amount fractions are shown to be in the 2-3% range for both analytes. Minimum detectable amount fractions are 0.16 μmol/mol for CO2 and 1.1 μmol/mol for H2O for 76 m path length and 5 s averaging time. This corresponds to normalized detection limits of 27 μmol/mol m Hz(-1/2) for CO2 and 221 μmol/mol m Hz(-1/2) for H2O. Precision of the spectrometer, determined using Allan variance analysis, is 3.3 nmol/mol for CO2 and 21 nmol/mol for H2O. The spectrometer has been validated using reference gas mixtures with known CO2 and H2O amount fractions. An application example of the absolute TDLAS spectrometer as a reference instrument to validate other sensors is also presented.

  8. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17.

    PubMed

    Miliordos, Evangelos; Xantheas, Sotiris S

    2015-06-21

    We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD(T)] binding energies with basis sets up to pentuple zeta quality for the (H2O)m=2-6,8 water clusters. Our best CCSD(T)/Complete Basis Set (CBS) estimates are -4.99 ± 0.04 kcal/mol (dimer), -15.8 ± 0.1 kcal/mol (trimer), -27.4 ± 0.1 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D2d octamer), and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (De) and basis set superposition error-corrected (De (CP)) binding energies recovered with respect to the CBS limit falls into a narrow range on either sides of the CBS limit for each basis set for all clusters. In addition, this range decreases upon increasing the basis set. Relatively accurate estimates (within <0.5%) of the CBS limits can be obtained when using the "23, 13" (for the AVDZ set) or the "12, 12" (for the AVTZ, AVQZ, and AV5Z sets) mixing ratio between De and De (CP). These mixing rations are determined via a least-mean-squares approach from a dataset that encompasses clusters of various sizes. Based on those findings, we propose an accurate and efficient computational protocol that can be presently used to estimate accurate binding energies of water clusters containing up to 30 molecules (for CCSD(T)) and up to 100 molecules (for MP2).

  9. Mixed feeds of glycerol and methanol can improve the performance of Pichia pastoris cultures: A quantitative study based on concentration gradients in transient continuous cultures.

    PubMed

    Jungo, Carmen; Marison, Ian; von Stockar, Urs

    2007-03-10

    Transient continuous cultures constitute a means to speed up strain characterization, by avoiding the need for many time-consuming steady-state experiments. In this study, mixed substrate growth on glycerol and methanol of a Pichia pastoris strain expressing and secreting recombinant avidin was characterized quantitatively by performing a nutrient gradient with linear increase of the methanol fraction in the feed medium from 0.5 to 0.93 C-mol C-mol(-1) at a dilution rate of 0.06 h(-1). The influence of the methanol fraction in the feed medium on recombinant avidin productivity and on specific alcohol oxidase activity were also examined. Results showed that, compared with cultures on methanol as sole carbon source, the specific recombinant avidin production rate was the same provided the methanol fraction in the feed medium was higher than 0.6 C-mol C-mol(-1). The volumetric avidin production rate was even 1.1-fold higher with a methanol fraction in the feed medium of 0.62 C-mol C-mol(-1) as a result of the higher biomass yield on mixed substrate growth compared with methanol alone. Moreover, since heat production and oxygen uptake rates are lower during mixed substrate growth on glycerol and methanol, mixed substrate cultures present technical advantages for the performance of high cell density P. pastoris cultures. Results obtained in a high cell density fed-batch culture with a mixed feed of 0.65 C-mol C-mol(-1) methanol and 0.35 C-mol C-mol(-1) glycerol were in agreement with results obtained during the transient nutrient gradient.

  10. Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-yl­idene)-N-phenyl­hydra­zine-1-carbo­thio­amide

    PubMed Central

    Vimala, G.; Haribabu, J.; Karvembu, R.; Kumar, B. V. N. Phani; SubbiahPandi, A.

    2015-01-01

    The title compound, C22H18N4OS, crystallized with four independent mol­ecules (A, B, C and D) in the asymmetric unit. All four mol­ecules have a Z conformation about the C=N bond with the benzyl ring being inclined to the indoline ring mean planes by 73.4 (2), 77.9 (2), 73.2 (2) and 77.2 (2)° in mol­ecules A, B, C and D, respectively. In mol­ecules A and B, the phenyl ring is inclined to the mean plane of the indoline ring mean plane by 12.0 (2) and 12.2 (2)°, respectively. However, in mol­ecules C and D, the same dihedral angles are larger, viz. 37.3 (2) and 36.4 (2)°, respectively. Consequently, the benzyl and phenyl rings are almost normal to one another in mol­ecules A and B [dihedral angles = 80.3 (3) and 87.1 (3)°, respectively], while in mol­ecules C and D, the same dihedral angles are only 48.8 (2) and 43.8 (3)°, respectively. There is an intra­molecular N—H⋯O hydrogen bond in each mol­ecule with an S(6) ring motif. There are also short intra­molecular N—H⋯N and C—H⋯S contacts in each mol­ecule. In the crystal, mol­ecules are linked via C—H⋯S hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a final BASF value of 0.110 (1). PMID:25844226

  11. Diffusive transport parameters of deuterium through China reduced activation ferritic-martensitic steels

    NASA Astrophysics Data System (ADS)

    Wang, Bo; Liu, Lingbo; Xiang, Xin; Rao, Yongchu; Ye, Xiaoqiu; Chen, Chang An

    2016-03-01

    Reduced Activation Ferritic/Martensitic (RAFM) steels have been considered as the most promising candidate structure materials for a fusion reactor. In the recent decades, two new types of RAFM steels, called China Low Activation Martensitic (CLAM) steel and China Low-activation Ferritic (CLF-1) steel, have been developed. The gas evolution permeation technique has been used to investigate diffusive transport parameters of deuterium through CLAM and CLF-1 over the temperature range 623 ∼ 873 K at deuterium pressure of 105 Pa. The resultant transport parameters are: Φ (mol. m-1 s-1 Pa-1/2) = 5.40 × 10-8 exp (-46.8 (kJ. mol-1)/RT), D(m2 s-1) = 3.81 × 10-7 exp(-24.0(kJ. mol-1)/RT) and S (mol. m-3 Pa-1/2) = 1.42 × 10-1 exp(-22.8(kJ. mol-1)/RT) for CLAM; while Φ(mol m-1 s-1 Pa-1/2) = 1.76 × 10-8 exp(-43.9(kJ. mol-1)/RT), D(m2. s-1) = 1.02 × 10-7 exp(-16.9(kJ. mol-1)/RT) and S(mol. m-1 Pa-1/2) = 1.73 × 10-1 exp(-27.0(kJ. mol-1) /RT) for CLF-1. The results show that CLAM is more permeable than CLF-1, thus it is easier for hydrogen isotopes to transport and be removed.

  12. Deactivation of ferrylmyoglobin by vanillin as affected by vanillin binding to β-lactoglobulin.

    PubMed

    Libardi, Silvia Helena; Borges, Júlio C; Skibsted, Leif H; Cardoso, Daniel R

    2011-06-01

    Vanillin was found to be efficient as a deactivator of ferrylmyoglobin with a second-order rate constant of k(2) = 57 ± 1 L mol(-1) s(-1) for reduction to metmyoglobin with ΔH(‡) = 58.3 ± 0.3 kJ mol(-1) and ΔS(‡) = -14 ± 1 J mol(-1) K(-1) in aqueous pH 7.4 solution at 25 °C. Binding to β-lactoglobulin (βLG) was found to affect the reactivity of vanillin at 25 °C only slightly to k(2) = 48 ± 2 L mol(-1) s(-1) (ΔH(‡) = 68.4 ± 0.4 kJ mol(-1) and ΔS(‡) = 17 ± 1 J mol(-1) K(-1)) for deactivation of ferrylmyoglobin. Binding of vanillin to βLG was found to have a binding stoichiometry vanillin/βLG > 10 with K(A) = 6 × 10(2) L mol(-1) and an apparent total ΔH° of approximately -38 kJ mol(-1) and ΔS° = -55.4 ± 4 J mol(-1) K(-1) at 25 °C and ΔC(p, obs) = -1.02 kJ mol(-1) K(-1) indicative of increasing ordering in the complex, as determined by isothermal titration microcalorimetry. From tryptophan fluorescence quenching for βLG by vanillin, approximately one vanillin was found to bind to each βLG far stronger with K(A) = 5 × 10(4) L mol(-1) and a ΔH° = -10.2 kJ mol(-1) and ΔS° = 55 J mol(-1) K(-1) at 25 °C. The kinetic entropy/enthalpy compensation effect seen for vanillin reactivity by binding to βLG is concluded to relate to the weakly bound vanillin oriented through hydrogen bonds on the βLG surface with the phenolic group pointing toward the solvent, in effect making both ΔH(‡) and ΔS(‡) more positive. The more strongly bound vanillin capable of tryptophan quenching in the βLG calyx seems less or nonreactive.

  13. Gas exchange rates of potato stands for bioregenerative life support

    NASA Astrophysics Data System (ADS)

    Wheeler, Raymond M.; Stutte, Gary W.; Mackowiak, Cheryl L.; Yorio, Neil C.; Sager, John C.; Knott, William M.

    Plants can provide a means for removing carbon dioxide (CO2) while generating oxygen (O2) and clean water for life support systems in space. To study this, 20 m2 stands of potato (Solanum tuberosum L.) plants were grown in a large (113 m3 vol.), atmospherically closed chamber. Photosynthetic uptake of CO2 by the stands was detected about 10 DAP (days after planting), after which photosynthetic rates rose rapidly as stand ground cover and total light interception increased. Photosynthetic rates peaked ca. 50 DAP near 45 μmol CO2 m-2 s-1 under 865 μmol m-2 s-1 PPF (average photosynthetic photon flux), and near 35 μmol CO2 m-2 s-1 under 655 μmol m-2 s-1 PPF. Short term changes in PPF caused a linear response in stand photosynthetic rates up to 1100 μmol m-2 s-1 PPF, with a light compensation point of 185 μmol m-2 s-1 PPF. Comparisons of stand photosynthetic rates at different CO2 concentrations showed a classic C3 response, with saturation occurring near 1200 μmol mol-1 CO2 and compensation near 100 μmol mol-1 CO2. In one study, the photoperiod was changed from 12 h light/12 h dark to continuous light at 58 DAP. This caused a decrease in net photosynthetic rates within 48 h and eventual damage (scorching) of upper canopy leaves, suggesting the abrupt change stressed the plants and/or caused feedback effects on photosynthesis. Dark period (night) respiration rates increased during early growth as standing biomass increased and peaked near 9 μmol CO2 m-2 s-1 ca. 50 DAP, after which rates declined gradually with age. Stand transpiration showed a rapid rise with canopy ground cover and peaked ca. 50 DAP near 8.9 L m-2 d-1 under 860 μmol m-2 s-1 PPF and near 6.3 L m-2 d-1 under 650 μmol m-2 s-1 PPF. Based on the best photosynthetic rates from these studies, approximately 25 m2 of potato plants under continuous cultivation would be required to support the CO2 removal and O2 requirements for one person.

  14. HEF-19-induced relaxation of colonic smooth muscles and the underlying mechanisms

    PubMed Central

    Wei, Yuan-Yuan; Sun, Lu-Lu; Fu, Shou-Ting

    2013-01-01

    AIM: To investigate the relaxant effect of chromane HEF-19 on colonic smooth muscles isolated from rabbits, and the underlying mechanisms. METHODS: The relaxant effect and action mechanisms of HEF-19 were investigated using descending colon smooth muscle of the rabbits. Preparations 1 cm long were mounted in 15-mL tissue baths containing Tyrode’s solution, maintained at 37 ± 0.5 °C and aerated with a mixture of 5% CO2 in oxygen (Carbogen). The tension and amplitude of the smooth muscle strips were recorded after adding HEF-19 (10-6, 10-5 and 10-4 mol/L). After cumulative administration of four antispasmodic agents, including acetylcholine chloride (Ach) (10-4 mol/L), histamine (10-4 mol/L), high-K+ (60 mmol/L) and BaCl2 (8.2 mmol/L), HEF-19 (3 × 10-7-3 × 10-4 mol/L) was added to investigate the relaxant effect of HEF-19. CaCl2 (10-4-2.5 × 10-3 mol/L) was added cumulatively to the smooth muscle preparations pretreated with and without HEF-19 (1 × 10-6 or 3 × 10-6 mol/L) and verapamil (1 × 10-7 mol/L) to study the mechanisms involved. Finally, phasic contraction was induced with ACh (15 × 10-6 mol/L), and CaCl2 (4 × 10-3 mol/L) was added to the smooth muscle preparations pretreated with and without HEF-19 (3 × 10-6 mol/L or 1 × 10-5 mol/L) and verapamil (1 × 10-7 mol/L) in calcium-free medium to further study the underlying mechanisms. RESULTS: HEF-19 (1 × 10-6, 1 × 10-5 and 1 × 10-4 mol/L) suppressed spontaneous contraction of rabbit colonic smooth muscles. HEF-19 (3 × 10-7-3 × 10-4 mol/L) relaxed in a concentration-dependent manner colonic smooth muscle preparations pre-contracted with BaCl2, high-K+ solution, Ach or histamine with respective EC50 values of 5.15 ± 0.05, 5.12 ± 0.08, 5.58 ± 0.16 and 5.25 ± 0.24, thus showing a spasmolytic activity. HEF-19 (1 × 10-6 mol/L and 3 × 10-6 mol/L) shifted the concentration-response curves of CaCl2 to the right and depressed the maximum response to CaCl2. The two components contracted by Ach were

  15. Crop productivities and radiation use efficiencies for bioregenerative life support

    NASA Astrophysics Data System (ADS)

    Wheeler, R. M.; Mackowiak, C. L.; Stutte, G. W.; Yorio, N. C.; Ruffe, L. M.; Sager, J. C.; Prince, R. P.; Knott, W. M.

    NASA’s Biomass Production Chamber (BPC) at Kennedy Space Center was decommissioned in 1998, but several crop tests were conducted that have not been reported in the open literature. These include several monoculture studies with wheat, soybean, potato, lettuce, and tomato. For all of these studies, either 10 or 20 m2 of plants were grown in an atmospherically closed chamber (113 m3 vol.) using a hydroponic nutrient film technique along with elevated CO2 (1000 or 1200 μmol mol-1). Canopy light (PAR) levels ranged from 17 to 85 mol m-2 d-1 depending on the species and photoperiod. Total biomass (DM) productivities reached 39.6 g m-2 d-1 for wheat, 27.2 g m-2 d-1 for potato, 19.6 g m-2 d-1 for tomato, 15.7 g m-2 d-1 for soybean, and 7.7 g m-2 d-1 for lettuce. Edible biomass (DM) productivities reached 18.4 g m-2 d-1 for potato, 11.3 g m-2 d-1 for wheat, 9.8 g m-2 d-1 for tomato, 7.1 g m-2 d-1 for lettuce, and 6.0 g m-2 d-1 for soybean. The corresponding radiation (light) use efficiencies for total biomass were 0.64 g mol-1 PAR for potato, 0.59 g DM mol-1 for wheat, 0.51 g mol-1 for tomato, 0.46 g mol-1 for lettuce, and 0.43 g mol-1 for soybean. Radiation use efficiencies for edible biomass were 0.44 g mol-1 for potato, 0.42 g mol-1 for lettuce, 0.25 g mol-1 for tomato, 0.17 g DM mol-1 for wheat, and 0.16 g mol-1 for soybean. By initially growing seedlings at a dense spacing and then transplanting them to the final production area could have saved about 12 d in each production cycle, and hence improved edible biomass productivities and radiation use efficiencies by 66% for lettuce (to 11.8 g m-2 d-1 and 0.70 g mol-1), 16% for tomato (to 11.4 g m-2 d-1and 0.29 g mol-1), 13% for soybean (to 6.9 g m-2 d-1 and 0.19 g mol-1), and 13% for potato (to 20.8 g m-2 d-1 and 0.50 g mol-1). Since wheat was grown at higher densities, transplanting seedlings would not have improved yields. Tests with wheat resulted in a relatively low harvest index of 29%, which may have been

  16. Dihydromyricetin inhibits migration and invasion of hepatoma cells through regulation of MMP-9 expression

    PubMed Central

    Zhang, Qing-Yu; Li, Ran; Zeng, Guo-Fang; Liu, Bin; Liu, Jie; Shu, Yang; Liu, Zhong-Kao; Qiu, Zhi-Dong; Wang, Dong-Jun; Miao, Hui-Lai; Li, Ming-Yi; Zhu, Run-Zhi

    2014-01-01

    AIM: To investigate the effects of dihydromyricetin (DHM) on the migration and invasion of human hepatic cancer cells. METHODS: The hepatoma cell lines SK-Hep-1 and MHCC97L were used in this study. The cells were cultured in RPIM-1640 medium supplemented with 10% fetal bovine serum at 37 °C in a humidified 5% CO2 incubator. DHM was dissolved in dimethyl sulfoxide and diluted to various concentrations in medium before applying to cells. MTT assays were performed to measure the viability of the cells after DHM treatment. Wound healing and Boyden transwell assays were used to assess cancer cell motility. The invasive capacity of cancer cells was measured using Matrigel-coated transwell chambers. Matrix metalloproteinase (MMP)-2/9 activity was examined by fluorescence analysis. Western blot was carried out to analyze the expression of MMP-2, MMP-9, p-38, JNK, ERK1/2 and PKC-δ proteins. All data were analyzed by Student’s t tests in GraphPad prism 5.0 software and are presented as mean ± SD. RESULTS: DHM was found to strongly inhibit the migration of the hepatoma cell lines SK-Hep-1 (without DHM, 24 h: 120 ± 8 μmol/L vs 100 μmol/L DHM, 24 h: 65 ± 10 μmol/L, P < 0.001) and MHCC97L (without DHM, 24 h: 126 ± 7 μmol/L vs 100 μmol/L DHM, 24 h: 74 ± 6 μmol/L, P < 0.001). The invasive capacity of the cells was reduced by DHM treatment (SK-Hep-1 cells without DHM, 24 h: 67 ± 4 μmol/L vs 100 μmol/L DHM, 24 h: 9 ± 3 μmol/L, P < 0.001; MHCC97L cells without DHM, 24 h: 117 ± 8 μmol/L vs 100 μmol/L DHM, 24 h: 45 ± 2 μmol/L, P < 0.001). MMP2/9 activity was also inhibited by DHM exposure (SK-Hep-1 cells without DHM, 24 h: 600 ± 26 μmol/L vs 100 μmol/L DHM, 24 h: 100 ± 6 μmol/L, P < 0.001; MHCC97L cells without DHM, 24 h: 504 ± 32 μmol/L vs 100 μmol/L DHM 24 h: 156 ± 10 μmol/L, P < 0.001). Western blot analysis showed that DHM decreased the expression level of MMP-9 but had little effect on MMP-2. Further investigation indicated that DHM markedly

  17. Delivering Transgenic DNA Exceeding the Carrying Capacity of AAV Vectors.

    PubMed

    Hirsch, Matthew L; Wolf, Sonya J; Samulski, R J

    2016-01-01

    Gene delivery using recombinant adeno-associated virus (rAAV) has emerged to the forefront demonstrating safe and effective phenotypic correction of diverse diseases including hemophilia B and Leber's congenital amaurosis. In addition to rAAV's high efficiency of transduction and the capacity for long-term transgene expression, the safety profile of rAAV remains unsoiled in humans with no deleterious vector-related consequences observed thus far. Despite these favorable attributes, rAAV vectors have a major disadvantage preventing widespread therapeutic applications; as the AAV capsid is the smallest described to date, it cannot package "large" genomes. Currently, the packaging capacity of rAAV has yet to be definitively defined but is approximately 5 kb, which has served as a limitation for large gene transfer. There are two main approaches that have been developed to overcome this limitation, split AAV vectors, and fragment AAV (fAAV) genome reassembly (Hirsch et al., Mol Ther 18(1):6-8, 2010). Split rAAV vector applications were developed based upon the finding that rAAV genomes naturally concatemerize in the cell post-transduction and are substrates for enhanced homologous recombination (HR) (Hirsch et al., Mol Ther 18(1):6-8, 2010; Duan et al., J Virol 73(1):161-169, 1999; Duan et al., J Virol 72(11):8568-8577, 1998; Duan et al., Mol Ther 4(4):383-391, 2001; Halbert et al., Nat Biotechnol 20(7):697-701, 2002). This method involves "splitting" the large transgene into two separate vectors and upon co-transduction, intracellular large gene reconstruction via vector genome concatemerization occurs via HR or nonhomologous end joining (NHEJ). Within the split rAAV approaches there currently exist three strategies: overlapping, trans-splicing, and hybrid trans-splicing (Duan et al., Mol Ther 4(4):383-391, 2001; Halbert et al., Nat Biotechnol 20(7):697-701, 2002; Ghosh et al., Mol Ther 16(1):124-130, 2008; Ghosh et al., Mol Ther 15(4):750-755, 2007). The other major

  18. (E)-2-{[4-(Di­methyl­amino)­benzyl­idene]amino}-5-nitro­phenol

    PubMed Central

    Hijji, Yousef; Butcher, Ray J.; Jasinski, Jerry P.

    2014-01-01

    The title Schiff base compound, C15H15N3O3, crystallizes with two mol­ecules (A and B) in the asymmetric unit. Each mol­ecule adopts an E conformation around the C= N imine bond. The two mol­ecules have minor differences in their conformations. In mol­ecule A, the dihedral angle between the nitro group and its benzene ring is 2.1 (2)° and that between the two benzene rings is 0.88 (7)°, while the corresponding angles for mol­ecule B are 5.7 (1) and 2.45 (6)°, respectively. In each mol­ecule, there is an intra­molecular O—H⋯N hydrogen bond. In the crystal, inversion-related mol­ecules are linked via O—H⋯O hydrogen bonds forming A–A and B–B dimers. These dimers are linked via C—H⋯O hydrogen bonds involving the nitro O atoms, forming A–A–A and B–B–B slabs that lie parallel to one another and to (010). PMID:24860394

  19. Guidelines for Optimisation of a Multiplex Oligonucleotide Ligation-PCR for Characterisation of Microbial Pathogens in a Microsphere Suspension Array

    PubMed Central

    Wuyts, Véronique; Roosens, Nancy H. C.; Marchal, Kathleen; De Keersmaecker, Sigrid C. J.

    2015-01-01

    With multiplex oligonucleotide ligation-PCR (MOL-PCR) different molecular markers can be simultaneously analysed in a single assay and high levels of multiplexing can be achieved in high-throughput format. As such, MOL-PCR is a convenient solution for microbial detection and identification assays where many markers should be analysed, including for routine further characterisation of an identified microbial pathogenic isolate. For an assay aimed at routine use, optimisation in terms of differentiation between positive and negative results and of cost and effort is indispensable. As MOL-PCR includes a multiplex ligation step, followed by a singleplex PCR and analysis with microspheres on a Luminex device, several parameters are accessible for optimisation. Although MOL-PCR performance may be influenced by the markers used in the assay and the targeted bacterial species, evaluation of the method of DNA isolation, the probe concentration, the amount of microspheres, and the concentration of reporter dye is advisable in the development of any MOL-PCR assay. Therefore, we here describe our observations made during the optimisation of a 20-plex MOL-PCR assay for subtyping of Salmonella Typhimurium with the aim to provide a possible workflow as guidance for the development and optimisation of a MOL-PCR assay for the characterisation of other microbial pathogens. PMID:25705689

  20. Solubility enhancement of simvastatin by arginine: thermodynamics, solute–solvent interactions, and spectral analysis

    PubMed Central

    Meor Mohd Affandi, MMR; Tripathy, Minaketan; Shah, Syed Adnan Ali; Majeed, ABA

    2016-01-01

    We examined the solubility of simvastatin in water in 0.01 mol·dm−3, 0.02 mol·dm−3, 0.04 mol·dm−3, 0.09 mol·dm−3, 0.18 mol·dm−3, 0.36 mol·dm−3, and 0.73 mol·dm−3 arginine (ARG) solutions. The investigated drug is termed the solute, whereas ARG the cosolute. Phase solubility studies illustrated a higher extent of solubility enhancement for simvastatin. The aforementioned system was subjected to conductometric and volumetric measurements at temperatures (T) of 298.15 K, 303.15 K, 308.15 K, and 313.15 K to illustrate the thermodynamics involved and related solute–solvent interactions. The conductance values were used to evaluate the limiting molar conductance and association constants. Thermodynamic parameters (ΔG0, ΔH0, ΔS0, and Es) for the association process of the solute in the aqueous solutions of ARG were calculated. Limiting partial molar volumes and expansibilities were evaluated from the density values. These values are discussed in terms of the solute–solvent and solute–cosolute interactions. Further, these systems were analyzed using ultraviolet–visible analysis, Fourier-transform infrared spectroscopy, and 13C, 1H, and two-dimensional nuclear overhauser effect spectroscopy nuclear magnetic resonance to complement thermophysical explanation. PMID:27041998