Science.gov

Sample records for 10-4 mol dm-3

  1. 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

  2. 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.

  3. 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

  4. Transcriptome analysis of Streptococcus pneumoniae treated with the designed antimicrobial peptides, DM3

    PubMed Central

    Le, Cheng-Foh; Gudimella, Ranganath; Razali, Rozaimi; Manikam, Rishya; Sekaran, Shamala Devi

    2016-01-01

    In our previous studies, we generated a short 13 amino acid antimicrobial peptide (AMP), DM3, showing potent antipneumococcal activity in vitro and in vivo. Here we analyse the underlying mechanisms of action using Next-Generation transcriptome sequencing of penicillin (PEN)-resistant and PEN-susceptible pneumococci treated with DM3, PEN, and combination of DM3 and PEN (DM3PEN). DM3 induced differential expression in cell wall and cell membrane structural and transmembrane processes. Notably, DM3 altered the expression of competence-induction pathways by upregulating CelA, CelB, and CglA while downregulating Ccs16, ComF, and Ccs4 proteins. Capsular polysaccharide subunits were downregulated in DM3-treated cells, however, it was upregulated in PEN- and DM3PEN-treated groups. Additionally, DM3 altered the amino acids biosynthesis pathways, particularly targeting ribosomal rRNA subunits. Downregulation of cationic AMPs resistance pathway suggests that DM3 treatment could autoenhance pneumococci susceptibility to DM3. Gene enrichment analysis showed that unlike PEN and DM3PEN, DM3 treatment exerted no effect on DNA-binding RNA polymerase activity but observed downregulation of RpoD and RNA polymerase sigma factor. In contrast to DM3, DM3PEN altered the regulation of multiple purine/pyrimidine biosynthesis and metabolic pathways. Future studies based on in vitro experiments are proposed to investigate the key pathways leading to pneumococcal cell death caused by DM3. PMID:27225022

  5. Transcriptome analysis of Streptococcus pneumoniae treated with the designed antimicrobial peptides, DM3.

    PubMed

    Le, Cheng-Foh; Gudimella, Ranganath; Razali, Rozaimi; Manikam, Rishya; Sekaran, Shamala Devi

    2016-01-01

    In our previous studies, we generated a short 13 amino acid antimicrobial peptide (AMP), DM3, showing potent antipneumococcal activity in vitro and in vivo. Here we analyse the underlying mechanisms of action using Next-Generation transcriptome sequencing of penicillin (PEN)-resistant and PEN-susceptible pneumococci treated with DM3, PEN, and combination of DM3 and PEN (DM3PEN). DM3 induced differential expression in cell wall and cell membrane structural and transmembrane processes. Notably, DM3 altered the expression of competence-induction pathways by upregulating CelA, CelB, and CglA while downregulating Ccs16, ComF, and Ccs4 proteins. Capsular polysaccharide subunits were downregulated in DM3-treated cells, however, it was upregulated in PEN- and DM3PEN-treated groups. Additionally, DM3 altered the amino acids biosynthesis pathways, particularly targeting ribosomal rRNA subunits. Downregulation of cationic AMPs resistance pathway suggests that DM3 treatment could autoenhance pneumococci susceptibility to DM3. Gene enrichment analysis showed that unlike PEN and DM3PEN, DM3 treatment exerted no effect on DNA-binding RNA polymerase activity but observed downregulation of RpoD and RNA polymerase sigma factor. In contrast to DM3, DM3PEN altered the regulation of multiple purine/pyrimidine biosynthesis and metabolic pathways. Future studies based on in vitro experiments are proposed to investigate the key pathways leading to pneumococcal cell death caused by DM3. PMID:27225022

  6. Vegetable-derived magnesium stearate functionality evaluation by DM(3) approach.

    PubMed

    Haware, Rahul V; Dave, Vivek S; Kakarala, Bhavyasri; Delaney, Sean; Staton, Scott; Munson, Eric; Gupta, Mali Ram; Stagner, William C

    2016-06-30

    This study quantifies the lubricating efficiency of two grades of crystalline vegetable-derived magnesium stearate (MgSt-V) using the DM(3) approach, which utilizes design of experiments (D) and multivariate analysis techniques (M3) to evaluate the effect of a material's (M1) molecular and macroscopic properties and manufacturing factors (M2) on critical product attributes. A 2(3) factorial design (2 continuous variables plus 1 categorical factor) with three center points for each categorical factor was used to evaluate the effect of MgSt-V fraction and blend time on running powder basic flow energy (BFE), tablet mechanical strength (TMS), disintegration time (DT), and running powder lubricant sensitivity ratio (LSR). Molecular characterization of MgSt-V employed moisture sorption-desorption analysis, (13)C nuclear magnetic resonance spectroscopy, thermal analysis, and powder X-ray diffraction. MgSt-V macroscopic analysis included mean particle size, specific surface area, particle morphology, and BFE. Principal component analysis and partial least squares multivariate analysis techniques were used to develop predictive qualitative and quantitative relationships between the molecular and macroscopic properties of MgSt-V grades, design variables, and resulting tablet formulation properties. MgSt-V fraction and blending time and their square effects showed statistical significant effects. Significant variation in the molecular and macroscopic properties of MgSt-V did not have a statistically significant impact on the studied product quality attributes (BFE, TMS, DT, and LSR). In setting excipient release specifications, functional testing may be appropriate in certain cases to assess the effect of statistically significant different molecular and macroscopic properties on product quality attributes. PMID:27108117

  7. The photospheric magnetic field of the dM3.5e flare star AD Leonis

    NASA Technical Reports Server (NTRS)

    Saar, S. H.; Linsky, J. L.

    1985-01-01

    A high-resolution infrared spectrum of the dM3.5e flare star AD Leo, obtained with the Kitt Peak 4 m Fourier Transform Spectrometer, clearly shows the presence of strong magnetic fields. Five absorption lines in the 4400-4600 per cm region have been modeled, and it is inferred that 73 percent + or - 6 percent of the surface of AD Leo is covered by active regions outside of dark spots containing a mean field strength of 3800 + or - 260 G. If these active regions are brighter than the quiet photosphere, the surface filling factor will be somewhat smaller. Since simultaneous H-alpha observations exhibited no evidence of flares, the observations probably represent the quiescent magnetic flux level. The inferred field strength is consistent with equipartition of magnetic and thermal pressures in the photosphere and is similar to values derived using the scaling laws of Golub. The large observed filling factor is consistent with efficient dynamo generation of magnetic flux in this rapidly rotating star.

  8. 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.

  9. 10 CFR 10.4 - Policy.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 1 2010-01-01 2010-01-01 false Policy. 10.4 Section 10.4 Energy NUCLEAR REGULATORY COMMISSION CRITERIA AND PROCEDURES FOR DETERMINING ELIGIBILITY FOR ACCESS TO RESTRICTED DATA OR NATIONAL... Nuclear Regulatory Commission to carry out its responsibility for the security of the nuclear...

  10. 10 CFR 10.4 - Policy.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 1 2011-01-01 2011-01-01 false Policy. 10.4 Section 10.4 Energy NUCLEAR REGULATORY COMMISSION CRITERIA AND PROCEDURES FOR DETERMINING ELIGIBILITY FOR ACCESS TO RESTRICTED DATA OR NATIONAL... Nuclear Regulatory Commission to carry out its responsibility for the security of the nuclear...

  11. 10 CFR 10.4 - Policy.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 1 2014-01-01 2014-01-01 false Policy. 10.4 Section 10.4 Energy NUCLEAR REGULATORY COMMISSION CRITERIA AND PROCEDURES FOR DETERMINING ELIGIBILITY FOR ACCESS TO RESTRICTED DATA OR NATIONAL... Nuclear Regulatory Commission to carry out its responsibility for the security of the nuclear...

  12. 10 CFR 10.4 - Policy.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 1 2013-01-01 2013-01-01 false Policy. 10.4 Section 10.4 Energy NUCLEAR REGULATORY COMMISSION CRITERIA AND PROCEDURES FOR DETERMINING ELIGIBILITY FOR ACCESS TO RESTRICTED DATA OR NATIONAL... Nuclear Regulatory Commission to carry out its responsibility for the security of the nuclear...

  13. 10 CFR 10.4 - Policy.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 1 2012-01-01 2012-01-01 false Policy. 10.4 Section 10.4 Energy NUCLEAR REGULATORY COMMISSION CRITERIA AND PROCEDURES FOR DETERMINING ELIGIBILITY FOR ACCESS TO RESTRICTED DATA OR NATIONAL... Nuclear Regulatory Commission to carry out its responsibility for the security of the nuclear...

  14. 36 CFR 10.4 - Shipment.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 36 Parks, Forests, and Public Property 1 2011-07-01 2011-07-01 false Shipment. 10.4 Section 10.4 Parks, Forests, and Public Property NATIONAL PARK SERVICE, DEPARTMENT OF THE INTERIOR DISPOSAL OF... removed by truck. Elk and buffaloes, when not transported by truck, must be crated individually for...

  15. 36 CFR 10.4 - Shipment.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Shipment. 10.4 Section 10.4 Parks, Forests, and Public Property NATIONAL PARK SERVICE, DEPARTMENT OF THE INTERIOR DISPOSAL OF... removed by truck. Elk and buffaloes, when not transported by truck, must be crated individually for...

  16. 36 CFR 10.4 - Shipment.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... CERTAIN WILD ANIMALS § 10.4 Shipment. (a) Elk, buffaloes, and bears may be obtained at the Park and be removed by truck. Elk and buffaloes, when not transported by truck, must be crated individually for...

  17. 36 CFR 10.4 - Shipment.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... CERTAIN WILD ANIMALS § 10.4 Shipment. (a) Elk, buffaloes, and bears may be obtained at the Park and be removed by truck. Elk and buffaloes, when not transported by truck, must be crated individually for...

  18. 36 CFR 10.4 - Shipment.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... CERTAIN WILD ANIMALS § 10.4 Shipment. (a) Elk, buffaloes, and bears may be obtained at the Park and be removed by truck. Elk and buffaloes, when not transported by truck, must be crated individually for...

  19. 27 CFR 10.4 - Jurisdictional limits.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ..., DEPARTMENT OF THE TREASURY LIQUORS COMMERCIAL BRIBERY Scope of Regulations § 10.4 Jurisdictional limits. (a.... In the case of malt beverages, this part applies to transactions between an employee, officer, or... similar transactions between an employee, officer, or representative of a trade buyer in such State and...

  20. 44 CFR 10.4 - Policy.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... approach that will ensure the integrated use of the natural and social sciences, and environmental... GENERAL ENVIRONMENTAL CONSIDERATIONS General § 10.4 Policy. (a) FEMA shall act with care to assure that... mitigation and flood insurance, it does so in a manner consistent with national environmental policies....

  1. 44 CFR 10.4 - Policy.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... approach that will ensure the integrated use of the natural and social sciences, and environmental... GENERAL ENVIRONMENTAL CONSIDERATIONS General § 10.4 Policy. (a) FEMA shall act with care to assure that... mitigation and flood insurance, it does so in a manner consistent with national environmental policies....

  2. 19 CFR 10.4 - Internal-revenue marks; erasure.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 19 Customs Duties 1 2010-04-01 2010-04-01 false Internal-revenue marks; erasure. 10.4 Section 10.4 Customs Duties U.S. CUSTOMS AND BORDER PROTECTION, DEPARTMENT OF HOMELAND SECURITY; DEPARTMENT OF THE... and Returned § 10.4 Internal-revenue marks; erasure. Internal-revenue brands or marks on casks...

  3. 17 CFR 10.4 - Business address; hours.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 17 Commodity and Securities Exchanges 1 2014-04-01 2014-04-01 false Business address; hours. 10.4 Section 10.4 Commodity and Securities Exchanges COMMODITY FUTURES TRADING COMMISSION RULES OF PRACTICE General Provisions § 10.4 Business address; hours. The Office of Proceedings is located at Three...

  4. 46 CFR 111.10-4 - Power requirements, generating sources.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... services include cooking, heating, air conditioning (where installed), domestic refrigeration, mechanical... ELECTRIC SYSTEMS-GENERAL REQUIREMENTS Power Supply § 111.10-4 Power requirements, generating sources....

  5. 46 CFR 111.10-4 - Power requirements, generating sources.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 111.10-4 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) ELECTRICAL ENGINEERING ELECTRIC SYSTEMS-GENERAL REQUIREMENTS Power Supply § 111.10-4 Power requirements, generating sources. (a) The aggregate capacity of the electric ship's service generating sources required in § 111.10-3...

  6. 46 CFR 111.10-4 - Power requirements, generating sources.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 111.10-4 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) ELECTRICAL ENGINEERING ELECTRIC SYSTEMS-GENERAL REQUIREMENTS Power Supply § 111.10-4 Power requirements, generating sources. (a) The aggregate capacity of the electric ship's service generating sources required in § 111.10-3...

  7. 40 CFR 10.4 - Evidence to be submitted.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 1 2012-07-01 2012-07-01 false Evidence to be submitted. 10.4 Section... FEDERAL TORT CLAIMS ACT Procedures § 10.4 Evidence to be submitted. (a) Death. In support of a claim based on death, the claimant may be required to submit the following evidence or information: (1)...

  8. 40 CFR 10.4 - Evidence to be submitted.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 1 2014-07-01 2014-07-01 false Evidence to be submitted. 10.4 Section... FEDERAL TORT CLAIMS ACT Procedures § 10.4 Evidence to be submitted. (a) Death. In support of a claim based on death, the claimant may be required to submit the following evidence or information: (1)...

  9. 46 CFR 111.10-4 - Power requirements, generating sources.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 111.10-4 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) ELECTRICAL ENGINEERING ELECTRIC SYSTEMS-GENERAL REQUIREMENTS Power Supply § 111.10-4 Power requirements, generating sources. (a) The aggregate capacity of the electric ship's service generating sources required in § 111.10-3...

  10. 46 CFR 111.10-4 - Power requirements, generating sources.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 111.10-4 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) ELECTRICAL ENGINEERING ELECTRIC SYSTEMS-GENERAL REQUIREMENTS Power Supply § 111.10-4 Power requirements, generating sources. (a) The aggregate capacity of the electric ship's service generating sources required in § 111.10-3...

  11. 39 CFR 10.4 - Financial disclosure reports.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... particular calendar year is required to file a public report in accordance with 5 CFR 2634.204(c). (b) Person... CONDUCT FOR POSTAL SERVICE GOVERNORS (ARTICLE X) § 10.4 Financial disclosure reports. (a) Requirement...

  12. 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).

  13. 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

  14. 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

  15. 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).

  16. 26 CFR 36.3121(l)(10)-4 - Payment of amounts equivalent to tax.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 26 Internal Revenue 15 2014-04-01 2014-04-01 false Payment of amounts equivalent to tax. 36.3121(l)(10)-4 Section 36.3121(l)(10)-4 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY... SUBSIDIARIES § 36.3121(l)(10)-4 Payment of amounts equivalent to tax. A domestic corporation which has...

  17. 26 CFR 36.3121(l)(10)-4 - Payment of amounts equivalent to tax.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 26 Internal Revenue 15 2012-04-01 2012-04-01 false Payment of amounts equivalent to tax. 36.3121(l)(10)-4 Section 36.3121(l)(10)-4 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY... SUBSIDIARIES § 36.3121(l)(10)-4 Payment of amounts equivalent to tax. A domestic corporation which has...

  18. 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

  19. 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.

  20. 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

  1. [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

  2. [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.

  3. 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

  4. 26 CFR 36.3121(l)(10)-4 - Payment of amounts equivalent to tax.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 15 2010-04-01 2010-04-01 false Payment of amounts equivalent to tax. 36.3121(l... (CONTINUED) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE CONTRACT COVERAGE OF EMPLOYEES OF FOREIGN SUBSIDIARIES § 36.3121(l)(10)-4 Payment of amounts equivalent to tax. A domestic corporation which has...

  5. 26 CFR 36.3121(l)(10)-4 - Payment of amounts equivalent to tax.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 26 Internal Revenue 15 2013-04-01 2013-04-01 false Payment of amounts equivalent to tax. 36.3121(l... (CONTINUED) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE CONTRACT COVERAGE OF EMPLOYEES OF FOREIGN SUBSIDIARIES § 36.3121(l)(10)-4 Payment of amounts equivalent to tax. A domestic corporation which has...

  6. 26 CFR 36.3121(l)(10)-4 - Payment of amounts equivalent to tax.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 15 2011-04-01 2011-04-01 false Payment of amounts equivalent to tax. 36.3121(l... (CONTINUED) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE CONTRACT COVERAGE OF EMPLOYEES OF FOREIGN SUBSIDIARIES § 36.3121(l)(10)-4 Payment of amounts equivalent to tax. A domestic corporation which has...

  7. 15 CFR 10.4 - Establishment of the Standard Review Committee.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... THE DEVELOPMENT OF VOLUNTARY PRODUCT STANDARDS § 10.4 Establishment of the Standard Review Committee... of producers, distributors, and users or consumers of product for which a standard is sought or any... shall be required to approve any actions taken by the committee except for the action of recommending...

  8. 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}.

  9. 10. 4TH FLOOR, HOTEL SOAP LINE No. 6 TO SOUTHWEST, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    10. 4TH FLOOR, HOTEL SOAP LINE No. 6 TO SOUTHWEST, WITH AUTOMATIC CUTTER (LEFT), PRESS (CENTER), AND WRAPPER (RIGHT); LARGE CHUTE AT CENTER FROM 5TH FLOOR BINS TO 3RD FLOOR SOAP MILLS; OVERHEAD AND FLOOR (LOWER RIGHT) FINISHED GOODS CONVEYORS TO G BLOCK (HAER NO. NJ-71-NN) - Colgate & Company Jersey City Plant, Building No. B-14, 54-58 Grand Street, Jersey City, Hudson County, NJ

  10. 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

  11. 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

  12. 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.

  13. Multi-Object Spectroscopy with OSIRIS at the 10.4 m GTC

    NASA Astrophysics Data System (ADS)

    Cabrera-Lavers, A.

    2016-10-01

    OSIRIS is the first light instrument of the 10.4 m GTC. Apart from standard imaging and spectroscopic observing modes, multi-object spectroscopic observations with OSIRIS instrument were initiated in March 2014, with extraordinary success both in the users' demand as well as in the data quality obtained. In this contribution we give a brief description of the process for requesting and defining MOS observations with OSIRIS. We present some numbers on the accuracy obtained in the mask design and on-sky positioning, based on real data obtained at the telescope during the first year of operation of this observing mode.

  14. Financial services FY 1995 site support program plan WBS 6.10.4

    SciTech Connect

    Vodney, E.P.

    1994-09-01

    This is the signed Financial Service fiscal year 1995 Site Support Program Plan, Work Breakdown Structure 6.10.4, for the Hanford site. This plan is intended to enable the contractor to accomplish the following: ensure financial integrity in all Westinghouse Hanford Company (WHC) operation while supporting the programmatic activities of WHC, the US Department of Energy, Richland Operations Office, and other Hanford contractors; provide efficient and effective financial services, and value added audits and review that enable management to enhance future operational results.

  15. 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.

  16. 10.4% Efficient triple organic solar cells containing near infrared absorbers

    NASA Astrophysics Data System (ADS)

    Meerheim, Rico; Körner, Christian; Oesen, Benjamin; Leo, Karl

    2016-03-01

    The efficiency of organic solar cells can be increased by serially stacked subcells with spectrally different absorber materials. For the triple junction devices presented here, we use the small molecule donor materials DCV5T-Me for the green region and Tol2-benz-bodipy or Ph2-benz-bodipy as near infrared absorbers. The broader spectral response allows an efficiency increase from a pure DCV5T-Me triple cell to a triple junction containing a Ph2-benz-bodipy subcell, reaching 10.4%. As often observed for organic photovoltaics, the efficiency is further increased at low light intensities to 11%, which allows improved energy harvesting under real outdoor conditions and better performance indoor.

  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. Experimental and theoretical study of anion-exchange preparative chromatography for neptunium: the first application to thorium(IV) and its equilibrium and kinetics.

    PubMed

    Yamamura, Tomoo; Miyakoshi, Takeshi; Shiokawa, Yoshinobu; Mitsugashira, Toshiaki

    2007-10-26

    In order to study equilibrium and kinetic parameters in anion-exchange chromatography for preparatory purpose, a quantitative model for nonlinear anion-exchange chromatography in porous media was constructed, by paying special attention to interstitial length along void structure (cm) distinguished from apparent length (cm*). Langmuir-type adsorption isotherm for thorium(IV), as a natural substitution for neptunium(IV), in 6 mol dm(-3) nitric acid to anion-exchanger MSA-1 (200-400 mesh) was investigated in batch-wise and chromatographic experiments. The equilibrium parameters determined by batch-wise experiments determined as k=2.4x10(2) mol(-1) dm3 s(-1) and s0=0.5 mol dm(-3) agrees very well with the values of k=222 mol(-1) dm3 s(-1) and s0=0.5 mol dm(-3) derived from fitting by the numerical calculation. Kinetic parameters of ks and D affect band profile similarly, thereby maximum value of each parameter was evaluated as ks=1.3 mol(-1) dm3 s(-1) and D=9x10(-4) cm2 s(-1) by the numerical calculations.

  1. 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).

  2. Synthesis, Structure, and Characterization of Cu4S10(4-methylpyridine)4

    NASA Technical Reports Server (NTRS)

    Hepp, Aloysius F.; Richman, Robert M.; Duraj, Stan A.; Andras, Maria T.; Moore, Hall L.; Sabat, Michal; Eckles, William E.; Martuch, Robert A.

    1996-01-01

    The title compound, Cu4S10(4-methylpyridine)(sub 4) (dot) 4-methylpyridine was prepared by three different reactions: the oxidation of copper powder by sulfur and the reaction of copper (I) sulfide (or CuBr (dot) SMe2) with excess sulfur, both in the coordinating solvent, 4-methylpyridine. Red crystals of the compound obtained by layering with hexanes were subjected to single crystal X-ray diffraction. The structure was refined to R = 0.026 and R(sub w) = 0.036 in a space group P1bar (No. 2), with Z = 2, a = 13.983 (2) A, b = 15.384 (2) A, c = 9.660 (1) A, alpha = 93.87 (1)deg., beta = 93.38 (1)deg., gamma = 99.78 (1)deg., V = 2037.9 (9) A(exp 3). The compound has approximate S(sub 4) symmetry and consists of two pentasulfide chains linking four Cu(I) ions, each with a corrdinating 2-methylpyridine. The infrared spectrum was dominated by absorption due to coordinated 4-methylpyridine with several low-energy peaks attributable to S-S stretches, which were also observed by Raman spectroscopy. A featureless electronic absorption spectrum yielded a single peak in the near ultraviolet upon computer enhancement (lambda = 334 nm, epsilon = 10,000), most likely an intraligand transition. Cyclic voltammetry indicates that the polysulfide complex undergoes irrversible oxidation and reduction at +0.04 and -0.34 V vs. SCE, respectively, at 298 K in 4-methylpyridine when swept at 20 mV/sec. The electrochemical behavior was unvaried even at sweep rates as high as 100 V/sec.

  3. 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.

  4. 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).

  5. CO/H2 Abundance Ratio ≈ 10-4 in a Protoplanetary Disk

    NASA Astrophysics Data System (ADS)

    France, Kevin; Herczeg, Gregory J.; McJunkin, Matthew; Penton, Steven V.

    2014-10-01

    The relative abundances of atomic and molecular species in planet-forming disks around young stars provide important constraints on photochemical disk models and provide a baseline for calculating disk masses from measurements of trace species. A knowledge of absolute abundances, those relative to molecular hydrogen (H2), are challenging because of the weak rovibrational transition ladder of H2 and the inability to spatially resolve different emission components within the circumstellar environment. To address both of these issues, we present new contemporaneous measurements of CO and H2 absorption through the "warm molecular layer" of the protoplanetary disk around the Classical T Tauri Star RW Aurigae A. We use a newly commissioned observing mode of the Hubble Space Telescope Cosmic Origins Spectrograph to detect warm H2 absorption in this region for the first time. An analysis of the emission and absorption spectrum of RW Aur shows components from the accretion region near the stellar photosphere, the molecular disk, and several outflow components. The warm H2 and CO absorption lines are consistent with a disk origin. We model the 1092-1117 Å spectrum of RW Aur to derive log10 N(H2) = 19.90+0.33-0.22 cm-2 at T rot(H2) = 440 ± 39 K. The CO A - X bands observed from 1410 to 1520 Å are best fit by log10 N(CO) = 16.1 +0.3-0.5 cm-2 at T rot(CO) = 200+650-125 K. Combining direct measurements of the H I, H2, and CO column densities, we find a molecular fraction in the warm disk surface of f H2 >= 0.47 and derive a molecular abundance ratio of CO/H2 = 1.6+4.7-1.3 × 10-4, both consistent with canonical interstellar dense cloud values. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archive at the Space Telescope Science Institute. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS 5-26555.

  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.

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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).

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. Ultra-broad gain quantum cascade lasers tunable from 6.5 to 10.4 μm.

    PubMed

    Xie, Feng; Caneau, C; Leblanc, H; Ho, M-T; Zah, C

    2015-09-01

    We present a quantum cascade laser structure with an ultra-broad gain profile that covers the wavelength range from 6.5 to 10.4 μm. In a grating-tuned external cavity, we demonstrated continuous tuning from 1027  cm(-1) to 1492  cm(-1) with this broad gain laser chip. We also fabricated distributed feedback quantum cascade laser arrays with this active region design and varied grating periods. We demonstrated single wavelength lasing from 962 (10.4) to 1542  cm(-1) (6.5 μm). The frequency coverage (580  cm(-1)) is about 46% of center frequency.

  8. Swift J1822.3-1606: Optical spectroscopy of the counterpart candidates from the 10.4m GTC

    NASA Astrophysics Data System (ADS)

    de Ugarte Postigo, A.; Munoz-Darias, T.

    2011-07-01

    We have performed optical spectroscopy of the two objects (S1 and S2; ATEL #3496, #3502) present within the Swift/XRT error circle of the Soft Gamma-ray Repeater (SGR) candidate, Swift J1822.3-1606 (ATEL #3488, #3489, #3490, #3491, #3493, #3501, #3503). Observations were performed on July 20, 2011 using the OSIRIS spectrograph at the 10.4m Gran Telescopio de Canarias (GTC) telescope in La Palma, Spain.

  9. A novel protoapigenone analog RY10-4 induces breast cancer MCF-7 cell death through autophagy via the Akt/mTOR pathway

    SciTech Connect

    Zhang, Xuenong; Wei, Han; Liu, Ziwei; Yuan, Qianying; Wei, Anhua; Shi, Du; Yang, Xian; Ruan, Jinlan

    2013-07-15

    Protoapigenone is a unique flavonoid and enriched in many ferns, showing potent antitumor activity against a broad spectrum of human cancer cell lines. RY10-4, a modified version of protoapigenone, manifested better anti-proliferation activity in human breast cancer cell line MCF-7. The cytotoxicity of RY10-4 against MCF-7 cells is exhibited in both time- and concentration-dependent manners. Here we investigated a novel effect of RY10-4 mediated autophagy in autophagy defect MCF-7 cells. Employing immunofluorescence assay for microtubule-associated protein light-chain 3 (LC3), monodansylcadaverine staining, Western blotting analyses for LC3 and p62 as well as ultrastructural analysis by transmission electron microscopy, we showed that RY10-4 induced autophagy in MCF-7 cells but protoapigenone did not. Meanwhile, inhibition of autophagy by pharmacological and genetic approaches significantly increased the viability of RY10-4 treated cells, suggesting that the autophagy induced by RY10-4 played as a promotion mechanism for cell death. Further studies revealed that RY10-4 suppressed the activation of mTOR and p70S6K via the Akt/mTOR pathway. Our results provided new insights for the mechanism of RY10-4 induced cell death and the cause of RY10-4 showing better antitumor activity than protoapigenone, and supported further evidences for RY10-4 as a lead to design a promising antitumor agent. - Highlights: • We showed that RY10-4 induced autophagy in MCF-7 cells but protoapigenone did not. • Autophagy induced by RY10-4 played as a promotion mechanism for cell death. • RY10-4 induced autophagy in MCF-7 cell through the Akt/mTOR pathway. • We provided new insights for the mechanism of RY10-4 induced cell death.

  10. 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.

  11. 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).

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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

  17. Gamma radiation induced synthesis of gold nanoparticles in aqueous polyvinyl pyrrolidone solution and its application for hydrogen peroxide estimation

    NASA Astrophysics Data System (ADS)

    Misra, Nilanjal; Biswal, Jayashree; Gupta, Alka; Sainis, J. K.; Sabharwal, S.

    2012-02-01

    Gold nanoparticles (Au nps) have been synthesized in aqueous solution of polyvinyl pyrrolidone (PVP) by gamma radiolysis from HAuCl 4·3H 2O precursor and in presence of small concentrations of Ag +, 2-propanol and acetone. The effect of different experimental parameters, such as concentration of reactant, molecular weight of PVP on nanoparticle formation was studied. TEM image confirmed that spherical Au nps were formed when PVP of molecular weight 360,000 Da was used as capping agent. H 2O 2 is a reactant in the enzyme catalyzed reaction of o-phenylene diamine (o-PDA). The reaction product has a weak absorption in the yellow region of the spectrum. When this product interacts with Au nps, it leads to enhancement of the absorption peak. The nanoparticles synthesized by radiation method were used for estimation of H 2O 2. The absorbance value of this peak at λmax was observed to change with H 2O 2 concentration, which was monitored for estimation of H 2O 2. The response is linear in the range of 2.5×10 -6 mol dm -3 to 2×10 -4 mol dm -3 and 1×10 -7 mol dm -3 to 3×10 -6 mol dm -3 H 2O 2 in two separate sets of experimental parameters with detection limit 1×10 -7 mol dm -3.

  18. Stratospheric temperature profile from balloon-borne measurements of the 10.4-micron band of CO2

    NASA Technical Reports Server (NTRS)

    Rinsland, C. P.; Goldman, A.; Murcray, F.J.; Murcray, D. G.; Smith, M. A. H.; Seals, R. K., Jr.; Larsen, J. C.; Rinsland, P. L.

    1983-01-01

    The technique of nonlinear least squares spectral curve fitting has been used to derive the stratospheric vertical temperature profile from balloon-borne measurements of the 10.4 micron band of CO2. The spectral data were obtained at sunset with the approximately 0.02 per cm resolution University of Denver interferometer system from a float altitude of 33.5 km near Alamogordo, New Mexico, on 23 March 1981. The r.m.s. deviation between the retrieved temperature profile and correlative radiosonde measurements is 2.2 K.

  19. Stratospheric temperature profile from balloon-borne measurements of the 10.4-micron band of CO2

    NASA Astrophysics Data System (ADS)

    Rinsland, C. P.; Goldman, A.; Murcray, F. J.; Murcray, D. G.; Smith, M. A. H.; Seals, R. K., Jr.; Larsen, J. C.; Rinsland, P. L.

    1983-10-01

    The technique of nonlinear least squares spectral curve fitting has been used to derive the stratospheric vertical temperature profile from balloon-borne measurements of the 10.4 micron band of CO2. The spectral data were obtained at sunset with the approximately 0.02 per cm resolution University of Denver interferometer system from a float altitude of 33.5 km near Alamogordo, New Mexico, on 23 March 1981. The r.m.s. deviation between the retrieved temperature profile and correlative radiosonde measurements is 2.2 K.

  20. Mesostructured Metal Germanium Sulfide and Selenide Materials Based on the Tetrahedral [Ge 4S 10] 4- and [Ge 4Se 10] 4- Units: Surfactant Templated Three-Dimensional Disordered Frameworks Perforated with Worm Holes

    NASA Astrophysics Data System (ADS)

    Wachhold, Michael; Kasthuri Rangan, K.; Lei, Ming; Thorpe, M. F.; Billinge, Simon J. L.; Petkov, Valeri; Heising, Joy; Kanatzidis, Mercouri G.

    2000-06-01

    The polymerization of [Ge4S10]4- and [Ge4Se10]4- unit clusters with the divalent metal ions Zn2+, Cd2+, Hg2+, Ni2+, and Co2+ in the presence of various surfactant cations leads to novel mesostructured phases. The surfactants are the quaternary ammonium salts C12H25NMe3Br, C14H29NMe3Br, C16H33NMe3Br, and C18H37NMe3Br, which play the role of templates, helping to assemble a three-dimensional mesostructured metal-germanium chalcogenide framework. These materials are stoichiometric in nature and have the formula of (R-NMe3)2[MGe4Q10] (Q=S, Se). The local atomic structure was probed by X-ray diffuse scattering and pair distribution function analysis methods and indicates that the adamantane clusters stay intact while the linking metal atoms possess a tetrahedral coordination environment. A model can be derived, from the comparison of measured and simulated X-ray powder diffraction patterns, describing the structure as an amorphous three-dimensional framework consisting of adamantane [Ge4Q10]4- units that are bridged by tetrahedral coordinated M2+ cations. The network structures used in the simulations were derived from corresponding disordered structures developed for amorphous silicon. The frameworks in (R-NMe3)2[MGe4Q10] are perforated with worm hole-like tunnels, occupied by the surfactant cations, which show no long-range order. This motif is supported by transmission electron microscopy images of these materials. The pore sizes of these channels were estimated to lie in the range of 20-30 Å, depending on the appointed surfactant cation length. The framework wall thickness of ca. 10 Å is thereby independent from the surfactant molecules used. Up to 80% of the surfactant molecules can be removed by thermal degradation under vacuum without loss of mesostructural integrity. Physical, chemical, and spectroscopic properties of these materials are discussed.

  1. Three-dimensional hydration layer mapping on the (10.4) surface of calcite using amplitude modulation atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Marutschke, Christoph; Walters, Deron; Cleveland, Jason; Hermes, Ilka; Bechstein, Ralf; Kühnle, Angelika

    2014-08-01

    Calcite, the most stable modification of calcium carbonate, is a major mineral in nature. It is, therefore, highly relevant in a broad range of fields such as biomineralization, sea water desalination and oil production. Knowledge of the surface structure and reactivity of the most stable cleavage plane, calcite (10.4), is pivotal for understanding the role of calcite in these diverse areas. Given the fact that most biological processes and technical applications take place in an aqueous environment, perhaps the most basic—yet decisive—question addresses the interaction of water molecules with the calcite (10.4) surface. In this work, amplitude modulation atomic force microscopy is used for three-dimensional (3D) mapping of the surface structure and the hydration layers above the surface. An easy-to-use scanning protocol is implemented for collecting reliable 3D data. We carefully discuss a comprehensible criterion for identifying the solid-liquid interface within our data. In our data three hydration layers form a characteristic pattern that is commensurate with the underlying calcite surface.

  2. Three-dimensional hydration layer mapping on the (10.4) surface of calcite using amplitude modulation atomic force microscopy.

    PubMed

    Marutschke, Christoph; Walters, Deron; Walters, Deron; Hermes, Ilka; Bechstein, Ralf; Kühnle, Angelika

    2014-08-22

    Calcite, the most stable modification of calcium carbonate, is a major mineral in nature. It is, therefore, highly relevant in a broad range of fields such as biomineralization, sea water desalination and oil production. Knowledge of the surface structure and reactivity of the most stable cleavage plane, calcite (10.4), is pivotal for understanding the role of calcite in these diverse areas. Given the fact that most biological processes and technical applications take place in an aqueous environment, perhaps the most basic - yet decisive - question addresses the interaction of water molecules with the calcite (10.4) surface. In this work, amplitude modulation atomic force microscopy is used for three-dimensional (3D) mapping of the surface structure and the hydration layers above the surface. An easy-to-use scanning protocol is implemented for collecting reliable 3D data. We carefully discuss a comprehensible criterion for identifying the solid-liquid interface within our data. In our data three hydration layers form a characteristic pattern that is commensurate with the underlying calcite surface. PMID:25074402

  3. Three-dimensional hydration layer mapping on the (10.4) surface of calcite using amplitude modulation atomic force microscopy.

    PubMed

    Marutschke, Christoph; Walters, Deron; Walters, Deron; Hermes, Ilka; Bechstein, Ralf; Kühnle, Angelika

    2014-08-22

    Calcite, the most stable modification of calcium carbonate, is a major mineral in nature. It is, therefore, highly relevant in a broad range of fields such as biomineralization, sea water desalination and oil production. Knowledge of the surface structure and reactivity of the most stable cleavage plane, calcite (10.4), is pivotal for understanding the role of calcite in these diverse areas. Given the fact that most biological processes and technical applications take place in an aqueous environment, perhaps the most basic - yet decisive - question addresses the interaction of water molecules with the calcite (10.4) surface. In this work, amplitude modulation atomic force microscopy is used for three-dimensional (3D) mapping of the surface structure and the hydration layers above the surface. An easy-to-use scanning protocol is implemented for collecting reliable 3D data. We carefully discuss a comprehensible criterion for identifying the solid-liquid interface within our data. In our data three hydration layers form a characteristic pattern that is commensurate with the underlying calcite surface.

  4. 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

  5. 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

  6. Optical observations of Swift J1822.3-1606 with the 10.4m Gran Telescopio Canarias

    NASA Astrophysics Data System (ADS)

    Rea, N.; Mignani, R. P.; Israel, G. L.; Esposi, P.

    2011-07-01

    We observed the field of the new Soft Gamma-ray Repeater (SGR), Swift J1822.3-1606 (Cummings et al., Atel #3488) with the 10.4m Gran Telescopio Canarias (GranTeCan). Images have been taken with the OSIRIS camera, a two-chip CCD with a nominal 7.8'x7.8' arcmin field of view and a pixel size of 0.125". Observations have been taken in the z-Sloan-band on 2011 July 21st (unfortunately in bright lunar time, with a large sky background and a seeing ranging from 1-2.5") with exposure times of 54-108s.

  7. MIRADAS: The Multi-Object R=22K Near-IR Spectropolarimeter for the 10.4-meter GTC

    NASA Astrophysics Data System (ADS)

    Eikenberry, Stephen S.; MIRADAS Consortium

    2016-01-01

    The Mid-resolution InfRAreD Astronomical Spectrograph (MIRADAS), a near-infrared multi-object echelle spectrograph operating at spectral resolution R=22,000 over the 1-2.5µm bandpass, is being developed by an international consosrtium for the 10.4-meter Gran Telescopio Canarias (GTC). The MIRADAS consortium includes the University of Florida, Universidad de Barcelona, Universidad Complutense de Madrid, Instituto de Astrofísica de Canarias, as well as industrial partners in the US and Europe. MIRADAS completed its Final Design Review in mid-2015, and is currently undergoing fabrication, with planned first light in 2018/2019. In this paper, we review the overall science drivers and system design for MIRADAS, including key technologies such as cryogenic robotic probe arms, macroslicer mini-IFUs, full Stokes polarimetry, and a highly flexible observing configuration.

  8. Combination therapy of RY10-4 with the γ-secretase inhibitor DAPT shows promise in treating HER2-amplified breast cancer

    PubMed Central

    Su, Feng; Zhu, Shilin; Ruan, Jinlan; Muftuoglu, Yagmur; Zhang, Longbo; Yuan, Qianying

    2016-01-01

    RY10-4, a novel protoapigenone analog, shows potent cytotoxicity against human breast cancer cells. However, breast cancer cell lines overexpressing human epidermal growth factor receptor 2 (HER2), SKBR3 and BT474, showed less sensitivity to RY10-4 when compared to breast cancer cells lines expressing lower levels of HER2, such as MDA-MB-231 and MCF-7 cells. This was associated with aberrant hyperactivity in Notch signaling in cells treated with RY10-4, since treatment with RY10-4 causes an increase in Notch activity by 2-to3.5-fold in SKBR3 and BT474 cell lines. The increase in activity was abrogated with a γ-secretase inhibitor, DAPT, or with Notch1 small-interfering RNA (si-Notch1). Cell proliferation was inhibited more effectively by RY10-4 plus DAPT or si-Notch1 than either agent alone. RY10-4 plus DAPT increases apoptosis in both HER2-overexpressing cell lines by two-fold compared to RY10-4 alone, while DAPT alone has no significant effects on apoptosis. In addition, we previously found RY10-4 could inhibit tumor growth through the PI3K/AKT pathway. Here we report that the combination of RY10-4 and DAPT exhibit additive suppression on AKT phosphorylation, contributing to the anti-cancer effects. In an animal model, this combination therapy inhibits the growth of SKBR3 tumor xenografts in nude mice to a greater extent than treatment with either reagent alone. These results indicate that the aberrant activation of Notch signaling impedes the inhibitory effect of RY10-4 on HER2-amplified cell proliferation. Furthermore, these adverse effects can be prevented by treatment combining RY10-4 with a Notch pathway inhibitor. PMID:26716652

  9. Geophysical data from boreholes DM1, DM2, DM3, and DM3a, New Hydraulic Fracturing Facility, Oak Ridge National Laboratory, Oak Ridge, Tennessee

    SciTech Connect

    Haase, C S

    1987-03-01

    A comprehensive suite of geophysical logs was obtained from four deep monitoring boreholes at the New Hydrofracture Facility. The logging was an attempt to obtain stratigraphic, structural, and hydrologic information on the subsurface environment surrounding the hydrofracture facility. Logs obtained include caliper, gamma, neutron, density, single-point resistance, long- and short-normal resistivity, spontaneous potential, temperature, acoustic velocity, variable density, and borehole televiewer. Analysis and interpretation of the geophysical logs allowed the stratigraphic section at the facility to be determined and, by comparison with calibrated geophysical logs from borehole ORNL-Joy No. 2, allowed detailed inferences to be drawn about rock types and properties at the hydrofracture facility. Porosity values measured from the logs for Conasauga Group strata, as well as permeability values inferred from the logs, are low. Several intervals of apparently greater permeability, associated primarily with limestone-rich portions of the Maryville Limestone and sandstone-rich portions of the Rome Formation, were noted. Numerous fractures were identified by using several logs in combination. No one geophysical log was reliable for fracture identification although the acoustic-televiewer log appeared to have the greatest success. In addition to their characterization of subsurface conditions in the vicinity of the hydrofracture facility, the geophysical logs provided data on the extent of hydraulic fractures. Anomalies on single-point resistance logs that corresponded to prominent fractures identified on televiewer logs indicate intervals affected by hydraulic fractures associated with waste injection at the New Hydrofracture Facility. 14 refs.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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.

  18. Compositional study of asteroids in the Erigone collisional family using visible spectroscopy at the 10.4m GTC

    NASA Astrophysics Data System (ADS)

    Morate, David; de León, Julia; De Prá, Mário; Licandro, Javier; Cabrera-Lavers, Antonio; Campins, Humberto; Pinilla-Alonso, Noemí; Alí-Lagoa, Víctor

    2015-11-01

    Asteroid families are formed by the fragments produced by the disruption of a common parent body (Bendjoya & Zappalà 2002). Primitive asteroids in the solar system are believed to have undergone less thermal processing than the S-complex asteroids. Thus, study of primitive asteroid families provides information about the solar system formation period. The Erigone collisional family, together with other three families (Polana, Clarissa and Sulamitis), are believed to be the origin of the two primitive Near-Earth asteroids that are the main targets of the NASA’s OSIRIS-REx ((101955) Bennu) and JAXA’s Hayabusa 2 ((162173) 1999 JU3) missions (Campins et al. 2010; Campins et al. 2013; Lauretta et al. 2010; Tsuda et al. 2013). These spacecrafts will visit the asteroids, and a sample of their surface material will be returned to Earth. Understanding of the families that are considered potential sources will enhance the scientific return of the missions. The main goal of the work presented here is to characterize the Erigone collisional family. Asteroid (163) Erigone has been classified as a primitive object (Bus 1999; Bus & Binzel 2002), and we expect the members of this family to be consistent with the spectral type of the parent body. We have obtained visible spectra (0.5-0.9 μm) for 101 members of the Erigone family, using the OSIRIS instrument at the 10.4m Gran Telescopio Canarias. We performed a taxonomical classification of these asteroids, finding that the number of primitive objects in our sample is in agreement with the hypothesis of a common parent body. In addition, we have found a significant fraction of asteroids in our sample that present evidences of aqueous alteration. Study of aqueous alterations is important, as it can give information on the heating processes of the early Solar System, and for the associated astrobiological implications (it has been suggested that the Earth’s present water supply was brought here by asteroids, instead of comets

  19. 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

  20. 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

  1. 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

  2. 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.

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Determination of tracer diffusion coefficients of 22NaCl as function of magnesium chloride concentration in water at 25°C

    NASA Astrophysics Data System (ADS)

    Ahl, J.; Liukkonen, S.

    1999-01-01

    The tracer diffusion coefficients of sodium-22-chloride were determined as function of magnesium chloride concentrations in aqueous solutions (10-4...1 mol dm-3) at 25°C. Closed capillary method was used in experiments. The most accurate method to calculate the tracer diffusion coefficient from an infinite series solution was further developed. The Onsager limiting law was verified to the tracer diffusion of 22NaCl in aqueous magnesium chloride in low concentration region.

  13. SERS of meso-droplets supported on superhydrophobic wires allows exquisitely sensitive detection of dipicolinic acid, an anthrax biomarker, considerably below the infective dose.

    PubMed

    Cheung, Melody; Lee, Wendy W Y; Cowcher, David P; Goodacre, Royston; Bell, Steven E J

    2016-08-01

    Surface-enhanced Raman measurements of <1 μL analyte/colloid meso-droplets on superhydrophobic wires with hydrophilic tips allowed dipicolinic acid, a spore biomarker for Bacillus anthracis (anthrax), to be detected at 10(-6) mol dm(-3). This is equivalent to 18 spores, significantly below the infective dose of 10(4) spores and 2 orders of magnitude better than previous measurements. PMID:27432481

  14. Water Soluble C60-Liposome and the Biological Effect of C60 to Human Cervix Cancer Cells

    NASA Astrophysics Data System (ADS)

    Li, Wenzhu; Wenzhou, Li; Qian, Kaixian; Huang, Wendong; Zhang, Xinxin; Chen, Wanxi

    1994-04-01

    A preparative technique to obtain water soluble C60-liposome by means of molecular package of C60 with lecithin has been established. The concentration of C60 presented in liposome is 1.09 × 10-4 mol/dm3. The molecular system of C60-liposome with human cervix cancer cells is irradiated with laser (570 nm, 800 mW), there is obvious biological effect of C60 to huma cervix cancer cells.

  15. 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.

  16. Low temperature and magnetic field behaviour of the (Cr{sub 84}Re{sub 16}){sub 89.6}V{sub 10.4} alloy

    SciTech Connect

    Jacobs, B. S. Sheppard, C. J.; Prinsloo, A. R. E.; Lodya, L.

    2014-05-07

    Measurements of the temperature (T) dependence of the magnetic susceptibility (χ) and electrical resistance (R) on an antiferromagnetic (AFM) (Cr{sub 84}Re{sub 16}){sub 89.6}V{sub 10.4} alloy are reported in order to probe the existence of quantum critical behaviour (QCB) utilizing static magnetic fields (H) as a tuning parameter. The results indicate that an increase in H suppresses T{sub N} in such a way that it varies exponentially with increasing H. R(T) measurements show evidence of possible superconducting (SC) behaviour below 1 K at H = 0 T. These results therefore indicate the coexistence of the AFM and SC phases in the (Cr{sub 84}Re{sub 16}){sub 89.6}V{sub 10.4} alloy.

  17. Radio frequency interference survey over the 1.0-10.4 GHz frequency range at the Goldstone-Venus Development Station

    NASA Technical Reports Server (NTRS)

    Gulkis, S.; Olsen, E. T.; Klein, M. J.; Jackson, E. B.

    1989-01-01

    The results of a low sensitivity Radio Frequency Interference (RFI) survey carried out at the Venus Station of the Goldstone Communications Complex are reported. The data cover the spectral range from 1 GHz to 10.4 GHz with a 10-kHz instantaneous bandwidth. Frequency and power levels were observed using a sweep-frequency spectrum analyzer connected to a 1-m diameter antenna pointed at zenith. The survey was conducted from February 16, 1987 through February 24, 1987.

  18. The adenovirus E3-10.4K/14.5K complex mediates loss of cell surface Fas (CD95) and resistance to Fas-induced apoptosis.

    PubMed Central

    Shisler, J; Yang, C; Walter, B; Ware, C F; Gooding, L R

    1997-01-01

    Cytotoxic T cells use Fas (CD95), a member of the tumor necrosis factor (TNF) receptor superfamily, to eliminate virus-infected cells by activation of the apoptotic pathway for cell death. The adenovirus E3 region encodes several proteins that modify immune defenses, including TNF-dependent cell death, which may allow this virus to establish a persistent infection. Here we show that, as an early event during infection, the adenovirus E3-10.4K/14.5K complex selectively induces loss of Fas surface expression and blocks Fas-induced apoptosis of virus-infected cells. Loss of surface Fas occurs within the first 4 h postinfection and is not due to decreased production of Fas protein. The decrease in surface Fas is distinct from the 10.4K/14.5K-mediated loss of the epidermal growth factor receptor on the same cells, because intracellular stores of Fas are not affected. Further, 10.4K/14.5K, which was previously shown to protect against TNF cytolysis, does not induce a loss of TNF receptor, indicating that this complex mediates more than one function to block host defense mechanisms. These results suggest yet another mechanism by which adenovirus modulates host cytotoxic responses that may contribute to persistent infection by human adenoviruses. PMID:9343182

  19. Hydroxyapatite crystallization in the presence of acetaminophen

    NASA Astrophysics Data System (ADS)

    Mangood, A.; Malkaj, P.; Dalas, E.

    2006-05-01

    The effect of acetaminophen; a widely used analgesic and fever reducing medicine; in supersaturated solutions of calcium phosphate was investigated under plethostatic conditions, at 37 °C, 0.15 M NaCl, pH 7.40. The rates of crystal growth measured in the presence of acetaminophen 1.654×10 -4 mol dm -3 to 6.616×10 -4 mol dm -3 were reduced by 43% to 79%, respectively. The inhibition effect on the crystal growth rate may be explained through adsorption onto the active growth sites. Kinetic analysis suggested Langmuir-type adsorption of acetaminophen on the HAP surface with a affinity value of 2.4×10 -4 dm 3 mol -1, for the substrate in the concentration range investigated. The electrophoretic mobility measurements showed that in the presence of acetaminophen the charge of the acetaminophen covered HAP particles was shifted to more negative values as compared to bare HAP. In the presence of acetaminophen no changes observed in the HAP overgrown morphology or in the apparent order of crystallization.

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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).

  6. 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.

  7. 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

  8. 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.

  9. ESAT-6 (EsxA) and TB10.4 (EsxH) based vaccines for pre- and post-exposure tuberculosis vaccination.

    PubMed

    Hoang, Truc; Aagaard, Claus; Dietrich, Jes; Cassidy, Joseph P; Dolganov, Gregory; Schoolnik, Gary K; Lundberg, Carina Vingsbo; Agger, Else Marie; Andersen, Peter

    2013-01-01

    The ESX systems from Mycobacterium tuberculosis are responsible for the secretion of highly immunogenic proteins of key importance for bacterial survival and growth. The two prototypic proteins, ESAT-6 (EsxA from ESX-1) and TB10.4 (EsxH from ESX-3) share a lot of characteristics regarding genome organization, size, antigenic properties, and vaccine potential but the two molecules clearly have very different roles in bacterial physiology. To further investigate the role of ESAT-6 and TB10.4 as preventive and post-exposure tuberculosis vaccines, we evaluated four different fusion-protein vaccines; H1, H4, H56 and H28, that differ only in these two components. We found that all of these vaccines give rise to protection in a conventional prophylactic vaccination model. In contrast, only the ESAT-6-containing vaccines resulted in significant protection against reactivation, when administered post-exposure. This difference in post-exposure activity did not correlate with a difference in gene expression during infection or a differential magnitude or quality of the vaccine-specific CD4 T cells induced by ESAT-6 versus TB10.4-containing vaccines. The post-exposure effect of the ESAT-6 based vaccines was found to be influenced by the infectious load at the time-point of vaccination and was abolished in chronically infected animals with high bacterial loads at the onset of vaccination. Our data demonstrate that there are specific requirements for the immune system to target an already established tuberculosis infection and that ESAT-6 has a unique potential in post-exposure vaccination strategies.

  10. Action mechanism for 3β-hydroxykaurenoic acid and 4,4-dimethylanthracene-1,9,10(4H)-trione on Botrytis cinerea.

    PubMed

    Mendoza, Leonora; Ribera, Alejandra; Saavedra, Alejandra; Silva, Evelyn; Araya-Maturana, Ramiro; Cotoras, Milena

    2015-01-01

    The mechanism of action of the diterpenoid 3β-hydroxykaurenoic acid and the anthraquinone 4,4-dimethylanthracene-1,9,10(4H)-trione on the phytopathogenic fungus Botrytis cinerea was studied. The effect of both compounds on the respiratory process and on the membrane integrity of B. cinerea was evaluated. The results showed that 3β-hydroxykaurenoic acid inhibited the growth of this fungus by disrupting the plasmatic membrane. This compound also partially affected oxygen consumption of B. cinerea germinating conidia. Conversely, 4,4-dimethylanthracene-1,9,10(4H)-trione did not produce membrane disruption of B. cinerea. The effect of this compound on mycelial growth was notably increased by the presence of an inhibitor of the cyanide-resistant respiration pathway. It also was shown that the anthraquinone inhibited oxygen consumption by about 80%; therefore this compound would act as a potent inhibitor of the cytochrome pathway of the respiratory chain to exert its antifungal effect. PMID:25977212

  11. Cavity-enhanced optical feedback-assisted photo-acoustic spectroscopy with a 10.4 μm external cavity quantum cascade laser

    NASA Astrophysics Data System (ADS)

    Kachanov, A.; Koulikov, S.; Tittel, F. K.

    2013-01-01

    An ultra-sensitive photo-acoustic spectrometer using a 10.4 μm broadly tunable mid-IR external cavity quantum cascade laser (EC-QCL) coupled with optical feedback to an optical power buildup cavity with high reflectivity mirrors was developed and tested. A laser optical power buildup factor of 181 was achieved, which corresponds to an intra-cavity power of 9.6 W at a wavelength of 10.4 μm. With a photo-acoustic resonance cell placed inside the cavity this resulted in the noise-equivalent absorption coefficient of 1.9 × 10-10 cm-1 Hz-1/2, and a normalized noise-equivalent absorption of 1.1 × 10-11 cm-1 W Hz-1/2. A novel photo-acoustic signal normalization technique makes the photo-acoustic spectrometer's response immune to changes and drifts in the EC-QCL excitation power, EC-QCL to cavity coupling efficiency and cavity mirrors aging and contamination. An automatic lock of the EC-QCL to the cavity and optical feedback phase optimization permitted long wavelength scans within the entire EC-QCL spectral tuning range.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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.

  3. Fluorescence quenching and electron transfer in water-soluble copolymers of methacrylic acid and vinylperylene or N-(10-(4-aminonaphthalimide))-2-methylacrylamide

    SciTech Connect

    Stramel, R.D.; Webber, S.E.; Rodgers, M.A.J. )

    1988-11-17

    Copolymers of methacrylic acid and vinylperylene or N-(10-(4-aminonaphthalimide))-2-methacrylamide (ANI) have been prepared, and the fluorescence spectroscopy of the polymers has been studied in aqueous solution. Methylviologen (MV{sup 2+}) and sulfonated propylviologen (SPV) quench the fluorescence of the chromophores, resulting in charge-separated products at low pH. Yields of the reduced viologens sensitized by perylene are 0.41 and 0.36 for SPV and MV{sup 2+}, respectively. For ANI these values are 0.18 and 0.07. Recombination of the charge-separated ions occurs via a second-order process: k{sub MV{center dot}{sup +}}/PER{center dot}{sup +} = (2.1 {plus minus} 0.5) {times} 10{sup 10} M{sup {minus}1} s{sup {minus}1}; k{sub SPV{center dot}{sup {minus}}}/PER{center dot}{sup +} = (8.0 {plus minus} 3) {times} 10{sup 9} M{sup {minus}1} s{sup {minus}1}; k{sub MV{center dot}{sup +}}/ANI{center dot}{sup +} = (9.0 {plus minus} 0.5) {times} 10{sup 9} M{sup {minus}1} s{sup {minus}1}; k{sub SPV{center dot}{sup {minus}}}/ANI{center dot}{sup +} = (1.1 {plus minus} 0.1) {times} 10{sup 10} M{sup {minus}1} s{sup {minus}1} (all in oxygen-free solution).

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. The effect of high-energy radiation on aqueous solution of Acid Red 1 textile dye

    NASA Astrophysics Data System (ADS)

    Földváry, Cs. M.; Wojnárovits, L.

    2007-08-01

    The effect of high-energy radiation on Acid Red 1 (AR1) azo-dye solution was investigated by UV-Vis spectroscopy and chemical oxygen demand (COD) measurements. Doses in the order of 10 kGy cause complete decolouration of the 10 -3-10 -4 mol dm -3 solutions; however, for complete mineralization doses higher by 1-2 order of magnitude are needed. Hydrated electrons and H rad atom are more effective in fading reaction, while the rad OH radicals have higher efficiency in mineralization. The HO 2•/O 2•- radical-radical anion pair is rather inefficient in fading reaction.

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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.

  9. 43 CFR 10.4 - Inadvertent discoveries.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... REPATRIATION REGULATIONS Human Remains, Funerary Objects, Sacred Objects, or Objects of Cultural Patrimony From...) of the Act regarding the custody of human remains, funerary objects, sacred objects, or objects of... remains, funerary objects, sacred objects, or objects of cultural patrimony on Federal or tribal...

  10. 44 CFR 10.4 - Policy.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... renewable resources and working toward the maximum attainable recycling of depletable resources. (b) FEMA... supports diversity and variety of individual choice; (3) Achieving a balance between resource use and... involves conflicts concerning alternative uses of resources; and (5) Make available to States,...

  11. 44 CFR 10.4 - Policy.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... renewable resources and working toward the maximum attainable recycling of depletable resources. (b) FEMA... supports diversity and variety of individual choice; (3) Achieving a balance between resource use and... involves conflicts concerning alternative uses of resources; and (5) Make available to States,...

  12. 44 CFR 10.4 - Policy.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... environment without degradation, or undesirable and unintended consequences; (2) Preserving historic, cultural and natural aspects of national heritage and maintaining, wherever possible, an environment that... means and measures are used to protect, restore, and enhance the quality of the environment, to avoid...

  13. 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.

  14. 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.

  15. 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).

  16. Modern generation of polymer electrolytes based on lithium conductive imidazole salts

    NASA Astrophysics Data System (ADS)

    Niedzicki, L.; Kasprzyk, M.; Kuziak, K.; Żukowska, G. Z.; Armand, M.; Bukowska, M.; Marcinek, M.; Szczeciński, P.; Wieczorek, W.

    In this paper the application of completely new generation imidazole-derived salts in a model polymer electrolyte is described. As a polymer matrix, two types of liquid low molecular weight PEO analogues e.g. dimethyl ether of poly(ethylene glycol) of 500 g mol -1 average molar mass (PEGDME500) and methyl ether of poly(ethylene glycol) of 350 g mol -1 average molar mass (PEGME350) were used. Room temperature conductivities measured by electrochemical impedance spectroscopy were found to be as high as 10 -3-10 -4 S cm -1 in the 0.1-1 mol dm -3 range of salt concentrations. Li + transference numbers higher than 0.5 were measured and calculated using the Bruce-Vincent method. For a complete electrochemical characterization the interphase resistance stability over time was carefully monitored for a period of 30 days. Structural analysis and interactions between electrolyte components were done by Raman spectroscopy. Fuoss-Kraus semiempirical method was applied for estimation of free ions and ionic agglomerates showing that fraction of ionic agglomerates for salt concentration of 0.1-1 mol dm -3 is much lower than in electrolytes containing LiClO 4 in corresponding concentrations.

  17. Planar CH3NH3PbBr3 hybrid solar cells with 10.4% power conversion efficiency, fabricated by controlled crystallization in the spin-coating process.

    PubMed

    Heo, Jin Hyuck; Song, Dae Ho; Im, Sang Hyuk

    2014-12-23

    A power conversion efficiency of 10.4% is demonstrated in planar CH3 NH3 PbBr3 hybrid solar cells without hysteresis of the J-V curve, by way of controlled crystallization in the spin-coating process. The high efficiency is attributed to the formation of a dense CH3 NH3 PbBr3 thin film by the introduction of HBr solution because the HBr increases the solubility of the CH3 NH3 PbBr3 and forms a thinner CH3 NH3 PbBr3 layer with full surface coverage.

  18. 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.

  19. 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

  20. 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

  1. Solvothermal syntheses and characterizations of three new holmium selenidostannates(iv): a rare example of adamantane-like [Sn4Se10](4-) selenidostannate(iv) with lanthanide complexes.

    PubMed

    Xiao, Hong-Ping; Zhou, Jian; Wang, Xiao-Li; Zou, Hua-Hong; Zhao, Rong-Qing; Xiao, Hong

    2014-08-28

    Three new holmium selenidostannates(iv), [Ho(dap)4]2[Sn2Se6]Cl2 (, dap = diaminopropane), {[Ho(dien)2]2(μ2-OH)2}[Sn2Se6] (, dien = diethylenetriamine), and [Ho2(tepa)2(μ2-OH)2Cl2]2[Sn4Se10]·4H2O (, tepa = tetraethylenepentamine), have been solvothermally synthesized and structurally characterized. consists of two mononuclear [Ho(dap)4](3+) complex cations, one [Sn2Se6](4-) anion built up from two [SnSe4] tetrahedra sharing a common edge, and two Cl(-) ions. consists of one binuclear holmium(iii) complex {[Ho(dien)2]2(μ2-OH)2}(4+) cation and one dimeric [Sn2Se6](4-) anion. is composed of rare binuclear holmium(iii) complex [Ho2(tepa)2(μ2-OH)2Cl2](2+) cations, adamantane-like [Sn4Se10](4-) and free water molecules. Although a few chalcogenidostannates(iv) with lanthanide(iii) complex cations acting as counterions have been reported, their anions are strongly dominated by the dimeric [Sn2Se6](4-) moieties. represents a rare example of an adamantane-like [Sn4Se10](4-) selenidostannate with lanthanide complexes as counterions. The optical properties of have been investigated by UV-vis spectroscopy.

  2. 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.

  3. 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.

  4. Measurement of direct CP violation parameters in B± → J/ψK± and B± → J/ψπ± decays with 10.4 fb-1 of Tevatron data.

    PubMed

    Abazov, V M; Abbott, B; Acharya, B S; Adams, M; Adams, T; Agnew, J P; Alexeev, G D; Alkhazov, G; Alton, A; Askew, A; Atkins, S; Augsten, K; Avila, C; Badaud, F; Bagby, L; Baldin, B; Bandurin, D V; Banerjee, S; Barberis, E; Baringer, P; Bartlett, J F; Bassler, U; Bazterra, V; Bean, A; Beattie, M; Begalli, M; Bellantoni, L; Beri, S B; Bernardi, G; Bernhard, R; Bertram, I; Besançon, M; Beuselinck, R; Bhat, P C; Bhatia, S; Bhatnagar, V; Blazey, G; Blessing, S; Bloom, K; Boehnlein, A; Boline, D; Boos, E E; Borissov, G; Brandt, A; Brandt, O; Brock, R; Bross, A; Brown, D; Bu, X B; Buehler, M; Buescher, V; Bunichev, V; Burdin, S; Buszello, C P; Camacho-Pérez, E; Casey, B C K; Castilla-Valdez, H; Caughron, S; Chakrabarti, S; Chan, K M; Chandra, A; Chapon, E; Chen, G; Cho, S W; Choi, S; Choudhary, B; Cihangir, S; Claes, D; Clutter, J; Cooke, M; Cooper, W E; Corcoran, M; Couderc, F; Cousinou, M-C; Cutts, D; Das, A; Davies, G; de Jong, S J; De La Cruz-Burelo, E; Déliot, F; Demina, R; Denisov, D; Denisov, S P; Desai, S; Deterre, C; DeVaughan, K; Diehl, H T; Diesburg, M; Ding, P F; Dominguez, A; Dubey, A; Dudko, L V; Duperrin, A; Dutt, S; Eads, M; Edmunds, D; Ellison, J; Elvira, V D; Enari, Y; Evans, H; Evdokimov, V N; Feng, L; Ferbel, T; Fiedler, F; Filthaut, F; Fisher, W; Fisk, H E; Fortner, M; Fox, H; Fuess, S; Garbincius, P H; Garcia-Bellido, A; García-González, J A; Gavrilov, V; Geng, W; Gerber, C E; Gershtein, Y; Ginther, G; Golovanov, G; Grannis, P D; Greder, S; Greenlee, H; Grenier, G; Gris, Ph; Grivaz, J-F; Grohsjean, A; Grünendahl, S; Grünewald, M W; Guillemin, T; Gutierrez, G; Gutierrez, P; Haley, J; Han, L; Harder, K; Harel, A; Hart, B; Hauptman, J M; Hays, J; Head, T; Hebbeker, T; Hedin, D; Hegab, H; Heinson, A P; Heintz, U; Hensel, C; Heredia-De La Cruz, I; Herner, K; Hesketh, G; Hildreth, M D; Hirosky, R; Hoang, T; Hobbs, J D; Hoeneisen, B; Hogan, J; Hohlfeld, M; Howley, I; Hubacek, Z; Hynek, V; Iashvili, I; Ilchenko, Y; Illingworth, R; Ito, A S; Jabeen, S; Jaffré, M; Jayasinghe, A; Holzbauer, J; Jeong, M S; Jesik, R; Jiang, P; Johns, K; Johnson, E; Johnson, M; Jonckheere, A; Jonsson, P; Joshi, J; Jung, A W; Juste, A; Kajfasz, E; Karmanov, D; Katsanos, I; Kehoe, R; Kermiche, S; Khalatyan, N; Khanov, A; Kharchilava, A; Kharzheev, Y N; Kiselevich, I; Kohli, J M; Kozelov, A V; Kraus, J; Kumar, A; Kupco, A; Kurča, T; Kuzmin, V A; Lammers, S; Lamont, I; Lebrun, P; Lee, H S; Lee, S W; Lee, W M; Lei, X; Lellouch, J; Li, D; Li, H; Li, L; Li, Q Z; Lim, J K; Lincoln, D; Linnemann, J; Lipaev, V V; Lipton, R; Liu, H; Liu, Y; Lobodenko, A; Lokajicek, M; Lopes de Sa, R; Luna-Garcia, R; Lyon, A L; Maciel, A K A; Madar, R; Magaña-Villalba, R; Malik, S; Malyshev, V L; Mansour, J; Martínez-Ortega, J; Mason, N; McCarthy, R; McGivern, C L; Meijer, M M; Melnitchouk, A; Menezes, D; Mercadante, P G; Merkin, M; Meyer, A; Meyer, J; Miconi, F; Mondal, N K; Mulhearn, M; Nagy, E; Narain, M; Nayyar, R; Neal, H A; Negret, J P; Neustroev, P; Nguyen, H T; Nunnemann, T; Orduna, J; Osman, N; Osta, J; Pal, A; Parashar, N; Parihar, V; Park, S K; Partridge, R; Parua, N; Patwa, A; Penning, B; Perfilov, M; Peters, Y; Petridis, K; Petrillo, G; Pétroff, P; Pleier, M-A; Podstavkov, V M; Popov, A V; Prewitt, M; Price, D; Prokopenko, N; Qian, J; Quadt, A; Quinn, B; Ratoff, P N; Razumov, I; Ripp-Baudot, I; Rizatdinova, F; Rominsky, M; Ross, A; Royon, C; Rubinov, P; Ruchti, R; Sajot, G; Sánchez-Hernández, A; Sanders, M P; Santos, A S; Savage, G; Sawyer, L; Scanlon, T; Schamberger, R D; Scheglov, Y; Schellman, H; Schwanenberger, C; Schwienhorst, R; Sekaric, J; Severini, H; Shabalina, E; Shary, V; Shaw, S; Shchukin, A A; Simak, V; Skubic, P; Slattery, P; Smirnov, D; Snow, G R; Snow, J; Snyder, S; Söldner-Rembold, S; Sonnenschein, L; Soustruznik, K; Stark, J; Stoyanova, D A; Strauss, M; Suter, L; Svoisky, P; Titov, M; Tokmenin, V V; Tsai, Y-T; Tsybychev, D; Tuchming, B; Tully, C; Uvarov, L; Uvarov, S; Uzunyan, S; Van Kooten, R; van Leeuwen, W M; Varelas, N; Varnes, E W; Vasilyev, I A; Verkheev, A Y; Vertogradov, L S; Verzocchi, M; Vesterinen, M; Vilanova, D; Vokac, P; Wahl, H D; Wang, M H L S; Warchol, J; Watts, G; Wayne, M; Weichert, J; Welty-Rieger, L; Williams, M R J; Wilson, G W; Wobisch, M; Wood, D R; Wyatt, T R; Xie, Y; Yamada, R; Yang, S; Yasuda, T; Yatsunenko, Y A; Ye, W; Ye, Z; Yin, H; Yip, K; Youn, S W; Yu, J M; Zennamo, J; Zhao, T G; Zhou, B; Zhu, J; Zielinski, M; Zieminska, D; Zivkovic, L

    2013-06-14

    We present a measurement of the direct CP-violating charge asymmetry in B(±) mesons decaying to J/ψK(±) and J/ψπ(±) where J/ψ decays to μ(+) μ(-), using the full run II data set of 10.4 fb(-1) of proton-antiproton collisions collected using the D0 detector at the Fermilab Tevatron Collider. A difference in the yield of B(-) and B(+) mesons in these decays is found by fitting to the difference between their reconstructed invariant mass distributions resulting in asymmetries of A(J/ψK) = [0.59 ± 0.37]%, which is the most precise measurement to date, and A(J/ψπ) = [-4.2 ± 4.5]%. Both measurements are consistent with standard model predictions.

  5. Relationship between enantioselectivity of alternative molecularly imprinted polymeric membranes and species of amino acid residues composing chiral recognition sites.

    PubMed

    Yoshikawa, M; Kondo, Y; Morita, Y

    2001-01-01

    Molecularly imprinted polymeric membranes with tetrapeptide residue H-Asp(OcHex)-Asp(OcHex)-Asp(OcHex)-Asp(OcHex)-CH2- (DDDD) or H-Glu(OBzl)-Glu(OBzl)-Glu(OBzl)-Glu(OBzl)-CH2- (EEEE) were prepared during membrane preparation (casting) processing in the presence of print molecules. The Boc-L-Trp imprinted polymeric membranes thus obtained showed adsorption selectivity toward Ac-L-Trp from its racemic mixtures. From adsorption isotherms of Ac-Trp, the chiral recognition site, that had been formed by the presence of print molecules in the membrane preparation process, exclusively recognized Ac-L-Trp that possessed the same configuration of the print molecule. The affinity constants between chiral recognition sites in the membrane and Ac-L-Trp was determined to be 1.00 x 10(4) mol(-1) dm3 and 1.08 x 10(4) mol(-1) dm3 for the DDDD and EEEE membranes, respectively. Enantioselective electrodialysis could be attained by applying an optimum potential difference to give permselectivity, with a value close to its adsorption selectivity.

  6. 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

  7. Measurement of the φ*η distribution of muon pairs with masses between 30 and 500 GeV in 10.4 fb-1 of pp¯ collisions

    DOE PAGES

    Abazov, Victor Mukhamedovich

    2015-04-06

    We present a measurement of the distribution of the variable φ*η for muon pairs with masses between 30 and 500 GeV, using the complete run II data set collected by the D0 detector at the Fermilab Tevatron proton-antiproton collider. This corresponds to an integrated luminosity of 10.4 fb–1 at √s = 1.96 TeV. The data are corrected for detector effects and presented in bins of dimuon rapidity and mass. The variable φ*η probes the same physical effects as the Z/γ* boson transverse momentum, but is less susceptible to the effects of experimental resolution and efficiency. These are the first measurementsmore » at any collider of the φ*η distributions for dilepton masses away from the Z → ℓ+ℓ– boson mass peak. As a result, the data are compared to QCD predictions based on the resummation of multiple soft gluons.« less

  8. Measurement of the φ*η distribution of muon pairs with masses between 30 and 500 GeV in 10.4 fb-1 of pp¯ collisions

    SciTech Connect

    Abazov, Victor Mukhamedovich

    2015-04-06

    We present a measurement of the distribution of the variable φ*η for muon pairs with masses between 30 and 500 GeV, using the complete run II data set collected by the D0 detector at the Fermilab Tevatron proton-antiproton collider. This corresponds to an integrated luminosity of 10.4 fb–1 at √s = 1.96 TeV. The data are corrected for detector effects and presented in bins of dimuon rapidity and mass. The variable φ*η probes the same physical effects as the Z/γ* boson transverse momentum, but is less susceptible to the effects of experimental resolution and efficiency. These are the first measurements at any collider of the φ*η distributions for dilepton masses away from the Z → ℓ+ boson mass peak. As a result, the data are compared to QCD predictions based on the resummation of multiple soft gluons.

  9. 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.

  10. Solubility enhancement of simvastatin by arginine: thermodynamics, solute-solvent interactions, and spectral analysis.

    PubMed

    Meor Mohd Affandi, M M R; Tripathy, Minaketan; Shah, Syed Adnan Ali; Majeed, A B A

    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 (ΔG (0), ΔH (0), ΔS (0), and E s) 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 (13)C, (1)H, and two-dimensional nuclear overhauser effect spectroscopy nuclear magnetic resonance to complement thermophysical explanation.

  11. 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].

  12. Demographical, Clinical, and Psychological Characteristics of Users and Nonusers of an Online Platform for T2DM Patients (e-VitaDM-3/ZODIAC-44)

    PubMed Central

    Roelofsen, Yvonne; van Vugt, Michael; Hendriks, Steven H.; van Hateren, Kornelis J. J.; Groenier, Klaas H.; Snoek, Frank J.; Kleefstra, Nanne; Huijsman, Robbert; Bilo, Henk J. G.

    2016-01-01

    Background. Online platforms offer opportunities for support in changing lifestyle and taking responsibility for one's health, but engaging patients with type 2 diabetes is challenging. Previous studies have shown that patients interested in platforms were more often male, younger, and higher educated. This study aims to investigate differences in clinical and psychological characteristics between users and nonusers of a newly developed platform. Methods. A prospective study started in the Drenthe region of Netherlands. Participants in the study concerning quality of care and quality of life were additionally invited to use the platform. Results. 633 patients were registered after they opted for platform use. Of these patients, 361 (57.0%) never logged on, 184 (29.1%) were labeled “curious” users, and 88 (13.9%) were identified as “active” users. Users had lower HbA1c levels and more often hypertension compared to nonusers, and reported higher quality of life, better well-being, lower diabetes-related distress, and better medication adherence. Discussion. Platform use was associated with more favorable clinical and psychological characteristics relative to nonuse. Those with greater severity of disease, lower mood, and progression of disease used the platform the least. Other approaches need to be developed to reach these patients. Furthermore, improving the platform could also help to reach them. This trial is registered with Clinicaltrials.gov NCT01570140. PMID:26682232

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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).

  19. Interaction of copper(II) complex of compartmental Schiff base ligand N, N'-bis(3-hydroxysalicylidene)ethylenediamine with bovine serum albumin

    NASA Astrophysics Data System (ADS)

    Boghaei, Davar M.; Farvid, Shokouh S.; Gharagozlou, Mehrnaz

    2007-03-01

    Circular dichroism (CD) spectroscopy, cyclic voltammetry (CV) and differential pulse voltammetry (DPV) were used to investigate the interaction between copper(II) complex of compartmental Schiff base ligand (L), N, N'-bis(3-hydroxysalicylidene)ethylenediamine, and bovine serum albumin (BSA) in 0.1 mol dm -3 phosphate buffer solution adjusted to physiological pH 7.0 containing 20% (w/w) dimethylsulfoxide at room temperature. CD spectra show that the interaction of the copper(II) complex with BSA leads to changes in the α-helical content of BSA and therefore changes in secondary structure of the protein with the slight red shift (2 nm) in CD spectra. From the voltammetric data, i.e. changes in limiting current with addition of BSA, the binding constant ( K) of the interaction of copper(II) complex with BSA was found to be 1.96 × 10 4 dm 3 mol -1. From the shifts in potential with the addition of BSA, the equilibrium constant ratio ( K2/ K1) for the binding of the oxidized Cu IIL ( K1) and reduced Cu IL ( K2) species to BSA was found to be 3.77, which shows that the reduced form Cu IL is bound more strongly to BSA than the oxidized form Cu IIL.

  20. Development of a time-resolved attenuated total reflectance spectrometer in far-ultraviolet region

    NASA Astrophysics Data System (ADS)

    Morisawa, Yusuke; Higashi, Noboru; Takaba, Kyoko; Kariyama, Naomi; Goto, Takeyoshi; Ikehata, Akifumi; Ozaki, Yukihiro

    2012-07-01

    A far-ultraviolet transient absorption spectrometer based on time-resolved attenuated total reflectance (ATR) has been developed and tested for aqueous solutions of phenol and tryptophan in the region 170-185 nm. In this region, a stable tunable laser was not available, and therefore, white light from a laser-driven Xe lamp source was used. The time resolution, which was determined by the time response of a continuous light detector, was 40 ns. A new ATR cell where a sample liquid is exchanged continuously by a flow system was designed to reduce efficiently the stray light from the excitation light. We have tested the performance of the instrument by using aqueous solutions of phenol and tryptophan, whose photochemistry is already well known. Phenol and tryptophan have very strong absorptions due to a π-π* transition near 180 nm. Even for dilute solutions (10-3 mol dm-3), we could observe decreases in their concentrations due to photochemistry that occurred upon their irradiation with a fourth harmonic generation laser pulse produced by an Nd:YAG laser. The sensitivity of the spectrometer was about 10-4 abs, which corresponded to a concentration variation of 10-3 mol dm-3 for phenol and tryptophan.

  1. 5'-Guanosine monophosphate mediated biocompatible porous hydrogel of β-FeOOH-viscoelastic behavior, loading, and release capabilities of freeze-dried gel.

    PubMed

    Kumar, Anil; Gupta, Sudhir Kumar

    2014-09-01

    The present manuscript reports the characterization, optimization of rheological properties, and loading and release capabilities of 5'-GMP mediated β-FeOOH hydrogel. Circular dichroism (CD) analysis indicates it to contain mainly the left-handed helix similar to that of Z-DNA. The highest viscosity (>300 cP) corresponds to the sample containing 2.5 × 10(-3) mol dm(-3) of 5'-GMP (SP2H). Field emission scanning electron microscope (FESEM) and transmission electron microscope (TEM) studies indicate the freeze-dried (FD) SP2H to be porous in nature, which is also supported by its high Brunauer-Emmett-Teller (BET) surface area of 226 m(2)/g as compared to that of SP3H (75 m(2)/g). Selected area electron diffraction (SAED) analysis and Raman spectroscopy show it to contain β-FeOOH phase. The FD SP2H exhibits the high swelling ratio (326%) and loading capacity for methylene blue (MB) dye. It displays a controlled and efficient release (>90%) for optimized [MB] (2.5 × 10(-4) mol dm(-3)) in 48 h. The low toxicity of as synthesized FD SP2H nanostructures against MDA-MB-231 (breast cancer cells) up to 100 μg/mL suggests its biocompatible nature. The high porosity, surface area, % swelling, and loading and release performance of the hydrogel indicate its potential for drug delivery and other biological applications.

  2. 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)

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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%.

  8. 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.

  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. 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

  11. 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

  12. 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.

  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. 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.

  15. Action of propranolol in the reaction of smooth musculature of tracheal rings induced with acetylcholine, histamine, serotonin (5-HT) and prostaglandin (PGF2-alfa) in vitro and in vivo.

    PubMed

    Islami, Hilmi; Bexheti, Sadi; Ahmetaj, Halil; Sukalo, Aziz; Manxhuka, Suzana; Nuraj, Bajram; Kamberi, Xhevat; Krasniqi, Shaip; Qorraj, Hasime; Kastrati, Bashkim; Disha, Mentor

    2009-05-01

    Actions of acetylcholine (ACh), histamines, serotonins (5-HT) and prostaglandins (PGF2-alfa) in concentrations of 10(-4), 10(-3), 10(-2) and 10(-1) mol/dm(3) were analyzed in vitro conditions in isolated specimens of tracheas of 24 pigs, 7 guinea pigs, and dead persons for different reasons (8), in the presence and without presence of propranolol. Whilst, research regarding actions of aerosolized histamines (10 mg, 1%, 2 min), in the presence and without the presence of aerosolized propranolol (20 mg, 2%, 2 min) was done in vivo in 6 healthy persons. Study results show that propranolol does not emphasize contraction of the airways smooth musculature as induced by ACh, histamine, 5-HT and PGF2-alfa in vitro conditions (p>0,1). Also, in vivo we found a non-significance of tracheal smooth musculature constriction (p>0,1).

  16. The inhibition of calcium carbonate crystal growth by the cysteine-rich Mdm2 peptide.

    PubMed

    Dalas, E; Chalias, A; Gatos, D; Barlos, K

    2006-08-15

    The crystal growth of calcite, the most stable calcium carbonate polymorph, in the presence of the cysteine-rich Mdm2 peptide (containing 48 amino acids in the ring finger configuration), has been investigated by the constant composition technique. Crystallization took place exclusively on well-characterized calcite crystals in solutions supersaturated only with respect to this calcium carbonate salt. The kinetic results indicated a surface diffusion spiral growth mechanism. The presence of the Mdm2 peptide inhibited the crystal growth of calcite by 22-58% in the concentration range tested, through adsorption onto the active growth sites of the calcite crystal surface. The kinetic results favored a Langmuir-type adsorption model, and the value of the calculated affinity constant was k(aff)=147x10(4) dm(3)mol(-1), a(ads)=0.29. PMID:16678843

  17. 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).

  18. 17 CFR 10.4 - Business address; hours.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... legal public holidays from 8:15 a.m. to 4:45 p.m., eastern standard time or eastern daylight savings... in other matters within the scope of this part. Legal holidays include New Year's Day, Washington's..., Christmas Day, and any other legal holidays recognized by the Federal Government....

  19. 17 CFR 10.4 - Business address; hours.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... legal public holidays from 8:15 a.m. to 4:45 p.m., eastern standard time or eastern daylight savings... in other matters within the scope of this part. Legal holidays include New Year's Day, Washington's..., Christmas Day, and any other legal holidays recognized by the Federal Government....

  20. 40 CFR 10.4 - Evidence to be submitted.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... such expenses. (7) If damages for pain and suffering prior to death are claimed, a physician's detailed statement specifying the injuries suffered, duration of pain and suffering, any drugs administered for pain... pain and suffering, the claimant may be required to submit the following evidence or information: (1)...

  1. 40 CFR 10.4 - Evidence to be submitted.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... such expenses. (7) If damages for pain and suffering prior to death are claimed, a physician's detailed statement specifying the injuries suffered, duration of pain and suffering, any drugs administered for pain... pain and suffering, the claimant may be required to submit the following evidence or information: (1)...

  2. 40 CFR 10.4 - Evidence to be submitted.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... such expenses. (7) If damages for pain and suffering prior to death are claimed, a physician's detailed statement specifying the injuries suffered, duration of pain and suffering, any drugs administered for pain... pain and suffering, the claimant may be required to submit the following evidence or information: (1)...

  3. 17 CFR 10.4 - Business address; hours.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... in other matters within the scope of this part. Legal holidays include New Year's Day, Washington's Birthday, Memorial Day, Independence Day, Labor Day, Columbus Day, Veterans Day, Thanksgiving Day... Centre, 1155 21st Street NW., Washington, DC 20581. It is open each day, except Saturdays, Sundays...

  4. 32 CFR 10.4 - Policies and procedures.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-Citizens in the War Against Terrorism,” punitive measures imposed under 10 U.S.C. 898, and any other lawful... Instruction applicable to trials by military commission convened pursuant to 32 CFR part 9, and Military Order of November 13, 2001, “Detention, Treatment, and Trial of Certain Non-Citizens in the War...

  5. 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

  6. Degradation of catechol by ionizing radiation, ozone and the combined process ozone-electron-beam

    NASA Astrophysics Data System (ADS)

    Kubesch, K.; Zona, R.; Solar, S.; Gehringer, P.

    2005-03-01

    The influence of oxygen on the radiation-induced degradation of catechol (5×10 -4 mol dm -3, 55 mg dm -3) in distilled water was studied by gamma-radiolysis in the presence of air (A) and using air saturation (AS) during irradiation. Under AS conditions a complete decomposition of catechol as well as of the trihydroxybenzene products was obtained by a dose of 6 kGy, without air saturation all phenolic compounds were still present at 10 kGy. Using AS, at 12 kGy the total organic carbon (TOC) was reduced by 63%, without air saturation by 17.5%. Detoxification was only obtained in AS solutions. In the presence of the natural matrix of the local tap water no trihydroxybenzene products were formed and for total decomposition of catechol in AS solutions 9 kGy were required. The comparison of the effectiveness of an electron beam (EB), an ozone (O 3) and a combined EB/O 3 process showed, that by EB/O 3 the extent of catechol degradation corresponded to the sum of the decay with EB and with ozone, whereas for the chemical oxygen demand and TOC reduction a synergistic effect was evident.

  7. 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

  8. 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.

  9. Photophysical and theoretical investigations on fullerene/phthalocyanine supramolecular complexes.

    PubMed

    Ray, Anamika; Goswami, Dibakar; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2008-11-20

    The present paper reports the photophysical aspects of a very interesting and unique host-guest interaction between fullerene and phthalocyanines, viz., free base phthalocyanine (H2-Pc) and zinc-phthalocyanine (Zn-Pc), in toluene medium. Ground state electronic interaction between these two supramolecules has been evidenced from the observation of well-defined charge transfer (CT) absorption bands in the visible region. Vertical ionization potentials of the phthalocyanines have been determined utilizing CT transition energy. Magnitude of degrees of CT reveals that, in the ground state, 2-4% CT takes place. Binding constants (K) for the fullerene/phthalocyanine complexes were determined from the fluorescence quenching experiment. Large K values in the ranges approximately 4.7 x 10(4) to 7.3 x 10(4) and 2.3 x 10(4) to 2.5 x 10(4) dm(3) x mol(-1) were obtained for the 1:1 fullerene complexes of Zn and H 2-Pc, respectively. Values of K suggest that both H 2- and Zn-Pc could not serve as an efficient discriminators between C60 and C70. Theoretical calculations as well as (13)C NMR studies establish that the orientation of C 70 toward phthalocyanine is favored in end-on orientation, which proves that interaction between fullerenes and phthalocyanines were governed by the electrostatic mechanism rather than dispersive forces associated with pi-pi interaction.

  10. Arsenic removal by goethite and jarosite in acidic conditions and its environmental implications.

    PubMed

    Asta, María P; Cama, Jordi; Martínez, María; Giménez, Javier

    2009-11-15

    Schwertmannite (Fe(8)O(8)(OH)(5.5)(SO(4))(1.25)), jarosite (KFe(3)(SO(4))(2)(OH)(6)) and goethite (FeOOH) control natural attenuation of arsenic in acid mine drainage (AMD) impacted areas. Batch experiments were conducted to examine the sorption capacity of synthetic goethite and synthetic jarosite at highly acidic pH (1.5-2.5), at two ionic strengths (0.02-0.15 mol dm(-3), NaCl) and at sulphate concentrations in the range of 5 x 10(-3) to 2.8 x 10(-1) mol dm(-3). In the absence of competitive effects of other anions, K-jarosite presents better removal efficiency than goethite for As(V). The maximum sorption capacity is estimated to be 1.2 x 10(-4) and 7.0 x 10(-6)mol m(-2) for jarosite and goethite, respectively, under similar experimental conditions. The variation of arsenic sorbed on goethite as a function of the equilibrium arsenic concentration in solution fits a non-competitive Langmuir isotherm. In the case of K-jarosite, sorption data could not fit a Langmuir or Freundlich isotherm since sulphate-arsenate anion exchange is probably the sorption mechanism. Ionic strength and pH have little effect on the sorption capacity of goethite and jarosite in the small range of pH studied. The presence of sulphate, which is the main anion in AMD natural systems, has a negative effect on arsenic removal since sulphate competes with arsenate for surface sorption sites. Moreover, mobilization of arsenic in the transformation of schwertmannite to jarosite or goethite at pH 2-3 is proposed since the sorption capacities of goethite and K-jarosite are considerably lower than those reported for schwertmannite.

  11. 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.

  12. 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

  13. Transients and cooperative action of β-carotene, vitamin E and C in biological systems in vitro under irradiation

    NASA Astrophysics Data System (ADS)

    Getoff, Nikola; Platzer, Isabel; Winkelbauer, Cornelia

    1999-08-01

    Using N •3 species as specific electron acceptor a defined ascorbate radical: AH •↔A •-+H + (λ max=360 nm, ɛ=3400 dm 3 mol -1 cm -1) is observed. The attack of DMSO •+ on vit.E results in a vit.E • radical ( k=1×10 9 dm 3 mol -1 s -1; λ max=425 nm, ɛ=2400 dm 3 mol -1 cm -1; 2 k=4.7×10 8 dm 3 mol -1 s -1). Vit.E-acetate leads to the formation of a radical cation (vit.E-ac •+). β-carotene reacts also with DMSO •+ forming a radical cation, β-car •+ ( k=1.75×10 8 dm 3 mol -1 s -1; λ max=942 nm, ɛ=14 600 dm 3 mol -1 cm -1), which probably leads to the formation of a dimer radical cation, (β-car) •+2 ( k=2.5×10 7 dm 3 mol -1 s -1). Using E.coli bacteria (AB1157) as a model system in vitro it was found that all three vitamins are rather efficient radiation protecting agents. They can also increase the activity of cytostatica, e.g., mitomycin C (MMC), by electron transfer process. The mixture of vit.E-ac and β-car acts contradictory, but adding vit.C to it a strong cooperative enhancement of the MMC activity is observed once again. A relationship between the pulse radiolysis and the radiation biological data is found and discussed. A possible explanation of the previously reported trials concerning the role of vit.E and β-car on the increased occurence of lung and other types of cancer in smokers and drinkers is presented.

  14. The advantage of spectrophotometric measurement for size-selective complexing of Cu(II) with O₂N₂-azacrown ligands.

    PubMed

    Ghanbari, Bahram; Gholamnezhad, Parisa

    2015-03-15

    A comparative investigation of the interaction of Cu(II) with a series of 15- to 19-membered mixed-donor dibenzo-substituted macrocyclic ligands, each incorporating an O2N2-donor set, has been carried out using UV-Visible studies in methanol. Although a ring size effect has been reported for a related series of Ni(II) complexes, no such metal ion discrimination has been reported for Cu(II) in terms of its binding constants with 14- to 17-membered macrocycles. Employing Job's method of continuous variation established 1:1 stoichiometry for the interaction between Cu(II) and 1-5. From UV-Visible studies applying the Benesi-Hildebrand equation, the binding constants (K) of Cu(II) with 1-5 were determined to be Cu(II)/1=3330 (±321) dm(3) mol(-1), Cu(II)/2=33,700 (±71) dm(3) mol(-1), Cu(II)/3=7260 (±151) dm(3) mol(-1), Cu(II)/4=57,000 (±257) dm(3) mol(-1) and Cu(II)/5=13,900 (±398) dm(3) mol(-1) in methanol at 25°C, respectively. The calculated binding constants showed a saw-tooth pattern in which 4 (18-membered ring) gives the highest K value for these complexes. The thermodynamic parameters (ΔG, ΔH, and TΔS) of the respective complexes have also been determined.

  15. The effect of coadsorbent and solvent on the photovoltaic performance of 2,9,16,23-Tetrakis(7-coumarinoxy-4-methyl)-phthalocyaninatocopper-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Zhang, Fei; Wang, Shi-Rong; Li, Xiang-Gao; Xiao, Yin; Guo, Jun-Jie

    2016-03-01

    The synthesis, characterization and thermal properties of CuPc-Cou were reported and the effects of chenodeoxycholic acid (CHENO) as a coadsorbent and the solvent on the solar cell's performance were investigated. The ground state absorbance of CuPc-Cou showed the molar extinction coefficients as high as 2.90 × 104 dm3 mol-1 cm-1 in DMF and 2.74 × 104 dm3 mol-1 cm-1 in CH2Cl2. The thermal stability studies indicated that CuPc-Cou was stable up to 370 °C. Furthermore, HOMO and LUMO energies made it clear that CuPc-Cou can be used as a sensitizer for DSSC. Adding CHENO onto TiO2 nanoparticles not only reduced the adsorption of phthalocyanine sensitizers but also prevented the aggregation behavior, leading to different photovoltaic performance. The open circuit voltage of the solar cells with CHENO coadsorbent increased due to the enhanced electron lifetime in TiO2 nanoparticles coupled with the band edge shift of TiO2 to negative potentials. The optimal dye adsorption condition of the TiO2 electrode was found to be 3 × 10-4 M CuPc-Cou solution containing 6.0 mM CHENO in dichloromethane, which could contribute to improve the PCE by 69% as compared to the solar cell fabricated with TiO2 electrode sensitized by the CuPc-Cou in absence of CHENO and the optimal condition in DMF. It indicated that CuPc-Cou in DMF was easy to aggregate than in CH2Cl2 for the solvent effect.

  16. 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.

  17. International evaluation of unrecognizably uglifying human faces in late and severe secondary hyperparathyroidism in chronic kidney disease. Sagliker syndrome. A unique catastrophic entity, cytogenetic studies for chromosomal abnormalities, calcium-sensing receptor gene and GNAS1 mutations. Striking and promising missense mutations on the GNAS1 gene exons 1, 4, 10, 4.

    PubMed

    Yildiz, Ismail; Sagliker, Yahya; Demirhan, Osman; Tunc, Erdal; Inandiklioglu, Nihal; Tasdemir, Deniz; Acharya, Vidya; Zhang, Ling; Golea, Ovidia; Sabry, Alaa; Ookalkar, Dhananjay S; Capusa, Cristina; Radulescu, Dana; Garneata, Liliana; Mircescu, Gabriel; Ben Maiz, Hedi; Chen, Cheng Hsu; Prado Rome, Jorge; Benzegoutta, Mansour; Paylar, Nuray; Eyuboglu, Kamil; Karatepe, Ersin; Esenturk, Mustafa; Yavascan, Onder; Grzegorzevska, Alicza; Shilo, Valery; Mazdeh, Mitra Mahdavi; Francesco, Ramos Carillo; Gouda, Zaghloul; Adam, Siddik Momin; Emir, Idris; Ocal, Faith; Usta, Erol; Kiralp, Necati; Sagliker, Cemal; Ozkaynak, Piril Sagliker; Sagliker, Hasan Sabit; Bassuoni, Mahmoud; Sekin, Oktay

    2012-01-01

    Hypotheses explaining pathogenesis of secondary hyperparathyroidism (SH) in late and severe CKD as a unique entity called Sagliker syndrome (SS) are still unclear. This international study contains 60 patients from Turkey, India, Malaysia, China, Romania, Egypt, Tunisia, Taiwan, Mexico, Algeria, Poland, Russia, and Iran. We examined patients and first degree relatives for cytogenetic chromosomal abnormalities, calcium sensing receptor (Ca SR) genes in exons 2 and 3 abnormalities and GNAS1 genes mutations in exons 1, 4, 5, 7, 10, 13. Our syndrome could be a new syndrome in between SH, CKD, and hereditary bone dystrophies. We could not find chromosomal abnormalities in cytogenetics and on Ca SR gene exons 2 and 3. Interestingly, we did find promising missense mutations on the GNAS1 gene exons 1, 4, 10, 4. We finally thought that those catastrophic bone diseases were severe SH and its late treatments due to monetary deficiencies and iatrogenic mistreatments not started as early as possible. This was a sine qua non humanity task. Those brand new striking GNAS1 genes missense mutations have to be considered from now on for the genesis of SS. PMID:22200434

  18. Gellan gum-g-N-vinyl-2-pyrrolidone: synthesis, swelling, metal ion uptake and flocculation behavior.

    PubMed

    Verma, Shiv Kumar; Pandey, Vijay Shankar; Behari, Mithilesh Yadav Kunj

    2015-01-01

    The synthesis of graft copolymer (gellan gum-g-N-vinyl-2-pyrrolidone) is carried out in nitrogen atmosphere using potassium bromate and silver as redox system. The reaction conditions for maximum grafting have been optimized by varying the reaction variables, including the concentration of N-vinyl-2-pyrrolidone (12.0 × 10(--2) to 28 × 10(--2) mol dm(-3)), potassium bromate (6 × 10(-3) to 22 × 10(-3) mol dm(-3)), silver (2.4 × 10(-3)to 5.6 × 10(-3) mol dm(-3)), sulphuric acid (2.0 × 10(-3) to 10 × 10(-3) mol dm(-3)), gellan gum (0.6-1.4 g dm(-3)) along with time duration (60 to 180 min) and temperature (30-50 °C).Water swelling capacity, metal ion sorption and flocculation studies of synthesized graft copolymer have been performed with respect to the parent polymer. The graft copolymer has been characterized by FTIR spectroscopy and thermogravimetric analysis.

  19. Determination of organic mercury species in soils by high-performance liquid chromatography with ultraviolet detection.

    PubMed

    Hempel, M; Hintelmann, H; Wilken, R D

    1992-03-01

    Reversed-phase high-performance liquid chromatography with ultraviolet detection was optimized for the simultaneous separation and quantification of nine organic mercury compounds: methyl-, ethyl-, phenyl-, methoxyethyl-, ethoxyethyl-, benzoic and tolylmercury, mersalylic acid and nitromersol. The nine compounds were successfully separated on octadecylsilane columns (200 x 3 mm i.d.) by gradient elution with a methanol-water mixture ranging from 30 to 50% v/v. The detection limits for the various compounds are in the range 7.0-95.1 micrograms dm-3. For the extraction of five organomercurials from spiked soils, eight different extraction solutions were tested to differentiate between the total content and the available/soluble fraction of the analytes. Ammonium acetate solutions (1 mol dm-3) and water proved to be suitable agents for the estimation of the available and soluble fractions of methyl-, ethyl-, benzoic, methoxyethyl- and ethoxyethylmercury. For the determination of the total content of methyl- and benzoic mercury in soils, solutions of potassium iodide (1 mol dm-3)-ascorbic acid (0.1 mol dm-3) and oxalic acid (1 mol dm-3) provided recoveries in the ranges 53-81%. None of the solutions tested is suitable for the extraction of ethyl-, methoxyethyl- and ethoxyethylmercury.

  20. Graft [partially carboxymethylated guar gum-g-poly N-(hydroxymethyl) acrylamide] copolymer: from synthesis to applications.

    PubMed

    Pandey, Vijay Shankar; Verma, Shiv Kumar; Behari, Kunj

    2014-09-22

    Graft copolymer of N-(hydroxymethyl) acrylamide with carboxymethylated guar gum was synthesized and the reaction conditions were optimized for better yield using potassium peroxymonosulfate and thiourea as a redox initiator. The optimum reaction conditions for grafting have also been determined by studying the effect of N-(hydroxymethyl) acrylamide, hydrogen ion, peroxymonosulphate, thiourea concentration and carboxymethylated guar gum along with time and temperature. Experimental results show that maximum grafting has been obtained at 1.4 g dm(-3) concentration of carboxymethylated guar gum and 16×10(-2) mol dm(-3) concentration of N-(hydroxymethyl) acrylamide. It has been observed that grafting ratio, add on, conversion, efficiency and rate of grafting increase up to 6.0×10(-3) mol dm(-3) of hydrogen ion, 2.4×10(-3) mol dm(-3) of thiourea, 14×10(-3) mol dm(-3) of peroxymonosulphate and 35°C of temperature. Grafted copolymer has been characterized by FTIR spectroscopy and thermogravimetric analysis. Water swelling, flocculating, and metal ion uptake properties of partially carboxymethylated guar gum-g-N-(hydroxymethyl) acrylamide have been determined.

  1. Flow-injection determination of trace amounts of dopamine by chemiluminescence detection.

    PubMed

    Zhang, L; Teshima, N; Hasebe, T; Kurihara, M; Kawashima, T

    1999-10-01

    A flow-injection analysis (FIA) for the determination of dopamine has been developed. The method is based on the inhibition effect of dopamine on the iron(II)-induced chemiluminescence (CL) of 10,10'-dimethyl-9,9'-biacridinium dinitrate (lucigenin). The presence of a non-ionic surfactant, polyoxyethylene (23) lauryl ether (Brij 35), caused an increase in the inhibition effect. The present method allows the determination of dopamine over the range 1x10(-8)-2x10(-7) mol dm(-3). The relative standard deviation was 0.7% for eight determinations of 6x10(-8) mol dm(-3) dopamine. The detection limit (S/N=3) was 2x10(-9) mol dm(-3) with the sampling rate of 40 samples h(-1). The effect of other catecholamines and compounds of similar structure on the lucigenin CL reaction was studied: quinone, hydroquinone, norepinephrine, pyrocatechol and l-dopa suppressed the CL intensity.

  2. 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

  3. Single and combined supplementation of glutamine and n-3 polyunsaturated fatty acids on host tolerance and tumour response to 7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxy-camptothecin (CPT-11)/5-fluorouracil chemotherapy in rats bearing Ward colon tumour.

    PubMed

    Xue, Hongyu; Le Roy, Séverine; Sawyer, Michael B; Field, Catherine J; Dieleman, Levinus A; Baracos, Vickie E

    2009-08-01

    Prior reports suggest that during irinotecan (7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxy-camptothecin; CPT-11) chemotherapy in laboratory rats, the anti-tumour efficacy and diarrhoea toxicity could be modulated by n-3 PUFA and glutamine, respectively. We further examined how these two dietary elements, when provided individually and in combination, would affect the efficacy of a cyclical regimen of CPT-11/5-fluorouracil (5-FU), an accepted combination regimen for colorectal cancer. Prior to initiating chemotherapy, diets enriched either with glutamine (2 %, w/w total diet) or n-3 PUFA (0.88 %, w/w total diet) alone, inhibited Ward colon tumour growth (P < 0.05). These diets also completely or partially normalized the changes in peripheral leucocyte counts associated with the tumour-bearing state (e.g. neutrophil proportion/concentration and lymphocyte proportion). During chemotherapy, either glutamine- or n-3 PUFA-enriched diet enhanced tumour chemo-sensitivity, and reduced body weight loss, anorexia and muscle wasting (v. animals fed control diet, P < 0.05). Surprisingly, providing both glutamine and n-3 PUFA together did not confer a greater benefit on tumour inhibition either in the presence or absence of chemotherapy; individual benefits associated with single treatments, particularly in respect to host nutritional status (i.e. body weight, food intake and muscle weight) and immune (peripheral leucocyte counts) features were instead partially or completely lost when these two nutrients were combined. These results draw into question the common assumption that there are additive or synergistic benefits of combinations of nutrients, which are beneficial on an individual basis, and suggest that co-supplementation with glutamine and n-3 PUFA is not indicated during chemotherapy with CPT-11 and 5-FU.

  4. Recombination and spontaneous mutation at the major cluster of resistance genes in lettuce (Lactuca sativa).

    PubMed Central

    Chin, D B; Arroyo-Garcia, R; Ochoa, O E; Kesseli, R V; Lavelle, D O; Michelmore, R W

    2001-01-01

    Two sets of overlapping experiments were conducted to examine recombination and spontaneous mutation events within clusters of resistance genes in lettuce. Multiple generations were screened for recombinants using PCR-based markers flanking Dm3. The Dm3 region is not highly recombinagenic, exhibiting a recombination frequency 18-fold lower than the genome average. Recombinants were identified only rarely within the cluster of Dm3 homologs and no crossovers within genes were detected. Three populations were screened for spontaneous mutations in downy mildew resistance. Sixteen Dm mutants were identified corresponding to spontaneous mutation rates of 10(-3) to 10(-4) per generation for Dm1, Dm3, and Dm7. All mutants carried single locus, recessive mutations at the corresponding Dm locus. Eleven of the 12 Dm3 mutations were associated with large chromosome deletions. When recombination could be analyzed, deletion events were associated with exchange of flanking markers, consistent with unequal crossing over; however, although the number of Dm3 paralogs was changed, no novel chimeric genes were detected. One mutant was the result of a gene conversion event between Dm3 and a closely related homolog, generating a novel chimeric gene. In two families, spontaneous deletions were correlated with elevated levels of recombination. Therefore, the short-term evolution of the major cluster of resistance genes in lettuce involves several genetic mechanisms including unequal crossing over and gene conversion. PMID:11157000

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. Voltammetric behavior of methaqualone and its determination by single-sweep oscillopolarography.

    PubMed

    Zhang, Lijuan; Zhang, Shaofeng; Wan, Youzhi

    2003-04-10

    A well derivative reduction wave of methaqualone (MTQ) was obtained in 0.033 mol dm(-3) B-R (pH 3.76) buffer solution by single-sweep oscillopolarography. The peak potential is -1.36 V (vs. saturated calomel reference electrode, SCE). The peak current is proportional to the concentration of methaqualone over the range of 7.0 x 10(-8)-9.0 x 10(-6) mol dm(-3). The method has been successfully applied to the determination of methaqualone in tablets. The wave is believed to result from irreversible adsorption through studies of its electrochemical behavior and reaction mechanism.

  11. Reaction of diethyl maleate and diethyl fumarate with hydrated electrons and hydroxyl radicals

    NASA Astrophysics Data System (ADS)

    Bíró, Á.; Wojnárovits, L.

    1996-03-01

    In dilute aqueous solution diethyl maleate (DEM) and diethyl fumarate (DEF) scavenge hydrated electrons with a rate constant of 2.2·10 10 mol -1 dm 3 s -1. DEM - reversibly protonates with pK a = 5.2. The pK a of DEF - is below 4. The electron adducts decay in second order reactions. The OH radicals add to the double bonds with 5.9·10 9 mol -1 dm 3 s -1. In the reaction α-carboxyalkyl radicals are produced. In disproportionation of radicals oxalacetic acid ethylester forms that in alkaline solution leads to strong permanent absorbency in the UV.

  12. 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.

  13. Interaction of nickel with 4-(2'-benzothiazolylazo) salicylic acid (BTAS) and simultaneous first-derivative spectrophotometric determination of nickel(II) and iron(III)

    NASA Astrophysics Data System (ADS)

    Hashem, E. Y.; Abu-Bakr, M. S.; Hussain, S. M.

    2003-03-01

    The solution properties of nickel complex with 4-(2'-benzo-thiazolylazo) salicylic acid (BTAS) have been studied by zero-order absorption spectrophotometry in 40% (v/v) ethanol at 20 °C and an ionic strength of 0.1 mol dm -3 (KNO 3). The equilibria that exist in solution were established and the basic characteristics of complexes formed were determined. A new direct spectrophotometric method for the determination of trace amounts of the nickel is proposed based on the formation of the Ni (BTAS) complex at pH 7.0. The absorption maximum, molar absorbtivity, and Sandell's sensitivity of 1:1 (M:L) complex are 525 nm, 0.6×10 4 l mol -1 cm -1 and 2.824×10 -9 μg cm -2, respectively. The use of first-derivative spectrophotometry eliminates the interference of iron and enables the simultaneous determination of nickel and iron using BTAS. Quantitative determination of Ni(II) and Fe(III) is possible in the range (0.59-7.08) and (2.1-8.4) μg ml -1, respectively with a relative standard deviation of 0.5%. The proposed method has been successfully applied to the simultaneous spectrophotometric determination of nickel and iron in steel alloys and aluminum alloys.

  14. A spectrophotometric study of the formation and deprotonation of thioarsenite species in aqueous solution at 22 °C

    NASA Astrophysics Data System (ADS)

    Zakaznova-Herzog, Valentina P.; Seward, Terry M.

    2012-04-01

    The ionization constants of thioarsenous acid have been determined at 22 °C by measuring the ultraviolet and visible spectra of thioarsenite species in dilute, aqueous sulfide solutions having S/As = 4.18, As = 1.1 × 10-4 mol/dm3 and pH ≈ 6-10.4. No oxidized species such as arsenate, thioarsenate or polysulfides were detected in the experimental solutions. The equilibrium constants for the thioarsenous acid ionization reactions were obtained from a principal component analysis treatment of the spectra and are as follows: H3AsS3=H+H2AsS3- for which pKa1=3.77 (±0.15) H2-AsS32-=H+H2AsS3- for which pKa2=6.53 (±0.08) HAsS32-=H+AsS33- for which pKa3=9.29 (±0.08) The pKa’s for the oxythioarsenous ionization reactions have also been estimated by analogy with those for the end member arsenous and thioarsenous acids. The data emphasize the important role of the simple arsenic(III) thioanions in defining the transport and redox chemistry of arsenic in sulfide-containing natural waters.

  15. Cytogenetic damage in shallot ( Allium cepa) root meristems induced by oil industry "high-density brines".

    PubMed

    Vidaković-Cifrek, Z; Pavlica, M; Regula, I; Papes, D

    2002-10-01

    Saturated water solutions of calcium chloride, calcium bromide (densities 1.30 kg x dm(-3) and 1.61 kg x dm(-3), respectively) and their 1:1 mixture have been commonly used as oil industry "high-density brines." In our experiment they were added to tap water in amounts appropriate to achieve concentrations of 0.025, 0.05, 0.075, and 0.1 mol x dm(-3) to study their cytotoxic effect on the root tip cells of shallot ( Allium cepa L. var. ascalonicum). All tested solutions in concentrations of 0.075 and 0.1 mol x dm(-3) caused significant inhibition of shallot root growth. CaBr (2) showed this effect in concentration 0.05 mol x dm(-3). The investigated solutions in all concentrations applied decreased mitotic activity in root tip cells. The most of mitotic abnormalities were the consequence of spindle failure and chromosome stickiness. Furthermore, the cell microtubules were investigated by indirect immunofluorescence to confirm that most abnormalities observed were the consequence of spindle failure. The present study, as well as previously done Lemna tests and Chlorella tests showed that investigated samples have certain effects on plants, so constant control of their presence in the environment is needed.

  16. Rate constant for reaction of vitamin C with protein radicals in γ-irradiated aqueous albumin solution at 295 K

    NASA Astrophysics Data System (ADS)

    Miyazaki, Tetsuo; Yoshimura, Toru; Mita, Kazuya; Suzuki, Keiji; Watanabe, Masami

    1995-02-01

    When an aqueous solution of albumin (0.1 kg dm -3) is irradiated by γ-rays at 295 K, albumin radicals with a long lifetime are observed by ESR. The reaction of vitamin C with the albumin radicals has been studied at 295 K in the albumin solution, which is considered as a model of cells. The rate constant for the reaction of vitamin C with the albumin radicals was measured as 0.014 dm 3 mol -1 s -1, which is much smaller than the reported rate constants (10 6-10 10 dm 3 mol -1 s -1) for the reaction of vitamin C with radicals in a dilute aqueous solution. The small rate constant for the reaction of vitamin C is ascribed to the reaction in polymer coils in the albumin solution, since vitamin C and albumin radicals diffuse very slowly in the coils.

  17. Influence of the energy of charge transfer on non-covalent interactions between fullerenes and a designed bisporphyrin.

    PubMed

    Pal, Debabrata; Ray, Anamika; Bhattacharya, Sumanta

    2012-09-01

    The present paper reports the spectroscopic and theoretical investigations on the formation of supramolecular complexes of a designed bisporphyrin (1) with C(60) and C(70) in toluene. Absorption spectrophotometric studies establish appreciable amount of ground state electronic interaction between fullerenes and 1. The interaction is facilitated through charge transfer (CT) transition as evidenced from well defined CT absorption bands in the visible region of the electronic spectra. In our present case, the CT interaction may be claimed as one of the rare findings, especially on account of interaction between fullerenes and bisporphyrin in a non-polar solvent. Other than fullerenes C(60) and C(70), various other electron acceptors, viz., 2,3-dichloro-5,6-dicyano-p-benzoquinone, tetracyanoethylene, o-chloranil and p-chloranil form CT complexes with 1. Utilizing the CT transition energies for various electron donor-acceptor complexes of 1, vertical ionization potential (I(D)(v)) of 1 is determined to be 6.37 eV in solution. Estimation of degrees of CT, oscillator and transition dipole strengths evoke that the fullerene-1 non-covalent complexes are of neutral character in ground state. Higher magnitude of electronic coupling elements for the C(70)-1 complex compared to C(60)-1 complex indicates strong binding between C(70) and 1. Steady state fluorescence studies elicit efficient quenching of the fluorescence of 1 in presence of fullerenes. Both UV-Vis and steady state fluorescence measurements reveal large value of binding constant (K) for C(70)-1 system (∼6.94 × 10(4)dm(3)mol(-1)) than that of C(60)-1 system (K∼2.1 × 10(4)dm(3)mol(-1)). Time resolved emission studies establish charge-separated state for the fullerene-1 systems. Transient absorption measurements in the visible region establish the formation of 1(+) and fullerene(-) in toluene medium. Molecular mechanics calculations employing force field method in vacuo evoke the single projection structures of

  18. Alkali doped poly (2,5-benzimidazole) membrane for alkaline water electrolysis: Characterization and performance

    NASA Astrophysics Data System (ADS)

    Diaz, Liliana A.; Hnát, Jaromír; Heredia, Nayra; Bruno, Mariano M.; Viva, Federico A.; Paidar, Martin; Corti, Horacio R.; Bouzek, Karel; Abuin, Graciela C.

    2016-04-01

    The properties and performance of linear and cross-linked KOH doped ABPBI membranes as electrolyte/separator for zero gap alkaline water electrolysis cells are evaluated and compared with a commercial Zirfon® diaphragm. Stability in alkaline environment, swelling, thermal properties, water sorption, KOH uptake and conductivity of linear (L-ABPBI) and cross-linked (C-ABPBI) membranes doped with different concentrations of KOH are analyzed. Linear membranes show stability up to 3.0 mol·dm-3 KOH doping, while cross-linked membranes are stable up to 4.2 mol·dm-3 KOH doping. Both kinds of membranes exhibit good thermal stability and reasonable specific ionic conductivity at 22 °C in the range between 7 and 25 mS·cm-1, being slightly higher the conductivity of C-ABPBI membranes than that of L-ABPBI ones. In short-term electrolysis tests both L-ABPBI and C-ABPBI membranes show better performance than Zirfon diaphragm in the range from 50 to 70 °C. A current density of 335 mA·cm-2 at a cell voltage of 2.0 V is attained with C-ABPBI membranes doped in 3 mol·dm-3 KOH at 70 °C, a performance comparable with that of commercial units operating at temperatures ca. 80 °C and 30 wt% KOH (6.7 mol·dm-3) as electrolyte.

  19. Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene

    NASA Astrophysics Data System (ADS)

    Halder, Amal; Bhattacharya, Sumanta

    2012-12-01

    The present paper describes the spectroscopic and theoretical insights on non-covalent interaction of a calix[4]arene molecule, namely, 4-iso-propyl-calix[4]arene (1) with chromophore appended fullerenes, namely, tert-butyl-(1,2-methanofullerene)-61-carboxylate (2) and [6,6]-phenyl-C71- butyric acid methyl ester (3) in solvents having varying polarity, viz., toluene and benzonitrile. Absorption spectrophotometric studies reveal appreciable ground state interaction between fullerenes and 1. The most fascinating feature of the present study is that 1 binds very effectively with both 2 and 3 as obtained from binding constant (K) data of such complexes; i.e., K2-1 and K3-1 exhibit value of 4.53 × 105 dm3 mol-1 (7.95 × 105 dm3 mol-1) and 13.35 × 105 dm3 mol-1 (27.62 × 105 dm3 mol-1) in toluene (benzonitrile), respectively. The effect of solvent over the complexation between fullerenes and 1 is clearly observed from the trend in the K values. Estimation of solvent reorganization energy (RS) evokes that both 2-1 and 3-1 complexes are stabilized more in toluene compared to benzonitrile. Molecular mechanics force field (MMMF) calculations in vacuo evoke geometrical structures of the 2-1 and 3-1 complexes and reveal interesting feature regarding binding pattern of fullerenes toward 1 in terms of heat of formation value of the respective complexes.

  20. Absorption spectrophotometric, fluorescence and quantum chemical investigations on non-covalent interaction between PC₇₀BM and designed diporphyrin in solution.

    PubMed

    Ray, Anamika; Bauri, Ajoy; Bhattacharya, Sumanta

    2015-01-01

    Present work reports the photophysical insights on supramolecular interaction of a C₇₀ derivative, namely, [6,6]-phenyl C₇₁ butyric acid methyl ester (PC₇₀BM), with two designed diporphyrin molecules having dithiophene (1) and carbazole (2) spacer in toluene and benzonitrile. Both absorption spectrophotometric and steady state fluorescence investigations reveal efficient complexation of PC₇₀BM with 1 and 2 in both toluene and benzonitrile. The magnitude of average value of binding constant, viz., Kav, for the complexes of PC₇₀BM with 1 and 2 in toluene (benzonitrile) are estimated to be 2.185 × 10(3)dm(3)mol(-1) (3.215 × 10(3)dm(3)mol(-1)) and 10.180 × 10(3)dm(3)mol(-1) (25.405 × 10(3)dm(3)mol(-1)), respectively. Selectivity in binding for the complexation process of PC₇₀BM with 1 and 2 is estimated to be ∼4.6 and ∼7.90 as observed in toluene and benzonitrile, respectively. The complexation between PC₇₀BM and diporphyrin is well accounted by a theoretical model which takes into account the electronic subsystems of both acceptor and donor. Ab initio calculations in vacuo establish that size selective orientation pattern of PC₇₀BM towards the cavity of diporphyrin dictates the magnitude of binding and electronic structure of the PC₇₀BM/diporphyrin complexes. PMID:25138385

  1. Determination of oxcarbazepine by Square Wave Adsorptive Stripping Voltammetry in pharmaceutical preparations.

    PubMed

    Calvo, M Encarnación Burgoa; Renedo, Olga Domínguez; Martínez, M Julia Arcos

    2007-02-19

    A procedure for the determination of oxcarbazepine (OXC) by Square Wave Adsorptive Stripping Voltammetry (SWAdSV) has been optimized. Selection of the experimental parameters was made using experimental design methodology. The detection limit was 1.74 x 10(-7) mol dm(-3). This method was used to determine oxcarbazepine in pharmaceutical preparations.

  2. Rate coefficients of hydroxyl radical reactions with pesticide molecules and related compounds: A review

    NASA Astrophysics Data System (ADS)

    Wojnárovits, László; Takács, Erzsébet

    2014-03-01

    Rate coefficients published in the literature on hydroxyl radical reactions with pesticides and related compounds are discussed together with the experimental methods and the basic reaction mechanisms. Recommendations are made for the most probable values. Most of the molecules whose rate coefficients are discussed have aromatic ring: their rate coefficients are in the range of 2×109-1×1010 mol-1 dm3 s-1. The rate coefficients show some variation with the electron withdrawing-donating nature of the substituent on the ring. The rate coefficients for triazine pesticides (simazine, atrazine, prometon) are all around 2.5×109 mol-1 dm3 s-1. The values do not show variation with the substituent on the s-triazine ring. The rate coefficients for the non-aromatic molecules which have C=C double bonds or several C-H bonds may also be above 1×109 mol-1 dm3 s-1. However, the values for molecules without C=C double bonds or several C-H bonds are in the 1×107-1×109 mol-1 dm3 s-1 range.

  3. Malonic acid concentration as a control parameter in the kinetic analysis of the Belousov-Zhabotinsky reaction under batch conditions.

    PubMed

    Blagojević, Slavica M; Anić, Slobodan R; Cupić, Zeljko D; Pejić, Natasa D; Kolar-Anić, Ljiljana Z

    2008-11-28

    The influence of the initial malonic acid concentration [MA]0 (8.00 x 10(-3) < or = [MA]0 < or = 4.30 x 10(-2) mol dm(-3)) in the presence of bromate (6.20 x 10(-2) mol dm(-3)), bromide (1.50 x 10(-5) mol dm(-3)), sulfuric acid (1.00 mol dm(-3)) and cerium sulfate (2.50 x 10(-3) mol dm(-3)) on the dynamics and the kinetics of the Belousov-Zhabotinsky (BZ) reactions was examined under batch conditions at 30.0 degrees C. The kinetics of the BZ reaction was analyzed by the earlier proposed method convenient for the examinations of the oscillatory reactions. In the defined region of parameters where oscillograms with only large-amplitude relaxation oscillations appeared, the pseudo-first order of the overall malonic acid decomposition with a corresponding rate constant of 2.14 x 10(-2) min(-1) was established. The numerical results on the dynamics and kinetics of the BZ reaction, carried out by the known skeleton model including the Br2O species, were in good agreement with the experimental ones. The already found saddle node infinite period (SNIPER) bifurcation point in transition from a stable quasi-steady state to periodic orbits and vice versa is confirmed by both experimental and numerical investigations of the system under consideration. Namely, the large-amplitude relaxation oscillations with increasing periods between oscillations in approaching the bifurcation points at the beginning and the end of the oscillatory domain, together with excitability of the stable quasi-steady states in their vicinity are obtained.

  4. Energy levels in Ag-like (4d{sup 10}4f, 4d{sup 10}5l (l = 0-3)), Pd-like (4d{sup 9}4f [J = 1], 4d{sup 9}5p [J = 1], 4d{sup 9}5f [J = 1]), and Rh-like (4d{sup 9} [J = 5/2, 3/2]) ions with Z {<=} 86

    SciTech Connect

    Ivanova, E.P.

    2009-11-15

    Relativistic perturbation theory with a model potential is used for the calculation of energy levels of the states 4f{sub 5/2}, 4f{sub 7/2}, 5s{sub 1/2}, 5p{sub 1/2}, 5p{sub 3/2}, 5d{sub 3/2}, 5d{sub 5/2}, 5f{sub 5/2}, and 5f{sub 7/2} above the 1s{sup 2}2s{sup 2}2p{sup 6}3s{sup 2}3p{sup 6}3d{sup 10}4s{sup 2}4p{sup 6}4d{sup 10} core, with one vacancy 4d{sub 5/2}{sup 9}, 4d{sub 7/2}{sup 9} in the same core, in the silver and rhodium isoelectronic sequences with the maximum nuclear charge Z = 86. The method of extrapolation of the model potential parameter is applied to calculate one-electron and one-vacancy wavefunctions. The wavefunctions of Ag- and Rh-like ions were used to calculate the energies of resonance transitions to the ground state {sup 1}S{sub 0} in Pd-like ions. Good agreement between the theoretical and the experimental energies of the resonance transitions in Pd-like ions indicates the reliability of the results obtained.

  5. The Examination of Afyonkarahisar's Geothermal System Corrosion

    NASA Astrophysics Data System (ADS)

    Buyuksagis, A.; Erol, S.

    2013-02-01

    Corrosion and scaling of metal surfaces are the major problems caused by geothermal fluids when metallic structures are used. This article describes a study of corrosion and scaling problems in the Afyonkarahisar Geothermal Heating System (AFJET) in Afyonkarahisar, Turkey. Water analysis, XRD, SEM, EDX, IC, ICP-OES analyses, and electrochemical methods were used in this study. Pentasodium triphosphate (Na5P3O10), maleic anhydride (C4H2O3), and 1,3-benzendisulfonic acid disodium salt (C6H4Na2O6S2) were used as corrosion inhibitors. Tests were carried out using geothermal water from AF11 well. The experimental temperatures were chosen as 298, 333, and 358 K. Inhibitor concentrations were chosen as 1 × 10-1, 1 × 10-2, 1 × 10-3, and 1 × 10-4 mol/dm3. Moreover, mixed inhibitor solutions were prepared using the inhibitor concentrations that showed the best inhibition. The first mixed inhibitor solution showed 96% inhibition. The second mixed inhibitor solution showed 90% inhibition. The tested inhibitors act as anodic inhibitors. XRD analysis shows that there is CaCO3 aragonite scaling in the system. Increasing TDS, alkalinity, and hardness all promote scale formation. The photomicrographs from SEM-EDX and the metallographic microscope show that the tested inhibitors form a protective film on the surface. IC and ICP-OES analyses show that the concentration of Ca2+ is very high, which supports scale formation.

  6. A mixture of triethylphosphate and ethylene carbonate as a safe additive for ionic liquid-based electrolytes of lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Lalia, Boor Singh; Yoshimoto, Nobuko; Egashira, Minato; Morita, Masayuki

    A binary mixture of triethylphosphate (TEP) and ethylene carbonate (EC) has been examined as a new non-flammable additive for ionic liquid-based electrolytes for lithium-ion batteries. The optimized electrolyte composition consists of 0.6 mol dm -3 (=M) LiTFSI in PP13TFSI mixed with TEP and EC in volume ratio of 80:10:10, where TFSI and PP13 denote bis(trifluoromethanesulfonyl)imide and N-methyl- N-propylpiperidinium, respectively. The ionic conductivity of PP13TFSI dissolving 0.4 M LiTFSI was improved from 8.2 × 10 -4 S cm -1 to 3.5 × 10 -3 S cm -1 (at 20 °C) with the addition of TEP and EC. The electrochemical behavior of 0.4 M LiTFSI/PP13TFSI with and without TEP and EC was studied by cyclic voltammetry, which showed no deteriorating effect by the addition of TEP and EC on the electrochemical window of PP13TFSI. The flammability of the electrolyte was tested by a direct flame test. The proposed ionic liquid-based electrolyte revealed significant improvements in the electrochemical charge-discharge characteristics for both graphite negative and LiMn 2O 4 positive electrodes.

  7. Synthesis, crystal structure and third-order non-linear optical properties of a two-dimensional coordination network [Cd(AcO)2(L)2(H2O)

    NASA Astrophysics Data System (ADS)

    Zhang, Zhao-Xia; Pan, Wei-Cheng; Hong, Peng-Zhi; Li, Ke-Chang; Li, Yong

    2015-02-01

    A novel two-dimensional (2-D) Cd(II) coordination network [Cd(AcO)2(L)2(H2O)] 1 (AcO = acetate, L = 4-(1,2,4-triazol-1-yl) benzoic acid ethyl ester) has been synthesized by low-temperature solid-state reaction and characterized by single-crystal X-ray diffraction, elemental analyses, IR spectra and UV-visible spectra. The molecules of the complex are interconnected into layers by O-H⋯O and C-H⋯O hydrogen bonds in which participate AcO-, L and H2O ligands. The intermolecular hydrogen-bonds interactions are the most significant factors controlling the novel supramolecular sheet fashion packing of the title compound in the crystal state. The third-order non-linear optical (NLO) properties of the title compound 1 were also investigated and they exhibit the reverse saturable absorption and self-defocusing performance with modulus of the hyperpolarizability (γ) 2.30 × 10-30 esu for 1 in a 2.15 × 10-4 mol dm-3 DMF solution.

  8. Determination of trace amounts of phosphate in water after preconcentration using a thermally reversible polymer.

    PubMed

    Matsubara, C; Izumi, S; Takamura, K; Yoshioka, H; Mori, Y

    1993-05-01

    A method for concentrating and determining phosphate in natural waters, using poly(N-isopropylacrylamide) (PNIPAAm); a thermally reversible polymer, is described. Poly(N-isopropylacrylamide) is soluble in water below 31 degrees C but shrinks abruptly on heating above 31 degrees C, becoming insoluble. With phase separation of PNIPAAm from aqueous solution at 45 degrees C, a molybdophosphate-Malachite Green aggregate (P-Mo-MG), formed by reaction of a Mo-MG reagent, obtained by mixing ammonium molybdate and Malachite Green, was incorporated in PNIPAAm and the resulting solid stuck to the walls of the reaction vessel. After discarding the supernatant solution by decantation, the P-Mo-MG aggregate was dissolved in a small volume of methylcellosolve together with PNIPAAm. The absorbance (lambda max = 627 nm) was proportional to the concentration of phosphate with an apparent molar absorptivity of 2.6 x 10(4) m2 mol-1. This method makes possible the rapid determination of trace amounts of phosphate in water using simple apparatus. The detection limit was 2 nmol dm-3 of phosphate. The method was successfully applied to the determination of phosphate in natural water samples such as tap water, mineral water and rain water.

  9. Cysteine as a green corrosion inhibitor for Cu37Zn brass in neutral and weakly alkaline sulphate solutions.

    PubMed

    Radovanović, Milan B; Petrović, Marija B; Simonović, Ana T; Milić, Snežana M; Antonijević, Milan M

    2013-07-01

    The aim of this study was to investigate electrochemical properties of brass in neutral and weakly alkaline solutions in the presence of cysteine as a nontoxic and ecological corrosion inhibitor. Potentiodynamic measurements, open circuit potential measurements, as well as chronoamperometric measurements were the methods used during investigation of the inhibitory effect of cysteine on the corrosion behaviour of brass. Potentiodynamic measurements showed that cysteine behaves as a mixed-type inhibitor in the investigated media. Based on polarization curves for brass in a weakly alkaline solution of sodium sulphate at varying cysteine concentrations, an interaction occurs between Cu(+) ions and the inhibitor, resulting in the formation of a protective complex on the electrode surface. The results of chronoamperometric measurements confirm the results obtained by potentiodynamic measurements. Optical microphotography of the brass surface also confirms the formation of a protective film in the presence of a 1 × 10(-4) mol/dm(3) cysteine. Adsorption of cysteine on the brass surface proceeds according to the Langmuir adsorption isotherm.

  10. Adsorption mechanisms of RNA mononucleotides on silver nanoparticles

    NASA Astrophysics Data System (ADS)

    Miljanić, Snežana; Dijanošić, Adriana; Matić, Ivona

    2015-02-01

    Surface-enhanced Raman scattering (SERS) of four RNA mononucleotides (AMP, GMP, CMP and UMP) has been studied on the citrate-reduced silver colloid aggregated with sodium sulfate. Concentration dependent spectra in the range of 1 × 10-7-1 × 10-4 mol dm-3 were obtained, assigned and interpreted according to the surface selection rules. For purine mononucleotides, AMP and GMP, adsorption onto the silver nanoparticles through the six-membered ring of the nitrogenous base was suggested. Concentration dependent splitting of the ring breathing band in the spectra of AMP indicated coexistence of two species on the silver surface, which differed in contribution of the adenine N1 atom and the exocyclic NH2 group in binding. Unlike the AMP spectra, the spectra of GMP implied only one mode of adsorption of the molecules onto the silver nanoparticles, taking place through the guanine N1H and Cdbnd O group. Weak SERS spectra of pyrimidine mononucleotides, CMP and UMP, pointed to involvement of carbonyl oxygen in adsorption process, whereby the molecules adopted the position on the nanoparticles with ribose close to the metal surface. Intense bands in the low wavenumber region, associated with stretching of the formed Agsbnd N and/or Agsbnd O bonds, supported chemical binding of the RNA mononucleotides with the silver surface.

  11. Evaluation of the residual liquid junction potential contribution to the uncertainty in pH measurement: a case study on low ionic strength natural waters.

    PubMed

    Kadis, Rouvim; Leito, Ivo

    2010-04-01

    The residual liquid junction potential (RLJP) needs to be accounted for in pH uncertainty estimation. Attempts to do this and the currently available methods for evaluating the RLJP are critically discussed and their weak sides are pointed out. In this work an empirical approach to the problem is proposed. It is based on the use of the RLJP bias estimated on a variety of measurement conditions for a specific class of analytical objects essentially differing in ionic strength from the pH calibration buffers. The data from five independent studies, including interlaboratory comparisons, on pH measurement in low ionic strength waters were used to find the overall bias observed in the 10(-4) mol dm(-3) strong acid solution. The procedure includes quantifying the uncertainty of bias values from separate studies by combination of the relevant uncertainty components and testing the consistency of the data. The weighted mean bias in pH was found to be 0.043+/-0.007 (k=2). With this estimate, the pH measurement uncertainties calculated according to the previously suggested procedure (I. Leito, L. Strauss, E. Koort, V. Pihl, Accredit. Qual. Assur. 7 (2002) 242-249.) can be enlarged to take the uncorrected bias into account. The resulting uncertainties on the level of 0.10-0.14 (k=2) are obtained in this way for pH measurement in water and poorly buffered aqueous solutions in the range of pH 7.5-3.5.

  12. Response of Smooth Bronchial Musculature in Bronchoconstrictor Substances in Newborn with Lung Atelectasis at the Respiratory Distress Syndrome (RDS)

    PubMed Central

    Mustafa, Lirim; Islami, Pëllumb; Shabani, Nora; Jashanica, Adelina; Islami, Hilmi

    2014-01-01

    ABSTRACT Objective: Role of the atelectasis (hypoxia) in the respiratory system of the live and exited newborn (250 up to 3000 g. of body weight), which has died due to different causes was studied in this work. Methods: Response of tracheal rings to dopamine, serotonine and ethanol in the different molar concentrations (dopamine: 0,05 mg/ml, 0,5 mg/ml, 5 mg/ml; serotonine (5-HT): 10-4, 10-3, 10-2, 10-1 mol/dm3; ethanol: 0,2 ml, 0,5 ml, 1,0 ml; 96%) was followed up. Study of the smooth tracheal musculature tone (STM) was elaborated in 16 tracheal preparations taken following the newborn death due to different causes. Results: Based on functional researches of tracheal isolated preparations, it was ascertained as follows: atelectasis (cases born with lung hypoxia) has changed the response of STM to dopamine, serotonine and ethanol in a significant manner (p<0,01) in comparison to cases of controlling group, which has died due to lung inflammatory processes (e.g. pneumonia, bronchopneumonia, cerebral hemorrhage), which have also caused significant response (p<0,05). Conclusion: Results suggest that exited cases from lung atelectasis and cases of controlling group reacts to above mentioned substances by causing significant constrictor action of tracheobronchial system. PMID:24783902

  13. A possible path for mercury in biological systems: the oxidation of metallic mercury by molecular oxygen in aqueous solutions.

    PubMed

    de Magalhães, M E; Tubino, M

    1995-09-29

    Metallic mercury has been assumed by several authors as not very reactive and, as a consequence, with little or no toxicity. The toxicity of this element is usually ascribed to alkyl-mercury ions considered to be formed by some microorganisms. In this work, we describe experiments that clearly show that metallic mercury can be easily oxidized by molecular oxygen in aqueous solution in the presence of species such as chloride, which complex Hg(II). The experiments were carried out using metallic mercury in NaCl aqueous solution under 'open air' (temperature and agitation rate maintained constant) and under more controlled conditions (CO2 rate bubbling, i.e. pH = 4.2; air rate bubbling, i.e., O2 constant concentration, temperature, agitation rate). The reactions were monitored spectrophotometricaly at 230 nm (HgCl2-(4)). Significative values of the concentration of Hg(II) in the form of HgCl2-(4) were soon attained in those solutions. For example, in 'open air' conditions, at 25 degrees C and [NaCl] = 30 g/l (0.51 mol/dm3), the maximal concentration of 13 ppm (6.44 x 10(-5) mol/dm3) of Hg(II) in the form of HgCl2-(4) was reached in 120 min; for [NaCl] = 5 g/l at 25 degrees C, (0.085 mol/dm3) the maximal concentration of 0.3 ppm (1.53 x 10(-6) mol/dm3) of Hg(II) in the form of HgCl2-(4) was reached in 10 min. The rate constants, kobs, of the oxidation of the metallic mercury under the studied conditions are pseudo zero-order at 25 degrees C, and under more controlled conditions have ranged from 1.0 x 10(-7) mol/min ([NaCl] = 5 g/l identical to 0.085 mol/dm3) to 20.0 x 10(-7) mol/min ([NaCl] = 300 g/l identical to 5.12 mol/dm3). The rate constant increases with temperature, up to 25 degrees C, from where kobs remains constant up to 40 degrees C. From the analysis of the experimental results it was possible to propose a mechanism of oxidation of metallic mercury by O2 in aqueous solution containing NaCl. This oxidation is proposed as a possible route for the

  14. Modeling Interacting Galaxies or how to perform 10^4 simulations in a minute?

    NASA Astrophysics Data System (ADS)

    Harfst, Stefan; Theis, Christian

    Genetic algorithms (GAs) are powerful tools for optimization and search problems. E.g. they can be applied for investigating the extended parameter space of interacting galaxies (Theis, 1999). Their general idea is to mimic natural evolution: A population of individuals represented by chromosomes which correspond to single points in parameter space (i.e. single N-body simulations) is evolved according to the principle of ``survival of the fittest''. The fitness is calculated by a comparison of observed intensities with the numerical model. New individuals are created by ``sexual reproduction'' whereas the probability for an individual to become a parent increases with its fitness. After two individuals are chosen as parents cross-over and mutation operators are applied to their chromosomes. This breeding is repeated until a sufficient fit is achieved. A typical fit consisting of 100 generations and a population with 100 members (10000 models) takes about 3 CPU-hours on a Pentium-II processor. In order to study more extended parameter spaces, as in the case of groups of galaxies, a considerably larger population is desired. A substantial gain in performance can be achieved by a parallel implementation of a GA. Even for the simplest approach where only the evaluation of fitness is done in parallel one can expect a speedup up to two orders of magnitude. An additional speedup might be achieved by a more sophisticated GA method, the so called ``island model'': In this case the population is divided into subpopulations that evolve isolated from each other most of the time and exchange individuals only occasionally, by this simulating migration.

  15. 22 CFR 19.10-4 - Death or divorce of a spouse and remarriage after retirement.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... spouse is dissolved by divorce or by death of the spouse, the retiree's annuity shall be recomputed, if necessary, as of the first of the month following the death or divorce. If the marriage was dissolved by death, the annuity shall be recomputed and paid at its full amount. If the marriage is dissolved...

  16. 22 CFR 19.10-4 - Death or divorce of a spouse and remarriage after retirement.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Death or divorce of a spouse and remarriage...-4 Death or divorce of a spouse and remarriage after retirement. (a) If the marriage of an annuitant... spouse is dissolved by divorce or by death of the spouse, the retiree's annuity shall be recomputed,...

  17. 22 CFR 19.10-4 - Death or divorce of a spouse and remarriage after retirement.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 22 Foreign Relations 1 2012-04-01 2012-04-01 false Death or divorce of a spouse and remarriage...-4 Death or divorce of a spouse and remarriage after retirement. (a) If the marriage of an annuitant... spouse is dissolved by divorce or by death of the spouse, the retiree's annuity shall be recomputed,...

  18. 31 CFR 10.4 - Eligibility for enrollment as enrolled agent or enrolled retirement plan agent.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... may grant enrollment as an enrolled agent to an applicant who demonstrates special competence in tax... competence in qualified retirement plan matters by written examination administered by, or administered under... experience and training of the applicant as may be relevant. (2) An appropriate office of the...

  19. 25 CFR 10.4 - What happens if the policies and standards are not followed?

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... not followed? The risk for human and civil rights violations due to lack of common standards will... funding from potential resource sharing agreements with other law enforcement agencies may be...

  20. 22 CFR 19.10-4 - Death or divorce of a spouse and remarriage after retirement.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ...-4 Death or divorce of a spouse and remarriage after retirement. (a) If the marriage of an annuitant... necessary, as of the first of the month following the death or divorce. If the marriage was dissolved by death, the annuity shall be recomputed and paid at its full amount. If the marriage is dissolved...

  1. 22 CFR 19.10-4 - Death or divorce of a spouse and remarriage after retirement.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ...-4 Death or divorce of a spouse and remarriage after retirement. (a) If the marriage of an annuitant... necessary, as of the first of the month following the death or divorce. If the marriage was dissolved by death, the annuity shall be recomputed and paid at its full amount. If the marriage is dissolved...

  2. Financial services FY 1996 site support program plan, WBS 6.10.4. Revision 1

    SciTech Connect

    Schafer, D.D.

    1995-09-01

    This program plan outlines the financial services to be provided to the Hanford reservation by the Westinghouse Hanford Company. The topics of the plan include the Hanford strategic plan, program mission, program strategy, technical requirements baseline, schedule baseline, cost baseline, performance measures, technical objectives, program performance and program funding required.

  3. Detail design of a 10.4-m stretched-membrane dish. Phase 2, Final report

    SciTech Connect

    Not Available

    1994-01-01

    This report describes efforts conducted under Tasks 3 and 4 of the second phase of the project to develop a single-element stretched-membrane dish concept to reduce the cost of a high-performance concentrating solar collector. We completed the detailed design for such a collector suitable to drive a 25-kWe Stirling motor generator. The design includes the collectors, optical element, the drive, and support systems. The aperture of the optical element was sized to provide the required energy to the engine based on test data and analytical models of the concentrator receiver, and engine. The design of the optical element was improved based on experience gained from the design, fabrication, and testing of several prototypes.

  4. Equilibrium studies of copper ion adsorption onto palm kernel fibre.

    PubMed

    Ofomaja, Augustine E

    2010-07-01

    The equilibrium sorption of copper ions from aqueous solution using a new adsorbent, palm kernel fibre, has been studied. Palm kernel fibre is obtained in large amounts as a waste product of palm oil production. Batch equilibrium studies were carried out and system variables such as solution pH, sorbent dose, and sorption temperature were varied. The equilibrium sorption data was then analyzed using the Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin isotherms. The fit of these isotherm models to the equilibrium sorption data was determined, using the linear coefficient of determination, r(2), and the non-linear Chi-square, chi(2) error analysis. The results revealed that sorption was pH dependent and increased with increasing solution pH above the pH(PZC) of the palm kernel fibre with an optimum dose of 10g/dm(3). The equilibrium data were found to fit the Langmuir isotherm model best, with a monolayer capacity of 3.17 x 10(-4)mol/g at 339K. The sorption equilibrium constant, K(a), increased with increasing temperature, indicating that bond strength between sorbate and sorbent increased with temperature and sorption was endothermic. This was confirmed by the increase in the values of the Temkin isotherm constant, B(1), with increasing temperature. The Dubinin-Radushkevich (D-R) isotherm parameter, free energy, E, was in the range of 15.7-16.7kJ/mol suggesting that the sorption mechanism was ion exchange. Desorption studies showed that a high percentage of the copper was desorbed from the adsorbent using acid solutions (HCl, HNO(3) and CH(3)COOH) and the desorption percentage increased with acid concentration. The thermodynamics of the copper ions/palm kernel fibre system indicate that the process is spontaneous and endothermic. PMID:20346574

  5. Equilibrium studies of copper ion adsorption onto palm kernel fibre.

    PubMed

    Ofomaja, Augustine E

    2010-07-01

    The equilibrium sorption of copper ions from aqueous solution using a new adsorbent, palm kernel fibre, has been studied. Palm kernel fibre is obtained in large amounts as a waste product of palm oil production. Batch equilibrium studies were carried out and system variables such as solution pH, sorbent dose, and sorption temperature were varied. The equilibrium sorption data was then analyzed using the Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin isotherms. The fit of these isotherm models to the equilibrium sorption data was determined, using the linear coefficient of determination, r(2), and the non-linear Chi-square, chi(2) error analysis. The results revealed that sorption was pH dependent and increased with increasing solution pH above the pH(PZC) of the palm kernel fibre with an optimum dose of 10g/dm(3). The equilibrium data were found to fit the Langmuir isotherm model best, with a monolayer capacity of 3.17 x 10(-4)mol/g at 339K. The sorption equilibrium constant, K(a), increased with increasing temperature, indicating that bond strength between sorbate and sorbent increased with temperature and sorption was endothermic. This was confirmed by the increase in the values of the Temkin isotherm constant, B(1), with increasing temperature. The Dubinin-Radushkevich (D-R) isotherm parameter, free energy, E, was in the range of 15.7-16.7kJ/mol suggesting that the sorption mechanism was ion exchange. Desorption studies showed that a high percentage of the copper was desorbed from the adsorbent using acid solutions (HCl, HNO(3) and CH(3)COOH) and the desorption percentage increased with acid concentration. The thermodynamics of the copper ions/palm kernel fibre system indicate that the process is spontaneous and endothermic.

  6. An annual survey of bacterial production, respiration and ectoenzyme activity in coastal NW Mediterranean waters: temperature and resource controls.

    PubMed

    Céa, B; Lefèvre, D; Chirurgien, L; Raimbault, P; Garcia, N; Charrière, B; Grégori, G; Ghiglione, J F; Barani, A; Lafont, M; Van Wambeke, F

    2015-09-01

    We simultaneously measured bacterial production (BP), bacterial respiration (BR), alkaline phosphatase activity (phos) and ectoaminopeptidase activity (prot) in relation to biogeochemical parameters, nutritive resources and in situ temperature over a 1-year survey at the long-term observatory the SOLEMIO station (Marseille bay, NW Mediterranean Sea). Despite its proximity to the coast, oligotrophic conditions prevailed at this station (yearly mean of Chl a = 0.43 μg dm(-3), NO3 = 0.55 μmol dm(-3) and PO4 = 0.04 μmol dm(-3)). Episodic meteorological events (dominant winds, inputs from the Rhone River) induced rapid oscillations (within 15 days) in temperature and sometimes salinity that resulted in rapid changes in phytoplankton succession and a high variability in C/P ratios within the particulate and dissolved organic matter. Throughout the year, BP ranged from 0.01 to 0.82 μg C dm-(3) h-(1) and bacterial growth efficiency varied from 1 to 39%, with higher values in summer. Enrichment experiments showed that BP was limited most of the year by phosphorus availability (except in winter). A significant positive correlation was found between in situ temperature, BP, BR and phos. Finally, we found that temperature and phosphate availability were the main factors driving heterotrophic bacterial activity and thus play a fundamental role in carbon fluxes within the marine ecosystem.

  7. A mixed acid based vanadium-cerium redox flow battery with a zero-gap serpentine architecture

    NASA Astrophysics Data System (ADS)

    Leung, P. K.; Mohamed, M. R.; Shah, A. A.; Xu, Q.; Conde-Duran, M. B.

    2015-01-01

    This paper presents the performance of a vanadium-cerium redox flow battery using conventional and zero-gap serpentine architectures. Mixed-acid solutions based on methanesulfonate-sulfate anions (molar ratio 3:1) are used to enhance the solubilities of the vanadium (>2.0 mol dm-3) and cerium species (>0.8 mol dm-3), thus achieving an energy density (c.a. 28 Wh dm-3) comparable to that of conventional all-vanadium redox flow batteries (20-30 Wh dm-3). Electrochemical studies, including cyclic voltammetry and galvanostatic cycling, show that both vanadium and cerium active species are suitable for energy storage applications in these electrolytes. To take advantage of the high open-circuit voltage (1.78 V), improved mass transport and reduced internal resistance are facilitated by the use of zero-gap flow field architecture, which yields a power density output of the battery of up to 370 mW cm-2 at a state-of-charge of 50%. In a charge-discharge cycle at 200 mA cm-2, the vanadium-cerium redox flow battery with the zero-gap architecture is observed to discharge at a cell voltage of c.a. 1.35 V with a coulombic efficiency of up to 78%.

  8. Influence of lactose on the diffusion of calcium ions at physiological temperature.

    PubMed

    Verissimo, Luis M P; Ribeiro, Vânia C M; Ribeiro, Ana C F; Melia Rodrigo, M; Esteso, Miguel A

    2014-11-15

    Mutual diffusion coefficients for calcium chloride (0.100 mol dm(-3)) in aqueous solutions containing lactose at various concentrations (from 0.005 to 0.200 mol dm(-3)) have been measured at 37°C (physiological temperature), by using a conductimetric cell coupled to an automatic system to follow the diffusion. This cell uses an open-ended capillary method based on the measurement of the electrical resistance of a solution placed inside the capillaries at recorded times. The analysis of the CaCl2 diffusion coefficient values obtained suggests the presence of some CaCl2/lactose aggregates in the media, which are influenced by the temperature.

  9. Host-guest interaction of flavanone and 7-aminoflavone with C-Hexylpyrogallol[4]arene

    NASA Astrophysics Data System (ADS)

    Chandrasekaran, Sowrirajan; Enoch, Israel V. M. V.

    2014-11-01

    In this paper, we report the structures of the host-guest complexes of flavanone and 7-aminoflavone (guests) with C-Hexylpyrogallol[4]arene (host). The study of the host-guest binding is carried out using UV-Visible absorption, steady-state and time-resolved fluorescence, and 2D ROESY spectroscopy. The stoichiometry and the binding constant of the C-Hexylpyrogallol[4]arene-guest complexes are reported based on absorption and fluorescence titrations. Both flavanone and 7-aminoflavone form 1:1 complexes with the host with binding constant values of 1.71 × 104 mol-1 dm3 and 2.06 × 104 mol-1 dm3 respectively. Fluorescence quenching of the two flavonoids on complex formation occurs and the Stern-Volmer constants are reported. The mode of binding of flavanone and 7-aminoflavone with the host molecule is optimized with 2D ROESY and the structures of the inclusion complexes are proposed.

  10. Cathodic adsorptive stripping voltammetric determination of uranium with potassium hydrogen phthalate.

    PubMed

    Farghaly, O A; Ghandour, M A

    1999-06-01

    The adsorption properties of dioxouranium (II)-Phathalate complexes onto hanging mercury drop electrode are exploited in developing a highly sensitive and selective stripping voltammetric procedure for the determination of uranium (VI). The reduction current of adsorbed complex ions of U(VI) was measured by both linear sweep (LSCSV) and differential pulse cathodic stripping voltammetry (DPCSV), preceded by a period of preconcentration onto the electrode surface. As low as 2x10(-9) mol dm(-3) (0.5 mug/l) and 2x10(-8) mol dm(-3) (4.8 mug/l) with accumulation time 240 and 120 s using DPCSV and LSCSV, respectively, have been determined successfully. The relative standard deviation of 2.2% at the 5 ppm level was obtained. The interferences of some metal ions and anions were studied. The application of this method was tested in the determination of uranium in superphosphate fertilizer. PMID:18967571

  11. Electrochemical properties of LiCoPO4-thin film electrodes in LiF-based electrolyte solution with anion receptors

    NASA Astrophysics Data System (ADS)

    Fukutsuka, Tomokazu; Nakagawa, Takuya; Miyazaki, Kohei; Abe, Takeshi

    2016-02-01

    Compatibility of LiF + anion receptors/propylene carbonate (PC) electrolyte solution with high potential positive electrode for lithium-ion batteries was examined by cyclic voltammetry. As anion receptors, tripropyl borate (TPB), tris(pentafluorophenyl) borane (TPFPB), and tris(hexafluoroisopropyl) borate (THFIPB) were used. LiCoPO4 thin-film electrodes were prepared by sol-gel method and used as both carbon- and binder-free model electrodes. From cyclic voltammograms, LiCoPO4 showed better cycleability in 0.1 mol dm-3 LiF + 0.1 mol dm-3 THFIPB/PC, however, other anion receptors did not give positive influence. It is indicated that the surface protecting layer from F--THFIPB complex and made LiCoPO4 stable. Electrochemical behavior depending on anion receptors was discussed according to reaction activity of F-.

  12. Mutual diffusion coefficients in systems containing the nickel ion

    NASA Astrophysics Data System (ADS)

    Ribeiro, Ana C. F.; Veríssimo, Luis V. M. M.; Gomes, Joselaine C. S.; Santos, Cecilia I. A. V.; Barros, Marisa C. F.; Lobo, Victor M. M.; Sobral, Abílio J. F. N.; Esteso, Miguel A.; Leaist, Derek G.

    2013-04-01

    Mutual diffusion coefficients of nickel chloride in water have been measured at 293.15 K and 303.15 K and at concentrations between 0.020 mol dm-3 and 0.100 mol dm-3, using a conductimetric cell. The experimental mutual diffusion coefficients are discussed on the basis of the Onsager-Fuoss model. The equivalent conductances at infinitesimal concentration of the nickel ion in these solutions at those temperatures have been estimated using these results. In addition, from these data, we have estimated some transport and structural parameters, such as limiting diffusion coefficient, ionic conductance at infinitesimal concentration, hydrodynamic radii and activation energy, contributing this way to a better understanding of the structure of these systems and of their thermodynamic behavior in aqueous solution at different concentrations.

  13. Cathodic adsorptive stripping voltammetric determination of uranium with potassium hydrogen phthalate.

    PubMed

    Farghaly, O A; Ghandour, M A

    1999-06-01

    The adsorption properties of dioxouranium (II)-Phathalate complexes onto hanging mercury drop electrode are exploited in developing a highly sensitive and selective stripping voltammetric procedure for the determination of uranium (VI). The reduction current of adsorbed complex ions of U(VI) was measured by both linear sweep (LSCSV) and differential pulse cathodic stripping voltammetry (DPCSV), preceded by a period of preconcentration onto the electrode surface. As low as 2x10(-9) mol dm(-3) (0.5 mug/l) and 2x10(-8) mol dm(-3) (4.8 mug/l) with accumulation time 240 and 120 s using DPCSV and LSCSV, respectively, have been determined successfully. The relative standard deviation of 2.2% at the 5 ppm level was obtained. The interferences of some metal ions and anions were studied. The application of this method was tested in the determination of uranium in superphosphate fertilizer.

  14. Leaching of Calcareous Bornite Ore in Ammoniacal Solution Containing Ammonium Persulfate

    NASA Astrophysics Data System (ADS)

    Liu, Zhi-xiong; Yin, Zhou-lan; Chen, Yi-guang; Xiong, Li-zhi

    2014-12-01

    The leaching process of copper from calcareous bornite ore using ammonium persulfate as an oxidant in ammoniacal solution was investigated. The effects of stirring speed, temperature, initial concentration of ammonia and ammonium persulfate, and liquid-to-solid (L/S) ratio on the extraction percentage of copper from bornite ore were studied. The results show that the optimum leaching conditions for bornite ore with a maximum extraction of copper 88.9 pct are temperature 313.15 K (40 °C), reaction time 4 hours, stirring speed 600 r /min, L/S ratio 7/1 cm3/g, initial concentration of ammonia 2.0 mol/dm3, and ammonium persulfate 3.0 mol/dm3.

  15. Decomposition of persistent pharmaceuticals in wastewater by ionizing radiation

    NASA Astrophysics Data System (ADS)

    Kimura, Atsushi; Osawa, Misako; Taguchi, Mitsumasa

    2012-09-01

    Pharmaceuticals in wastewater were treated by the combined method of activated sludge and ionizing radiation in laboratory scale. Oseltamivir, aspirin, and ibuprofen at 5 μmol dm-3 in wastewater were decomposed by the activated sludge at reaction time for 4 h. Carbamazepine, ketoprofen, mefenamic acid, clofibric acid, and diclofenac were not biodegraded completely, but were eliminated by γ-ray irradiation at 2 kGy. The rate constants of the reactions of these pharmaceuticals with hydroxyl radicals were estimated by the competition reaction method to be 4.0-10×109 mol-1 dm3 s-1. Decompositions of the pharmaceuticals in wastewater by ionizing radiation were simulated by use of the rate constants and the amount of total organic carbon as parameters. Simulation curves of concentrations of these pharmaceuticals as a function of dose described the experimental data, and the required dose for the elimination of them in wastewater by ionizing radiation can be estimated by this simulation.

  16. Effect of Electrolyte on the Surface and Thermodynamic Properties of Amphiphilic Penicillins.

    PubMed

    Taboada; Attwood; Ruso; García; Sarmiento; Mosquera

    1999-12-15

    Critical micelle concentrations and surface properties of the penicillins cloxacillin, dicloxacillin, and nafcillin in aqueous solution at 303 K and at electrolyte concentrations over the range 0.0-0.4 mol dm(-3) were determined by surface tension measurements. A mass action model, modified for application to associating systems of low aggregation number, was used to calculate the standard Gibbs energy of micellization of these drugs at each electrolyte concentration. Copyright 1999 Academic Press.

  17. Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene.

    PubMed

    Halder, Amal; Bhattacharya, Sumanta

    2012-12-01

    The present paper describes the spectroscopic and theoretical insights on non-covalent interaction of a calix[4]arene molecule, namely, 4-iso-propyl-calix[4]arene (1) with chromophore appended fullerenes, namely, tert-butyl-(1,2-methanofullerene)-61-carboxylate (2) and [6,6]-phenyl-C(71)- butyric acid methyl ester (3) in solvents having varying polarity, viz., toluene and benzonitrile. Absorption spectrophotometric studies reveal appreciable ground state interaction between fullerenes and 1. The most fascinating feature of the present study is that 1 binds very effectively with both 2 and 3 as obtained from binding constant (K) data of such complexes; i.e., K(2-1) and K(3-1) exhibit value of 4.53 × 10(5) dm(3) mol(-1) (7.95 × 10(5) dm(3) mol(-1)) and 13.35 × 10(5) dm(3) mol(-1) (27.62 × 10(5) dm(3) mol(-1)) in toluene (benzonitrile), respectively. The effect of solvent over the complexation between fullerenes and 1 is clearly observed from the trend in the K values. Estimation of solvent reorganization energy (R(S)) evokes that both 2-1 and 3-1 complexes are stabilized more in toluene compared to benzonitrile. Molecular mechanics force field (MMMF) calculations in vacuo evoke geometrical structures of the 2-1 and 3-1 complexes and reveal interesting feature regarding binding pattern of fullerenes toward 1 in terms of heat of formation value of the respective complexes.

  18. A Flow Method for Chemiluminescence Determination of Antimony(III) and Antimony(V) Using a Rhodamine B-Cetyltrimethylammonium Chloride Reversed Micelle System Following On-Line Extraction.

    PubMed

    Hasanin, Tamer H A; Yamamoto, Tomoyuki; Okamoto, Yasuaki; Ishizaka, Shoji; Fujiwara, Terufumi

    2016-01-01

    A rapid and sensitive flow method, based on the combination of on-line solvent extraction with reversed micellar mediated chemiluminescence (CL) detection using rhodamine B (RB), was developed for the determination of antimony(III) and antimony(V) in aqueous samples. The on-line extraction procedure involved ion-pair formation of the antimony(V) chloro-complex anion with the protonated RBH(+) ion and its extraction from an aqueous hydrochloric acid solution into toluene, followed by phase separation using a microporous membrane. When in a flow cell of a detector, the ion-pair in the extract driven was mixed with the reversed micellar solution of cetyltrimethylammonium chloride in 1-hexanol-cyclohexane/water (0.60 mol dm(-3) H2SO4) containing cerium(IV), its uptake by the reversed micelles and the subsequent CL oxidation of RB with Ce(IV) occurred easily, then the produced CL signal was measured. Using the proposed flow method under the optimized experimental conditions, a detection limit (DL) of 0.35 μmol dm(-3) and a linear calibration graph with a dynamic range from DL to 16 μmol dm(-3) were obtained for Sb(V) with a precision of 1.4% relative standard deviation (n = 5) at the Sb(V) concentration of 8.2 μmol dm(-3). The present method was successfully applied to the determination of Sb(V) in water samples and to the differential determination of Sb(III) and Sb(V) in copper electrolyte industrial samples, where total antimony Sb(III) + Sb(V) was determined after oxidation of Sb(III) to Sb(V) with Ce(IV) and Sb(III) was calculated by difference, for which the DL was almost the same as that for Sb(V). PMID:26860574

  19. Environmental study of two significant solid samples: gravitation dust sediment and soil.

    PubMed

    Remeteiová, Dagmar; Rusnák, Radoslav; Kucanová, Eva; Fióová, Beáta; Ružičková, Silvia; Fekete, Ilona; Horváth, Márk; Dirner, Vojtech

    2012-01-01

    In this work are presented results of the complex study of two significant solid environmental samples: gravitation dust sediments (industrial pollutants, potential source of risk elements input to soils) and soils (component of the environment, potential source of risk elements input to food web). The first phase of this study was focused on the study of the significant chemical properties (phase composition, content of organic and inorganic carbon) of the dust and soil samples. In the second phase, the fractionation analysis was used on the evaluation of the mobility of chosen risk elements (Cu, Ni, Pb, Zn) in the studied samples. The single-step extractions were applied in the order of the isolation of the element forms (fractions), with different mobilities during defined ecological conditions by utilization of the following reagents: 1 mol dm(-3) NH(4)NO(3) for isolation of the "mobile" fraction, 0.05 mol dm(-3) ethylenediaminetetraacetic acid and 0.43 mol dm(-3) CH(3)COOH for isolation of the "mobilizable" fraction, and 2 mol dm(-3) HNO(3) for isolation of all releasable forms. On the basis of the results obtained in this study, it is possible to state that different origins and positions of solid environmental samples in the environment reflect in different chemical properties of their matrix. The different properties of the sample matrix result in different mobilities of risk elements in these kinds of samples. The fractionation analysis with single-step extraction for isolation element fractions is the method most suitable for easy checking of environmental pollution and for evaluation of risk elements cycle in the environment.

  20. Aggregation of Congo red with surfactants and Ag-nanoparticles in an aqueous solution

    NASA Astrophysics Data System (ADS)

    AL-Thabaiti, Shaeel Ahmed; Aazam, Elham Shafik; Khan, Zaheer; Bashir, Ommer

    2016-03-01

    Self aggregation, sorption, and interaction of Congo red, with cetyltrimethylammonium bromide (CTAB), sodium dodecylsulfate (SDS), Ag+ ions and silver nanoparticles have been determined spectrophotometrically. Congo red self-aggregation was identified from UV-visible spectra due to the shrinkage in an absorption band at 495 nm. The shape of the absorbance spectrum changed entirely with increasing [Congo red] but wavelength maxima remain unchanged. The molar absorptivity was found to be 9804 mol- 1 dm3 cm- 1 at 495 nm. Absorption spectra of Congo red with Ag+ ions show an isosbestic point. The complex formation constant and difference in absorption coefficients were found to be 8.5 × 104 mol- 1 dm3 and 11,764 mol- 1 dm3 cm- 1, respectively. Silver nano-particles could not be used for the catalytic degradation of Congo red because it results in the formation of a strong complex with them. Sodium dodecylsulfate did not show any significant interaction with this dye. Congo red was also used as a probe to determine the critical micellar concentration of CTAB.

  1. Development of a laboratory method to predict rapidly the availability of radiocaesium.

    PubMed

    Singleton, D L; Livens, F R; Beresford, N A; Howard, B J; Barnett, C L; Mayes, R W; Segal, M G

    1992-03-01

    A simple extraction procedure has been developed to assess rapidly the probable extent of the transfer of radiocaesium into ruminant food products soon after a nuclear accident. The in vitro extractions were validated against true absorption measurements of different forms of radiocaesium in the sheep gut. Extractions were performed on a range of different radiocaesium sources. Some of these sources were artificial (ionic radiocaesium adsorbed onto bentonite, silica spheres and filter-papers) and others were environmentally contaminated [silt from the Ravenglass Estuary contaminated by effluent from British Nuclear Fuels Limited (BNFL) Sellafield, and upland grass and heather contaminated by Chernobyl fallout]. Laboratory experiments concentrated primarily on the use of simple inorganic extractants in competitive ion-exchange processes. Of the reagents used, 0.1 mol dm-3 stable caesium chloride solution was the most effective extractant. The proportion of radiocaesium extracted by 0.1 mol dm-3 caesium chloride correlated well with measurements of true absorption. Extracting radiocaesium using 0.1 mol dm-3 caesium chloride proved to be an inexpensive and rapid method of predicting the availability of radiocaesium for absorption in the ruminant gut, giving results within 24 h. Further extractions were carried out using cellulase/pepsin simulated digestions and ovine rumen fluid. Results suggested that the availability of radiocaesium from some inorganic sources may be underestimated using such techniques.

  2. Ionic association of hydroperoxide anion HO2- in the binding mean spherical approximation. Spectroscopic study of hydrogen peroxide in concentrated sodium hydroxide solutions.

    PubMed

    Chlistunoff, Jerzy; Simonin, Jean-Pierre

    2006-12-28

    The ultraviolet-visible (UV-vis) spectroscopy of hydrogen peroxide in concentrated sodium hydroxide solutions was studied. The peroxide band in the UV range shifts from approximately 214 nm to approximately 236 nm as the NaOH concentration increases from 0.338 mol dm-3 to 13.1 mol dm-3. The band originates from an intramolecular electronic transition of the hydroperoxide anion HO2-, as indicated by the negligible temperature effect on the band position and confirmed by ab initio quantum mechanical calculations. It is postulated that the bathochromic shift of the peroxide band that accompanies the increase in NaOH concentration originates from the formation of the ion pair (Na+HO2-). The equilibrium constant for the ion association reaction (0.048 mol-1 dm3) and the characteristics of the individual absorption bands of the hydroperoxide anion and its associate with Na+ were determined from the numerical modeling of the absorbance data, using the binding mean spherical approximation (BIMSA).

  3. Catalytic-Oxidative Leaching of Low-Grade Complex Zinc Ore by Cu (II) Ions Produced from Copper Ore in Ammonia-Ammonium Sulfate Solution

    NASA Astrophysics Data System (ADS)

    Liu, Zhi Xiong; Yin, Zhou Lan; Hu, Hui Ping; Chen, Qi Yuan

    2012-10-01

    The catalytic-oxidative leaching of a mixed ore, which consists of low-grade oxide copper ore and oxide zinc ore containing ZnS, was investigated in ammonia-ammonium sulfate solution. The effect of the main parameters, such as mass ratio of copper ore to zinc ore, liquid-to-solid ratio, concentration of lixivant, leaching time, and temperature, was studied. The optimal leaching conditions with a maximum extraction of Cu 92.6 pct and Zn 85.5 pct were determined as follows: the mass ratio of copper ore to zinc ore 4/10 g/g, temperature 323.15 K (50 °C), leaching time 6 hours, stirring speed 500 r/min, liquid-to-solid ratio 3.6/1 cm3/g, concentration of lixivant including ammonia 2.0 mol/dm3, ammonium sulfate 1.0 mol/dm3, and ammonium persulfate 0.3 mol/dm3. It was found that ZnS in the oxide zinc ore could be extracted with Cu(II) ion, which was produced from copper ore and was used as the catalyst in the presence of ammonium persulfate.

  4. 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

  5. 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

  6. 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

  7. 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.

  8. 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

  9. 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…

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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)

  15. [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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. [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.

  2. Zepto-molar electrochemical detection of Brucella genome based on gold nanoribbons covered by gold nanoblooms.

    PubMed

    Rahi, Amid; Sattarahmady, Naghmeh; Heli, Hossein

    2015-01-01

    Gold nanoribbons covered by gold nanoblooms were sonoelectrodeposited on a polycrystalline gold surface at -1800 mV (vs. AgCl) with the assistance of ultrasound and co-occurrence of the hydrogen evolution reaction. The nanostructure, as a transducer, was utilized to immobilize a Brucella-specific probe and fabrication of a genosensor, and the process of immobilization and hybridization was detected by electrochemical methods, using methylene blue as a redox marker. The proposed method for detection of the complementary sequence, sequences with base-mismatched (one-, two- and three-base mismatches), and the sequence of non-complementary sequence was assayed. The fabricated genosensor was evaluated for the assay of the bacteria in the cultured and human samples without polymerase chain reactions (PCR). The genosensor could detect the complementary sequence with a calibration sensitivity of 0.40 μA dm(3) mol(-1), a linear concentration range of 10 zmol dm(-3) to 10 pmol dm(-3), and a detection limit of 1.71 zmol dm(-3). PMID:26657828

  3. Zepto-molar electrochemical detection of Brucella genome based on gold nanoribbons covered by gold nanoblooms

    NASA Astrophysics Data System (ADS)

    Rahi, Amid; Sattarahmady, Naghmeh; Heli, Hossein

    2015-12-01

    Gold nanoribbons covered by gold nanoblooms were sonoelectrodeposited on a polycrystalline gold surface at -1800 mV (vs. AgCl) with the assistance of ultrasound and co-occurrence of the hydrogen evolution reaction. The nanostructure, as a transducer, was utilized to immobilize a Brucella-specific probe and fabrication of a genosensor, and the process of immobilization and hybridization was detected by electrochemical methods, using methylene blue as a redox marker. The proposed method for detection of the complementary sequence, sequences with base-mismatched (one-, two- and three-base mismatches), and the sequence of non-complementary sequence was assayed. The fabricated genosensor was evaluated for the assay of the bacteria in the cultured and human samples without polymerase chain reactions (PCR). The genosensor could detect the complementary sequence with a calibration sensitivity of 0.40 μA dm3 mol-1, a linear concentration range of 10 zmol dm-3 to 10 pmol dm-3, and a detection limit of 1.71 zmol dm-3.

  4. Zepto-molar electrochemical detection of Brucella genome based on gold nanoribbons covered by gold nanoblooms.

    PubMed

    Rahi, Amid; Sattarahmady, Naghmeh; Heli, Hossein

    2015-12-14

    Gold nanoribbons covered by gold nanoblooms were sonoelectrodeposited on a polycrystalline gold surface at -1800 mV (vs. AgCl) with the assistance of ultrasound and co-occurrence of the hydrogen evolution reaction. The nanostructure, as a transducer, was utilized to immobilize a Brucella-specific probe and fabrication of a genosensor, and the process of immobilization and hybridization was detected by electrochemical methods, using methylene blue as a redox marker. The proposed method for detection of the complementary sequence, sequences with base-mismatched (one-, two- and three-base mismatches), and the sequence of non-complementary sequence was assayed. The fabricated genosensor was evaluated for the assay of the bacteria in the cultured and human samples without polymerase chain reactions (PCR). The genosensor could detect the complementary sequence with a calibration sensitivity of 0.40 μA dm(3) mol(-1), a linear concentration range of 10 zmol dm(-3) to 10 pmol dm(-3), and a detection limit of 1.71 zmol dm(-3).

  5. Spectrophotometric determination of ascorbic acid by the modified CUPRAC method with extractive separation of flavonoids-La(III) complexes.

    PubMed

    Ozyürek, Mustafa; Güçlü, Kubilay; Bektaşoğlu, Burcu; Apak, Reşat

    2007-04-01

    The proposed method for ascorbic acid: AA (Vitamin C) determination is based on the oxidation of AA to dehydroascorbic acid with the CUPRAC reagent of total antioxidant capacity assay, i.e., Cu(II)-neocuproine (Nc), in ammonium acetate-containing medium at pH 7, where the absorbance of the formed bis(Nc)-copper(I) chelate is measured at 450 nm. The flavonoids (essentially flavones and flavonols) normally interfering with the CUPRAC procedure were separated with preliminary extraction as their La(III) chelates into ethylacetate (EtAc). The Cu(I)-Nc chelate responsible for color development was formed immediately with AA oxidation. Beer's law was obeyed between 8.0 x 10(-6) and 8.0 x 10(-5) M concentration range, with the equation of the linear calibration curve: A(450 nm)=1.60 x 10(4)C (mol dm(-3))-0.0596. The relative standard deviation (R.S.D.) in the analysis of N=45 synthetic mixtures containing 1.25 x 10(-2) mM AA with flavonoids was 5.3%. The Cu(II)-Nc reagent is a lower redox-potential and therefore more selective oxidant than the Fe(III)-1,10-phenanthroline reagent conventionally used for the same assay. This feature makes the proposed method superior for real samples such as fruit juices containing weak reductants such as citrate, oxalate and tartarate that may otherwise produce positive errors in the Fe(III)-phen method when equilibrium is achieved. The developed method was applied to some commercial fruit juices and pharmaceutical preparations containing Vitamin C+bioflavonoids. The findings of the developed method for fruit juices and pharmaceuticals were statistically alike with those of HPLC. The proposed spectrophotometric method was practical, low-cost, rapid, and could reliably assay AA in the presence of flavonoids without enzymatic procedures open to interferences by enzyme inhibitors.

  6. Spectrophotometric determination of ascorbic acid using copper(II)-neocuproine reagent in beverages and pharmaceuticals.

    PubMed

    Güçlü, Kubilay; Sözgen, Kevser; Tütem, Esma; Ozyürek, Mustafa; Apak, Reşat

    2005-03-15

    The proposed method for ascorbic acid (Vitamin C) (AA) determination is based on the oxidation of AA to dehydroascorbic acid with a Cu(II)-2,9-dimethyl-1,10-phenanthroline (neocuproine (Nc)) reagent in ammonium acetate-containing medium at pH 7, where the absorbance of the formed bis(Nc)-copper(I) chelate is measured at 450nm. This chelate was formed immediately and the apparent molar absorptivity for AA was found to be 1.60 x 10(4)dm(3)mol(-1)cm(-1). Beer's law was obeyed between 8.0 x 10(-6) and 8.0 x 10(-5)M concentration range. The relative standard deviation for 90mug AA was 3%. The Cu(II)-Nc reagent is a milder and therefore more selective oxidant than the conventional Fe(III)-1,10-phenanthroline (phen) reagent used for the same assay. This feature makes the proposed method superior for real samples such as fruit juices containing weak reductants such as citrate, oxalate and tartarate that otherwise produce positive errors in the Fe(III)-phen method when equilibrium is achieved. The developed method was applied to a number of commercial fruit juices, pharmaceutical preparations containing Vitamin C, and red wine. The meta-bisulfite content of wine was removed with an anion exchanger at pH 3 prior to analysis, and a difference extractive-spectrophotometric method of AA assay in wine was developed so as to suppress the interferences caused by wine anthocyanins and polyphenols. The findings of the developed method for fruit juices and pharmaceuticals were also statistically compared with those of HPLC so as to establish it as a reliable novel method.

  7. Thermodynamic and biodistribution studies of Zn(II), Ca(II), Gd(III) and Cu(II) complexes of 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime.

    PubMed

    Nomkoko, Thembelani E; Jackson, Graham E; Nakani, Bandile S; Louw, Werner K A; Zeevaart, Jan R

    2004-03-01

    The thermodynamic equilibria of copper(II), zinc(II), calcium(II) and gadolinium(III) with 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime (L1) have been studied at 25 degrees C and an ionic strength of 0.15 mol dm(-3). Copper and gadolinium form stable complexes with the ligand while the corresponding zinc species are more than 9 log units less stable. No complexes between calcium and the ligand were detected. The low binding strength of L1 towards zinc is attributed to the square-planar coordination geometry forced on the metal ion by the ligand as revealed by molecular mechanics calculations and molecular dynamics simulations. Speciation calculations, using a computer model of blood plasma, indicate that, despite the high concentration of zinc(II) and calcium(II) in vivo, L1 is able to increase the low-molecular-mass fraction of copper in plasma. Octanol/water partition coefficient of [CuL1H(-1)] indicates that although this species is largely hydrophilic, approximately 6% of the complex goes into the octanol phase and hence may promote dermal absorption of copper by the same amount. The dermal penetration rate is calculated to be 4.0 x 10(-4) mm h(-1). The [CuL1H(-1)] complex, which predominates at pH 7.4, is a poor mimic of native copper-zinc superoxide dismutase. Biodistribution experiments using the 64Cu-labelled [CuL1H(-1)] complex indicate an initial high uptake of this species in the liver followed by redistribution into muscle. Only a small amount is excreted through the urine.

  8. Low-temperature NMR characterization of reaction of sodium pyruvate with hydrogen peroxide.

    PubMed

    Asmus, Christopher; Mozziconacci, Olivier; Schöneich, Christian

    2015-02-12

    It was proposed that the reaction of sodium pyruvate and H2O2 generates the intermediate 2-hydroperoxy-2-hydroxypropanoate, which converts into acetate, CO2, and H2O ( Aleksankin et al. Kernenergie 1962 , 5 , 362 - 365 ). These conclusions were based on the products generated in (18)O-enriched water and H2O2 reacting with pyruvic acid at room temperature; however, the lifetime of 2-hydroperoxy-2-hydroxypropanoate at room temperature is too short for direct spectroscopic observation. Therefore, we applied the combination of low-temperature and (13)C NMR techniques to verify, for the first time, the formation of 2-deuteroperoxy-2-deuteroxypropanoate in mixtures of D2O and methanol-d4 and to monitor directly each species involved in the reaction between D2O2 and (13)C-enriched pyruvate. Our NMR results confirm the formation of 2-deuteroperoxy-2-deuteroxypropanoate, where the respective chemical shifts are supported by density functional theory (DFT) calculations. At near-neutral apparent pD (pD*) and -35 °C, the formation of 2-deuteroperoxy-2-deuteroxypropanoate occurred with k = 2.43 × 10(-3) dm(3mol(-1)·s(-1). The subsequent decomposition of 2-deuteroperoxy-2-deuteroxypropanoate into acetate, CO2, and D2O occurred with k = 2.58 × 10(-4) s(-1) at -35 °C. In order to provide a full kinetic analysis, we also monitored the equilibrium of pyruvate and methanol with the hemiacetal (2-deuteroxy-2-methoxypropanoate). The kinetics for the reaction of sodium pyruvate and D2O2 were fitted by taking into account all these equilibria and species.

  9. Emissive osmium(II) complexes supported by N-heterocyclic carbene-based C^C^C-pincer ligands and aromatic diimines.

    PubMed

    Chung, Lai-Hon; Chan, Siu-Chung; Lee, Wing-Chun; Wong, Chun-Yuen

    2012-08-20

    Osmium(II) complexes containing N-heterocyclic carbene (NHC)-based pincer ligand 1,3-bis(1-methylimidazolin-2-ylidene)phenyl anion (C(1)^C^C(1)) or 1,3-bis(3-methylbenzimidazolin-2-ylidene)phenyl anion (C(2)^C^C(2)) and aromatic diimine (2,2'-bipyridine (bpy), 1,10-phenanthroline (phen), or 4,4'-diphenyl-2,2'-bipyridine (Ph(2)bpy)) in the form of [Os(C^C^C)(N^N)(CO)](+) have been prepared. Crystal structures for these complexes show that the Os-C(NHC) bonds are essentially single (Os-C(NHC) distances = 2.079(5)-2.103(7) Å). Spectroscopic comparisons and time-dependent density functional theory (TD-DFT) calculations suggest that the lowest-energy electronic transition associated with these complexes (λ(max) = 493-536 nm, ε(max) = (5-10) × 10(3) dm(3) mol(-1) cm(-1), solvent = CH(3)CN) originate from a d(π)(Os(II)) → π*(N^N) metal-to-ligand charge transfer transition, where the d(π)(Os(II)) and π*(N^N) levels contain significant contribution from the C^C^C ligands. All these complexes are emissive in the red-spectral region (674-731 nm) with quantum yields of 10(-4)-10(-2) and emission lifetimes of around 1-6 μs. Transient absorption spectroscopy and spectroelectrochemical measurements have also been used to probe the nature of the emissive excited-states. Overall, this joint experimental and theoretical investigation reveals that the C^C^C ligands can be used to modulate the photophysical properties of a [Os(N^N)] core via the formation of the hybrid [Os + C^C^C] frontier orbitals. PMID:22873818

  10. 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.

  11. The effect of hydrogen peroxide on uranium oxide films on 316L stainless steel

    NASA Astrophysics Data System (ADS)

    Wilbraham, Richard J.; Boxall, Colin; Goddard, David T.; Taylor, Robin J.; Woodbury, Simon E.

    2015-09-01

    For the first time the effect of hydrogen peroxide on the dissolution of electrodeposited uranium oxide films on 316L stainless steel planchets (acting as simulant uranium-contaminated metal surfaces) has been studied. Analysis of the H2O2-mediated film dissolution processes via open circuit potentiometry, alpha counting and SEM/EDX imaging has shown that in near-neutral solutions of pH 6.1 and at [H2O2] ⩽ 100 μmol dm-3 the electrodeposited uranium oxide layer is freely dissolving, the associated rate of film dissolution being significantly increased over leaching of similar films in pH 6.1 peroxide-free water. At H2O2 concentrations between 1 mmol dm-3 and 0.1 mol dm-3, formation of an insoluble studtite product layer occurs at the surface of the uranium oxide film. In analogy to corrosion processes on common metal substrates such as steel, the studtite layer effectively passivates the underlying uranium oxide layer against subsequent dissolution. Finally, at [H2O2] > 0.1 mol dm-3 the uranium oxide film, again in analogy to common corrosion processes, behaves as if in a transpassive state and begins to dissolve. This transition from passive to transpassive behaviour in the effect of peroxide concentration on UO2 films has not hitherto been observed or explored, either in terms of corrosion processes or otherwise. Through consideration of thermodynamic solubility product and complex formation constant data, we attribute the transition to the formation of soluble uranyl-peroxide complexes under mildly alkaline, high [H2O2] conditions - a conclusion that has implications for the design of both acid minimal, metal ion oxidant-free decontamination strategies with low secondary waste arisings, and single step processes for spent nuclear fuel dissolution such as the Carbonate-based Oxidative Leaching (COL) process.

  12. Medical Laboratory Technician--Hematology, Serology, Blood Banking & Immunohematology, 10-4. Military Curriculum Materials for Vocational and Technical Education.

    ERIC Educational Resources Information Center

    Ohio State Univ., Columbus. National Center for Research in Vocational Education.

    This course, the third of three courses in the medical laboratory technician field adapted from military curriculum materials for use in vocational and technical education, was designed as a refresher course for student self-study and evaluation. It is suitable for use by advanced students or beginning students participating in a supervised…

  13. Reynolds numbers influence the directionality of self-propelled microjet engines in the 10(-4) regime.

    PubMed

    Zhao, Guanjia; Nguyen, Nam-Trung; Pumera, Martin

    2013-08-21

    The motion directionality of self-propelled bubble-jet microengines is influenced by their velocities and/or viscosity of the media in which they move. The influence of the fuel concentration from 1 to 3 wt% of H2O2 in 0.5% steps and of the glycerol fraction from 0 to 64% in aqueous solution on the directionality of the microjets motions is examined systematically. We show that with decreasing Reynolds numbers of the system (that is, with increasing viscosity or decreasing velocity of the microjets), the directionality of the motion shifts from circular to linear motion. This translates to a shorter travel time towards a designated target for the microjets despite moving at a slower speed, since the movements are linear instead of circular. We show that such dependence of trajectories of microjets on Re is a general issue. This observation has a strong implication for the real-world applications of microjets. PMID:23817355

  14. Materials Data on Rb3P(W3O10)4 (SG:224) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Comparison and evaluation of RNA quantification methods using viral, prokaryotic, and eukaryotic RNA over a 10(4) concentration range.

    PubMed

    Aranda, Roman; Dineen, Shauna M; Craig, Rhonda L; Guerrieri, Richard A; Robertson, James M

    2009-04-01

    Quantification of RNA is essential for various molecular biology studies. In this work, three quantification methods were evaluated: ultraviolet (UV) absorbance, microcapillary electrophoresis (MCE), and fluorescence-based quantification. Viral, bacterial, and eukaryotic RNA were measured in the 500 to 0.05-ng microl(-1) range via an ND-1000 spectrophotometer (UV), Agilent RNA 6000 kits (MCE), and Quant-iT RiboGreen assay (fluorescence). The precision and accuracy of each method were assessed and compared with a concentration derived independently using inductively coupled plasma-optical emission spectroscopy (ICP-OES). Cost, operator time and skill, and required sample volumes were also considered in the evaluation. Results indicate an ideal concentration range for each quantification technique to optimize accuracy and precision. The ND-1000 spectrophotometer exhibits high precision and accurately quantifies a 1-microl sample in the 500 to 5-ng microl(-1) range. The Quant-iT RiboGreen assay demonstrates high precision in the 1 to 0.05-ng microl(-1) range but is limited to lower RNA concentrations and is more costly than the ND-1000 spectrophotometer. The Agilent kits exhibit less precision than the ND-1000 spectrophotometer and Quant-iT RiboGreen assays in the 500 to 0.05-ng microl(-1) range. However, the Agilent kits require 1 microl of sample and can determine the integrity of the RNA, a useful feature for verifying whether the isolation process was successful. PMID:19454255

  16. Value-Added Measures of Education Performance: Clearing Away the Smoke and Mirrors. Policy Brief 10-4

    ERIC Educational Resources Information Center

    Harris, Douglas N.

    2010-01-01

    In this policy brief, the author explores the problems with attainment measures when it comes to evaluating performance at the school level, and explores the best uses of value-added measures. These value-added measures, the author writes, are useful for sorting out-of-school influences from school influences or from teacher performance, giving…

  17. Reaction of long-lived radicals and vitamin C in γ-irradiated mammalian cells and their model system at 295 K. Tunneling reaction in biological system

    NASA Astrophysics Data System (ADS)

    Matsumoto, Takuro; Miyazaki, Tetsuo; Kosugi, Yoshio; Kumada, Takayuki; Koyama, Sinji; Kodama, Seiji; Watanabe, Masami

    1997-05-01

    When golden hamster embryo (GHE) cells or concentrated albumin solution (0.1 kg dm -3) that is a model system of cells is irradiated with γ-rays at 295 K, organic radicals produced can be observed by ESR. The organic radicals survive at both 295 and 310 K for such a long time as 20 h. The long-lived radicals in GHE cells and the albumin solution react with vitamin C by the rate constants of 0.007 dm 3 mol -1 s -1 and 0.014 dm 3 mol -1 s -1, respectively. The long-lived radicals in human cells cause gene mutation, which is suppressed by addition of vitamin C. The isotope effect on the rate constant ( k) for the reaction of the long-lived radicals and vitamin C has been studied in the albumin solution by use of protonated vitamin C and deuterated vitamin C. The isotope effect ( kH/ kD) was more than 20 ≈ 50 and was interpreted in terms of tunneling reaction.

  18. Non-enzymatic glucose biosensor based on hyperbranched pine-like gold nanostructure.

    PubMed

    Heli, H; Amirizadeh, O

    2016-06-01

    Hyperbranched pine-like gold nanostructure was electrodeposited on the polycrystalline gold surface at 0 mV (vs. AgCl) with the assistance of histidine as a soft template. The nanostructure was then applied as a highly sensitive nonenzymatic sensor for glucose. The catalytic activity and sensitivity of the gold nanostructure toward the electrooxidation of glucose was excellent without surface fouling and deterioration effects. The current related to the oxidation of glucose rapidly and linearly depended on its concentration with a sensitivity of 776.8 μA cm(-2)mmol(-1)dm(3), a detection limit of 3.39 μmol dm(-3) with a relative standard deviation of 2.32%. PMID:27040206

  19. The leaching of chalcopyrite with ferric sulfate

    NASA Astrophysics Data System (ADS)

    Hirato, Tetsuji; Majima, Hiroshi; Awakura, Yasuhiro

    1987-09-01

    The leaching kinetics of natural chalcopyrite crystals with ferric sulfate was studied. The morphology of the leached chalcopyrite and the electrochemical properties of chalcopyrite electrodes also were investigated. The leaching of chalcopyrite showed parabolic-like kinetics initially and then showed linear kinetics. In the initial stage, a dense sulfur layer formed on the chalcopyrite surface. The growth of the layer caused it to peel from the surface, leaving a rough surface. In the linear stage, no thick sulfur layer was observed. In this investigation, chalcopyrite leaching in the linear stage was principally studied. The apparent activation energy for chalcopyrite leaching was found to range from 76.8 to 87.7 kJ mol-1, and this suggests that the leaching of chalcopyrite is chemically controlled. The leaching rate of chalcopyrite increases with an increase in Fe(SO4)1.5 concentration up to 0.1 mol dm-3, but a further increase of the Fe(SO4)1.5 concentration has little effect on the leaching rate. The dependency of the mixed potential upon Fe(SO4)1.5 concentration was found to be 79 mV decade-1 from 0.01 mol dm-3 to 1 mol dm-3 Fe(SO4)1.5. Both the leaching rate and the mixed potential decreased with an increased FeSO4 concentration. The anodic current of Fe(II) oxidation on the chalcopyrite surface in a sulfate medium was larger than that in a chloride medium.

  20. Synthesis, DNA binding and complex formation reactions of 3-amino-5,6-dimethyl-1,2,4-triazine with Pd(II) and some selected biorelevant ligands

    NASA Astrophysics Data System (ADS)

    Shoukry, Azza A.; Alghanmi, Reem M.

    2015-03-01

    With the purpose of studying the binding behavior of Pd(II) complexes with DNA as the main biological target, and their ability to penetrate reasonably into tumour cells and destroy their replication ability, Pd(ADT)Cl2 complex was synthesized and characterized, where ADT is 3-amino-5,6-dimethyl-1,2,4-triazine. Stoichiometry and stability constants of the complexes formed between various biologically relevant ligands (amino acids, amides, DNA constituents, and dicarboxylic acids) and [Pd(ADT)(H2O)2]2+ were investigated at 25 °C and at constant 0.1 mol dm-3 ionic strength. The concentration distribution diagrams of the various species formed are evaluated. Further investigation of the binding properties of the diaqua complex [Pd(ADT)(H2O)2]2+ with calf thymus DNA (CT-DNA) was investigated by UV-vis spectroscopy. The intrinsic binding constants (Kb) calculated from UV-vis absorption studies was calculated to be 2.00 × 103 mol dm-3. The calculated (Kb) value was found to be of lower magnitude than that of the classical intercalator EB (Ethidium bromide) (Kb = 1.23(±0.07) × 105 mol dm-3) suggesting an electrostatic and/or groove binding mode for the interaction with CT-DNA. Thermal denaturation has been systematically studied by spectrophotometric method and the calculated ΔTm was nearly 5 °C, supporting the electrostatic and/or groove binding mode for the interaction between the complex and CT-DNA

  1. Drivers of summer oxygen depletion in the central North Sea

    NASA Astrophysics Data System (ADS)

    Queste, B. Y.; Fernand, L.; Jickells, T. D.; Heywood, K. J.; Hind, A. J.

    2015-06-01

    In stratified shelf seas, oxygen depletion beneath the thermocline is a result of a greater rate of biological oxygen demand than the rate of supply of oxygenated water. Suitably equipped gliders are uniquely placed to observe both the supply through the thermocline and the consumption of oxygen in the bottom layers. A Seaglider was deployed in the shallow (≈ 100 m) stratified North Sea in a region of known low oxygen during August 2011 to investigate the processes regulating supply and consumption of dissolved oxygen below the pycnocline. The first deployment of such a device in this area, it provided extremely high resolution observations, 316 profiles (every 16 min, vertical resolution of 1 m) of CTD, dissolved oxygen concentrations, backscatter and fluorescence during a three day deployment. The high temporal resolution observations revealed occasional small scale events that supply oxygenated water into the bottom layer at a rate of 2±1 μmol dm-3 day-1. Benthic and pelagic oxygen sinks, quantified through glider observations and past studies, indicate more gradual background consumption rates of 2.5±1 μmol dm-3 day-1. This budget revealed that the balance of oxygen supply and demand is in agreement with previous studies of the North Sea. However, the glider data show a net oxygen consumption rate of 2.8±0.3 μmol dm-3 day-1 indicating a localised or short-lived increase in oxygen consumption rates. This high rate of oxygen consumption is indicative of an unidentified oxygen sink. We propose that this elevated oxygen consumption is linked to localised depocentres and rapid remineralisation of resuspensded organic matter. The glider proved to be an excellent tool for monitoring shelf sea processes despite challenges to glider flight posed by high tidal velocities, shallow bathymetry, and very strong density gradients. The direct observation of these processes allows more up to date rates to be used in the development of ecosystem models.

  2. Spectroscopic and theoretical investigations on effective and selective complexation between fullerenes (C 60 and C 70) and calix[5]arene

    NASA Astrophysics Data System (ADS)

    Halder, Amal; Goswami, Dibakar; Nayak, Sandip K.; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2009-11-01

    Ground state interactions between a macrocyclic calixarene receptor, namely, 4- tert-butyl calix[5]arene ( 1) with fullerenes C 60 and C 70, were studied by absorption spectrophotometric method in toluene medium. Well defined charge transfer (CT) absorption bands were located for the complexes of C 60 and C 70 with 1. Utilizing the CT absorption bands, various important physico-chemical parameters like oscillator strength, resonance energy and electronic coupling elements were determined for fullerene- 1 complexes. It was observed that 1 binds preferentially C 70 compared to C 60 as obtained from binding constant ( K) data, i.e., K-1= 23600 dm 3 mol -1 and K-1= 94460 dm 3 mol -1. Proton NMR investigations also provided a very good support in favor of strong complexation between C 70 and 1. PM3 calculations established that binding pattern of C 70 towards 1 was end-on rather than side-on as C 70/ 1 complex gained 2.43 kJ mol -1 of extra stabilization energy in case of its end-on orientation rather than traditional side-on approach.

  3. [The determination of glucose, sucrose and fructose by the method of capillary electrophoresis].

    PubMed

    Yakuba, Yu F; Markovsky, M G

    2015-01-01

    The possibilities of different regimes of micellar capillary electrophoresis using negative polarity and alkaline electrolyte for determination of glucose, sucrose, fructose in extracts of vegetative organs of plants and products of fruits and grapes processing have been studied. A comparative evaluation of the limits of detection of glucose, sucrose, fructose for developed electrolytes have been performed, the advantages and disadvantages of techniques have been discussed. It is recommended to use an aqueous electrolyte containing 0.5% potassium sorbate, 0.62% cetyltrimethylammonium bromide, and 0.02% potassium hydroxide. The analyzed components were detected at 254 nm. The sample was dosed hydrodynamically (30 mbar, 5 sec). Negative voltage 16 kV is recommended, current--54 ± 4 µA, capillary thermostating at 24 °C is applied, the analysis time--15 min. The detection limits for fructose and glucose is 0.03 g/dm3 to 0.07 g of sucrose/dm3. Linearity is stored for each component to 5.0 g/dm 3 inclusive. Electrophoretic mobility of carbohydrates was (10(-4) sm2V(-1)sec(-1)): fructose--3.12, glucose--3.03, sucrose--2.74. Approximate time of release: glucose--13 min, sucrose--13.5 min, fructose--12.5 min. The developed options for mass concentration determining of mono- and disaccharides provide complete separation of the components. Anions, glycerol, ethylene glycol, propylene glycol and butylene isomers do not affect the analysis results. PMID:26402948

  4. [The determination of glucose, sucrose and fructose by the method of capillary electrophoresis].

    PubMed

    Yakuba, Yu F; Markovsky, M G

    2015-01-01

    The possibilities of different regimes of micellar capillary electrophoresis using negative polarity and alkaline electrolyte for determination of glucose, sucrose, fructose in extracts of vegetative organs of plants and products of fruits and grapes processing have been studied. A comparative evaluation of the limits of detection of glucose, sucrose, fructose for developed electrolytes have been performed, the advantages and disadvantages of techniques have been discussed. It is recommended to use an aqueous electrolyte containing 0.5% potassium sorbate, 0.62% cetyltrimethylammonium bromide, and 0.02% potassium hydroxide. The analyzed components were detected at 254 nm. The sample was dosed hydrodynamically (30 mbar, 5 sec). Negative voltage 16 kV is recommended, current--54 ± 4 µA, capillary thermostating at 24 °C is applied, the analysis time--15 min. The detection limits for fructose and glucose is 0.03 g/dm3 to 0.07 g of sucrose/dm3. Linearity is stored for each component to 5.0 g/dm 3 inclusive. Electrophoretic mobility of carbohydrates was (10(-4) sm2V(-1)sec(-1)): fructose--3.12, glucose--3.03, sucrose--2.74. Approximate time of release: glucose--13 min, sucrose--13.5 min, fructose--12.5 min. The developed options for mass concentration determining of mono- and disaccharides provide complete separation of the components. Anions, glycerol, ethylene glycol, propylene glycol and butylene isomers do not affect the analysis results.

  5. Study of the Comparative Solvation Behaviour of Na+ and Cu+ Cations in Acetonitrile + N,N-Dimethylformamide Mixtures at 298.15 K

    NASA Astrophysics Data System (ADS)

    Gill, Dip Singh; Anand, Hardeep; Puri, J. K.

    2004-09-01

    Viscosity and molar conductance of Bu4NBPh4, Bu4NClO4, [Cu(CH3CN)4]ClO4, NaClO4 and NaBPh4 have been measured in the concentration ranges 0.02 - 0.5 mol dm-3 and 0.0005 - 0.0065 mol dm-3 at 298.15 K in AN + DMF mixtures containing 0, 10, 20, 40, 60, 75, 80, 90, and 100 mol % DMF. The viscosity data have been analyzed by the extended form of the Jones-Dole equation in the form: (η/η0) = 1+AC1/2+BC+DC2 to evaluate B and D parameters and the conductance data by the Shedlovsky equation to evaluate Λo and KA values of the salts. Ionic viscosity B-coefficients (B±) and ionic molar conductances (λ◦ i) have been calculated by using Bu4NBPh4 as a reference electrolyte. Solvated radii (ri) for Na+, Cu+ and ClO4 - have been estimated by using Gill's modification of Stokes' law. The variation of B± and ri as a function of mol % DMF shows that both Na+ and Cu+ are highly solvated in AN + DMF mixtures over the entire composition region. The solvation passes through a maximum between 40 to 80 mol % DMF. Both Na+ and Cu+ are more strongly solvated between 40 to 80 mol % DMF. Cu+ is relatively more strongly solvated than Na+ in AN + DMF mixtures. ClO4 - shows poor solvation in AN + DMF mixtures.

  6. New functional model complexes of intradiol-cleaving catechol dioxygenases: properties and reactivity of CuII(L)(O2Ncat).

    PubMed

    Kaizer, József; Zsigmond, Zoltán; Ganszky, Ildikó; Speier, Gábor; Giorgi, Michel; Réglier, Marius

    2007-05-28

    Complexes Cu(O2Ncat)(tbeda) (1) and Cu(O2Ncat)(tmeda) (2) (tbeda = N,N,N',N'-tetrabenzylethylenediamine, tmeda=N,N,N',N'-tetramethylethylenenediamine, O2NcatH2=4-nitrocatechol) have been prepared by the reaction of copper(II) perchlorate with 4-nitrocatechol in the presence of triethylamine and the appropriate bidentate ligand. These compounds represent structural and functional model systems for the copper-containing catechol 1,2-dioxygenase. Both complexes have been structurally characterized by X-ray crystallography and by UV-vis, IR, and EPR spectroscopies. Upon protonation of 1 and 2 with perchloric acid, the bidentate coordination of O2Ncat could be reversible converted to the monodentate coordination of O2NcatH. The equilibrium constants were found to be 4200 and 3500, respectively, by measuring the UV-vis spectra in DMF. Back-titration with morpholine proved the reversibility of both reactions. Kinetic data on the oxygenation of 1 and 2 revealed overall second-order rate equations with kinetic parameters: ktbeda=(4.63+/-0.23)x10(-2) mol-1 dm3 s-1, DeltaH=51+/-6 kJ mol-1, DeltaS=-137+/-16 J mol-1 K-1; ktmeda=(0.89+/-0.23) mol-1 dm3 s-1, DeltaH=85+/-7 kJ mol-1, DeltaS=-57+/-19 J mol-1 K-1 at 365.16 K. Oxygenation of 1, 2, and [Cu(O2NcatH)(L)]ClO4 (L=tbeda, tmeda) in DMF solution at ambient conditions gives the corresponding intradiol ring-cleaved (2-nitro-muconato)copper(II) complexes. These data support the assumption that the reaction of the differently coordinated catecholate ligand with dioxygen shows only 1,2-dioxygenase activity.

  7. Volumetric, rheological, and optical properties of hydroxylamine hydrochloride aqueous solutions containing NaCl, KCl, and NH4Cl at 30°C

    NASA Astrophysics Data System (ADS)

    Deosarkar, S. D.; Puyad, A. L.; Shaikh, U. B.; Solanke, S. S.

    2014-04-01

    Densities, viscosities, and refractive indices of aqueous solutions of hydroxylamine hydrochloride containing 0.05, 0.10, and 0.15 mol/dm3 NaCl, KCl, and NH4Cl were measured at different concentrations of hydroxylamine hydrochloride at 30°C. Viscosity coefficients A and B representing ion-ion and ion-solvent interactions were determined from Jones-Dole equation. Experimental properties and viscosity coefficients have been interpreted in terms of ion-ion and ion-solvent interactions. Ion-solvent interactions were found to be dominating over the ion-ion interactions in studied systems.

  8. Ion-solvent and ion-ion interactions of NaCl aqueous and aqueous maltose solutions at 298-323 K on viscosity data

    NASA Astrophysics Data System (ADS)

    Masood, Summyia; Saeed, Rehana; Ashfaq, Maria; Irfan, Afshan

    2014-12-01

    Viscosities of sodium chloride in concentration range 1 × 10-2 to 9 × 10-2 ± 0.001 mol dm-3, have been determined in aqueous and aqueous maltose systems (1.0 to 9.0 wt %) at different temperatures (298 to 323 K). The viscosity data have been analyzed by using Jones-Dole equation and the derived parameters A and B coefficients were also calculated. The data obtained from viscometric studies has been used to investigate the ion-solvent interaction and ion-ion interaction. Thermal effects on the ionic interactions were also examined under the light of transition state theory.

  9. Structural properties of aqueous metoprolol succinate solutions. Density, viscosity, and refractive index at 311 K

    NASA Astrophysics Data System (ADS)

    Deosarkar, S. D.; Kalyankar, T. M.

    2013-06-01

    Density, viscosity and refractive index of aqueous solutions of metoprolol succinate of different concentrations (0.005-0.05 mol dm-3) were measured at 38°C. Apparent molar volume of resultant solutions were calculated and fitted to the Masson's equation and apparent molar volume at infinite dilution was determined graphically. Viscosity data of solutions has been fitted to the Jone-Dole equation and viscosity A- and B-coefficients were determined graphically. Physicochemical data obtained were discussed in terms of molecular interactions.

  10. Photophysical and theoretical insights on fullerene/zincphthalocyanine supramolecular interaction in solution.

    PubMed

    Ray, Anamika; Santhosh, Kotni; Bhattacharya, Sumanta

    2012-10-01

    The present article reports photophysical studies on supramolecular interaction of a zinc phthalocyanine derivative, namely, zinc-2,9,16,23-tetra-tert-butyl phthalocyanine (1) with C(60) and C(70) in solvents having varying polarity, i.e., toluene and 1,2-dichlorobenzene (DCB). The interesting feature of the present work is the observation of charge transfer (CT) absorption bands of the fullerene/1 complexes in DCB. Utilizing the CT transition energy, many important physicochemical parameters like vertical ionization potential of 1, degrees of CT, oscillator strength, transition dipole moment, and resonance energy of interaction have been determined in the present case. The influences of 1 on the UV-vis spectral characteristics of C(60) and C(70) have been explained using a theoretical model that takes into account the interaction between electronic subsystems of 1 with fullerenes. Steady state fluorescence experiment elicits efficient quenching of the fluorescence intensity of 1 in the presence of both C(60) and C(70). The average binding constants of the C(60) and C(70) complexes of 1 (estimated by UV-vis and steady state fluorescence measurements) are determined to be 18,330 dm(3mol(-1) (12,595 dm(3mol(-1)) and 19,160 dm(3mol(-1) (15,292 dm(3mol(-1)) in toluene (DCB), respectively. Lifetime experiment yields a larger magnitude of charge separated rate constant for the C(70)/1 species. The faster charge recombination of the fullerene/1 systems observed in more polar solvent results from solvent reorganization energies. Quantum chemical calculations by the ab initio method explore the geometry and electronic structure of the supramolecules and testify the significant redistribution of charge between fullerenes and 1 during fullerene/1 interaction. A variable temperature (13)C NMR study nicely demonstrates that the end-on orientation of C(70) is very much responsible for the low selectivity in binding between C(60)/1 and C(70)/1 systems. Free energy of

  11. Oxidative study of gabapentin by alkaline hexacyanoferrate(III) in room temperature in presence of catalytic amount of Ru(III) a mechanistic approach

    NASA Astrophysics Data System (ADS)

    Jose, Timy P.; Angadi, Mahantesh A.; Salunke, Manjalee S.; Tuwar, Suresh M.

    2008-12-01

    The kinetics of oxidation of gabapentin by hexacyanoferrate(III) in aqueous alkaline medium at a constant ionic strength of 0.5 mol dm -3 was studied spectrophotometrically. The reaction is of first order in [HCF(III)] and of less than unit order in [alkali]. The reaction rate is independent upon [gabapentin]. Effects of added products, ionic strength and dielectric constant of the reaction medium have been investigated. Oxidative product of gabapentin was identified. A suitable mechanism has been proposed. The reaction constants involved in the different steps of mechanism are calculated. The activation parameters of the mechanism are computed and discussed .

  12. The effect of lead on the photoelectric reaction of Zea mays L. plants.

    PubMed

    Pazurkiewicz-Kocot, K; Pietruszka, M

    2000-09-01

    We investigate the correlation between the concentrations of lead (10(-6)-10(-2) mol dm(-3) PbCl2) in the external medium and photoelectric reaction of Zea mays L. plants. The experiments were carried out on 8-10-day-old maize plants (Zea mays L. var. K33 x F2) with the use of conventional electrophysiological technique. The results suggest that in plants treated with lead ions the photoelectric reaction is significantly reduced. The pH variation of the incubation medium including the green fragments of leaves showed that lead ions caused inhibition of light-induced external acidification.

  13. Partial molar volumes of isoniazid solutions in aqueous-ethanol mixtures at 298.15 K

    NASA Astrophysics Data System (ADS)

    Deosarkar, S. D.; Sawale, R. T.; Tawde, P. D.; Kalyankar, T. M.

    2015-02-01

    Densities (ρ) of antitubercular drug isoniazid solutions in water, aqueous-ethanol (20-80 vol % EtOH) and in pure ethanol at 298.15 K with different molar concentrations (0.01-0.16 mol dm-3) were measured. Experimental density data were used to calculate apparent molar volumes (φ v ) of isoniazid in different media. The φ v data were fitted to Massons relation and partial molar volumes (φ{/v 0}) of drug for infinitely dilute solution were determined for each solution. Experimental and derived properties were interpreted in terms of drug-solvent molecular interactions and structural fittings in studied systems.

  14. Spectrophotometric determination of copper(II) with o-bromophenylfluorone.

    PubMed

    Yamaguchi, Takako; Samma, Megumi; Kamino, Shinichiro; Matsushita, Momoka; Hashimoto, Tomoyuki; Fujita, Yoshikazu

    2009-12-01

    A simple, reliable and sensitive spectrophotometric method for the determination of copper(II) was established with o-bromophenylfluorone (OBPF), a novel chemical probe, in the presence of poly(N-vinylpyrrolidone). Beer's law was obeyed in the range of 8-160 ng ml(-1), with an apparent molar absorptivity at 570 nm, the relative standard deviation being 3.64 x 10(5) dm3 mol(-1) cm(-1) and 0.72% (n = 5). This method was applied to the recovery tests of copper(II) in human urine, bovine serum and tap water; the results were satisfactory.

  15. Ultrafast generation/annihilation dynamics of the tert-butyl carbocation in sulfuric acid as studied by Raman band shape analysis

    NASA Astrophysics Data System (ADS)

    Watanabe, Daisuke; Hamaguchi, Hiro-o.

    2008-12-01

    The ultrafast generation/annihilation dynamics of the tert-butyl carbocation (ultrafast dehydration/hydration dynamics of tert-butyl alcohol) in sulfuric acid has been studied quantitatively by Raman band shape analysis. The two-state exchange model successfully explains the change of the Raman band shape with increasing proton concentration and hence with increasing the rate of dehydration. Highly dynamic nature of the carbocation has been elucidated; in 1 mol dm -3 sulfuric acid, it is generated in timescales of 10 ps, and is annihilated with lifetimes of about 500 fs.

  16. Hydroxyl radical induced oxidation of theophylline in water: a kinetic and mechanistic study.

    PubMed

    Sunil Paul, M M; Aravind, U K; Pramod, G; Saha, A; Aravindakumar, C T

    2014-08-14

    Oxidative destruction and mineralization of emerging organic pollutants by hydroxyl radicals (˙OH) is a well established area of research. The possibility of generating hazardous by-products in the case of ˙OH reaction demands extensive investigations on the degradation mechanism. A combination of pulse radiolysis and steady state photolysis (H2O2/UV photolysis) followed by high resolution mass spectrometric (HRMS) analysis have been employed to explicate the kinetic and mechanistic features of the destruction of theophylline, a model pharmaceutical compound and an identified pollutant, by ˙OH in the present study. The oxidative destruction of this molecule, for intermediate product studies, was initially achieved by H2O2/UV photolysis. The transient absorption spectrum corresponding to the reaction of ˙OH with theophylline at pH 6, primarily caused by the generation of (T8-OH)˙, was characterised by an absorption band at 330 nm (k2 = (8.22 ± 0.03) × 10(9) dm(3) mol(-1) s(-1)). A significantly different spectrum (λmax: 340 nm) was observed at highly alkaline pH (10.2) due to the deprotonation of this radical (pKa∼ 10.0). Specific one electron oxidants such as sulphate radical anions (SO4˙(-)) and azide radicals (N3˙) produce the deprotonated form (T(-H)˙) of the radical cation (T˙(+)) of theophylline (pKa 3.1) with k2 values of (7.51 ± 0.04) × 10(9) dm(3) mol(-1) s(-1) and (7.61 ± 0.02) × 10(9) dm(3) mol(-1) s(-1) respectively. Conversely, oxide radicals (O˙(-)) react with theophylline via a hydrogen abstraction protocol with a rather slow k2 value of (1.95 ± 0.02) × 10(9) dm(3) mol(-1) s(-1). The transient spectral studies were complemented by the end product profile acquired by HRMS analysis. Various transformation products of theophylline induced by ˙OH were identified by this technique which include derivatives of uric acids (i, iv & v) and xanthines (ii, iii & vi). Further breakdown of the early formed product due to ˙OH attack leads to

  17. 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.

  18. 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.

  19. 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).

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. [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.

  6. 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.

  7. 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).

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. Preleukemic TEL-AML1-positive clones at cell level of 10(-3) to 10(-4) do not persist into adulthood.

    PubMed

    Olsen, Marianne; Madsen, Hans O; Hjalgrim, Henrik; Gregers, Jannie; Rostgaard, Klaus; Schmiegelow, Kjeld

    2006-11-01

    The TEL-AML1 translocation, t(12;21)(p13;q22), is one of the most frequent genetic aberrations in childhood B-cell precursor acute lymphoblastic leukemia (ALL), where it occurs in 25% of all cases. In contrast, the translocation is seen in only 3% of adult ALL cases. Evidence suggests that the TEL-AML1 translocation occurs in utero in 1% of all newborn children at cell levels of 10 to 10. In this study, we explore the prevalence of TEL-AML1-positive cells in 2 cohorts of healthy blood donors by real-time and nested reverse transcription-polymerase chain reaction. Overall, TEL-AML1-positive cells were demonstrated in 10 of 2005 healthy donors, that is, a prevalence of 0.5% (95% confidence interval, 0.2-0.3%). The level of TEL-AML1-positive cells was estimated to 10 to 10. The observed prevalence of TEL-AML1-positive cells in healthy adults is of the same order of magnitude as the prevalence reported in healthy newborns, but the observed cell level of 10 to 10 is much lower. These data indicates that prenatal TEL-AML1 subclones does not persist throughout adult life at cell levels of 10 to 10. The findings are compatible with the risk of t(12;21)(p13;q22) ALL correlating with the total number of TEL-AML1-positive cells in peripheral blood in both childhood and adulthood. PMID:17114960

  13. Line intensities and temperature-dependent line broadening coefficients of Q-branch transitions in the v2 band of ammonia near 10.4 μm

    NASA Astrophysics Data System (ADS)

    Sur, Ritobrata; Spearrin, R. Mitchell; Peng, Wen Y.; Strand, Christopher L.; Jeffries, Jay B.; Enns, Gregory M.; Hanson, Ronald K.

    2016-05-01

    We report measured line intensities and temperature-dependent broadening coefficients of NH3 with Ar, N2, O2, CO2, H2O, and NH3 for nine sQ(J,K) transitions in the ν2 fundamental band in the frequency range 961.5-967.5 cm-1. This spectral region was chosen due to the strong NH3 absorption strength and lack of spectral interference from H2O and CO2 for laser-based sensing applications. Spectroscopic parameters were determined by multi-line fitting using Voigt lineshapes of absorption spectra measured with two quantum cascade lasers in thermodynamically-controlled optical cells. The temperature dependence of broadening was measured over a range of temperatures between 300 and 600 K. These measurements aid the development of mid-infrared NH3 sensors for a broad range of gas mixtures and at elevated temperatures.

  14. In situ monitoring of pH titration by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Elbagerma, M. A.; Azimi, Gholamhassan; Edwards, H. G. M.; Alajtal, A. I.; Scowen, I. J.

    2010-05-01

    Molecular speciation of organic compounds in solution is essential for the understanding of ionic complexation. The Raman technique was chosen because it allows the identification of compounds in different states, and it can give information about the molecular geometry from the analysis of the vibrational spectra. The effect of pH on organic compounds can give information about the ionisation of molecule species. In this study the ionisation steps of salicylic acid and paracetamol have been studied by means of potentiometry coupled with Raman spectroscopy at 30.0 °C in a solution of ionic strength 0.96 mol dm -3 (KNO 3) and 0.04 mol dm -3 (HNO 3). The protonation and deprotonation behaviour of the molecules were studied in different pH regions. The abundance of the three different species in the Raman spectra of aqueous salicylic acid have been identified satisfactorily, characterised, and determined by numeric treatment of the data using a multiwavelength curve-fitting program and confirmed with the observed spectral information.

  15. Alkaline pre-treatment of oilseed rape straw for bioethanol production: evaluation of glucose yield and pre-treatment energy consumption.

    PubMed

    Mathew, Anil Kuruvilla; Chaney, Keith; Crook, Mitch; Humphries, Andrea Claire

    2011-06-01

    The objective of the research was to investigate the effect of biomass loading, alkali (NaOH) concentration and pre-treatment time on the yield of glucose obtained following alkaline pre-treatment and enzymatic hydrolysis of oilseed rape (OSR) straw. A maximum glucose yield of (440.6 ± 14.9)g glucose kg(-1) biomass was obtained when OSR straw was pre-treated at a biomass loading of 50 g kg(-1) and an alkali concentration of 0.63 mol dm(-3) NaOH for 30 min. The energy efficiency of glucose extraction (0.39 kg glucose MJ(-1) consumed) was highest when OSR straw was pre-treated at a biomass loading of 50 g kg(-1) and an alkali concentration of 0.63 or 0.75 mol dm(-3) for 30 min. The study demonstrated alkaline pre-treatment of OSR straw is superior to acid pre-treatment in terms of glucose yield and energy efficiency.

  16. Absorption spectrophotometric, NMR and theoretical investigations on ground state non-covalent interaction of C₆₀ and C₇₀ with a designed trihomocalix[6]arene in solution.

    PubMed

    Halder, Amal; Kundu, Kshama; Nayak, Sandip K; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2012-07-01

    The present paper reports the spectroscopic investigations on non-covalent interaction of fullerenes C(60) and C(70) with a designed trihomocalix[6]arene (2) in toluene. UV-vis studies reveal appreciable ground state interaction between fullerenes and 2. Jobs method of continuous variation establishes 1:1 stoichiometry for fullerene-2 complexes. Binding constant (K) data reveals that 2 binds C(70) more strongly compared to C(60), i.e. K(C60-2)-47,540 dm(3)mol(-1) and K(C70-2)-86,360 dm(3)mol(-1). Proton NMR studies provide very good support in favor of strong binding between C(70) and 2. Estimation of solvent reorganization energy (R(S)) evokes that C(70)-2 complex is stabilized more compared to C(60)-2 complex as R(S(C60-2))- -1.162 eV and R(S(C70-2))- -1.244eV. Semiempirical calculations at third parametric level of theory in vacuo evoke the single projection structures of the fullerene-2 complexes and interpret the stability difference between C(60) and C(70) complexes of 2 in terms of enthalpies of formation values.

  17. Enhancement of ethanol oxidation at Pt and PtRu nanoparticles dispersed over hybrid zirconia-rhodium supports

    NASA Astrophysics Data System (ADS)

    Rutkowska, Iwona A.; Koster, Margaretta D.; Blanchard, Gary J.; Kulesza, Pawel J.

    2014-12-01

    A catalytic material for electrooxidation of ethanol that utilizes PtRu nanoparticles dispersed over thin films of rhodium-free and rhodium-containing zirconia (ZrO2) supports is described here. The enhancement of electrocatalytic activity (particularly in the potential range as low as 0.25-0.5 V vs. RHE), that has been achieved by dispersing PtRu nanoparticles (loading, 100 μg cm-2) over the hybrid Rh-ZrO2 support composed of nanostructured zirconia and metallic rhodium particles, is clearly evident from comparison of the respective voltammetric and chronoamperometric current densities recorded at room temperature (22 °C) in 0.5 mol dm-3 H2SO4 containing 0.5 mol dm-3 ethanol. Porous ZrO2 nanostructures, that provide a large population of hydroxyl groups in acidic medium in the vicinity of PtRu sites, are expected to facilitate the ruthenium-induced removal of passivating CO adsorbates from platinum, as is apparent from the diagnostic experiments with a small organic molecule such as methanol. Although Rh itself does not show directly any activity toward ethanol oxidation, the metal is expected to facilitate C-C bond splitting in C2H5OH. It has also been found during parallel voltammetric and chronoamperometric measurements that the hybrid Rh-ZrO2 support increases activity of the platinum component itself toward ethanol oxidation in the low potential range.

  18. The study of hydrogen bonding and π⋯π interactions in phenol⋯ethynylbenzene complex by IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Vojta, Danijela; Vazdar, Mario

    2014-11-01

    Weak hydrogen bonds between phenol and ethynylbenzene in tetrachloroethene were explored by using FTIR spectroscopy. Association constants (Kc) were determined by high dilution method at two temperatures, 20 °C and 26 °C, and they are, respectively, 0.54 ± 0.09 mol-1 dm3 and 0.36 ± 0.08 mol-1 dm3. The position of ethynylbenzene stretching band, when in hydrogen bonding complex with phenol (Ctbnd C⋯), is proposed to be governed by the interplay of OH⋯π (Ctbnd C moiety or phenyl ring of ethynylbenzene) and π⋯π (phenyl ring of phenol⋯Ctbnd C moiety or phenyl ring of ethynylbenzene) interactions. This conclusion is supported by the findings on the complex between ethanol and ethynylbenzene; in the latter, Ctbnd C⋯ stretching band is shifted to the higher wavenumbers, as expected when ethynylbenzene interacts with hydrogen bond donor. Geometries and energies of the presumed complexes, as well as their vibrational spectra, are predicted by using ab initio calculations. The spectroscopic and thermodynamic data obtained here offer the missing pieces in the present picture of migration of H-atom of phenol OH group between competing hydrogen bond accepting centers on ethynylbenzene.

  19. Impact of lysozyme on stability mechanism of nanozirconia aqueous suspension

    NASA Astrophysics Data System (ADS)

    Szewczuk-Karpisz, Katarzyna; Wiśniewska, Małgorzata

    2016-08-01

    The effect of lysozyme (LSZ) presence on the zirconium(IV) oxide (ZrO2) aqueous suspension stability was examined. The applied zirconia contains mesopores (with a diameter about 30 nm) and its mean particle size is about 100 nm. To determine the stability mechanism of ZrO2 suspension in the biopolymer presence, the adsorption and electrokinetic (surface charge density and zeta potential) measurements were performed in the pH range 3-10. The lysozyme adsorption on the nanozirconia surface proceeds mainly through electrostatic forces. Under solid-polymer repulsion conditions, there is no adsorption of lysozyme (pH < 6, CNaCl 0.01 mol/dm3). The increase of solution ionic strength to 0.2 mol/dm3 causes screening of unfavourable forces and biopolymer adsorption becomes possible. The LSZ addition to the ZrO2 suspension influences its stability. At pH 3, 4.6 and 7.6, slight improvement of the system stability was obtained. In turn, at pH 9 considerable destabilization of nanozirconia particles covered by polymeric layers occurs.

  20. A pulse radiolysis study of salicylic acid and 5-sulpho-salicylic acid in aqueous solutions

    NASA Astrophysics Data System (ADS)

    Kishore, Kamal; Mukherjee, T.

    2006-01-01

    Reactions of H, OH, eaq- and some one-electron oxidants have been studied with salicylic acid and 5-sulpho-salicylic acid in aqueous solutions. Rate constants for the reaction of eaq- with these compounds were of the order of 10 9 dm 3 mol -1 s -1 and this reaction led to the formation of reducing radicals which could transfer electron to methyl viologen. Other one-electron reductants were not able to reduce these compounds. OH radicals reacted with these compounds by addition pathway with very high rate constants (>10 10 dm 3 mol -1 s -1) while O rad - radical anions could oxidize these molecules to give phenoxyl type of radicals. Amongst the one-electron oxidants, only N 3rad and SO 4rad - could oxidize salicylic acid while 5-sulpho-salicylic acid could be oxidized only by SO 4- radicals indicating that while one-electron reduction potential for semi-oxidized SA may be<1.33 V vs. NHE (the E o1 for N 3rad radical), it is more than 1.33 V vs. NHE for semi-oxidized SSA species.

  1. Comparative assessment of the methods for exchangeable acidity measuring

    NASA Astrophysics Data System (ADS)

    Vanchikova, E. V.; Shamrikova, E. V.; Bespyatykh, N. V.; Zaboeva, G. A.; Bobrova, Yu. I.; Kyz"yurova, E. V.; Grishchenko, N. V.

    2016-05-01

    A comparative assessment of the results of measuring the exchangeable acidity and its components by different methods was performed for the main mineral genetic horizons of texturally-differentiated gleyed and nongleyed soddy-podzolic and gley-podzolic soils of the Komi Republic. It was shown that the contents of all the components of exchangeable soil acidity determined by the Russian method (with potassium chloride solution as extractant, c(KCl) = 1 mol/dm3) were significantly higher than those obtained by the international method (with barium chloride solution as extractant, c(BaCl2) = 0.1 mol/dm3). The error of the estimate of the concentration of H+ ions extracted with barium chloride solution equaled 100%, and this allowed only qualitative description of this component of the soil acidity. In the case of the extraction with potassium chloride, the error of measurements was 50%. It was also shown that the use of potentiometric titration suggested by the Russian method overestimates the results of soil acidity measurement caused by the exchangeable metal ions (Al(III), Fe(III), and Mn(II)) in comparison with the atomic emission method.

  2. Electrocatalytic oxidation of ethanol in acid medium: Enhancement of activity of vulcan-supported Platinum-based nanoparticles upon immobilization within nanostructured zirconia matrices

    NASA Astrophysics Data System (ADS)

    Rutkowska, Iwona A.; Kulesza, Pawel J.

    2014-09-01

    Composite electrocatalytic materials that utilize carbon (Vulcan) supported Pt or PtRu nanoparticles dispersed within thin films of zirconia (ZrO2) are considered here for oxidation of such a biofuel as ethanol in acid medium. The systems were characterized using electrochemical techniques as well as transmission electron microscopy. The enhancement of activity was clearly evident upon comparison of the respective voltammetric and chronoamperometric current densities recorded (at room temperature in 0.5 mol dm-3H2SO4 containing 0.5 mol dm-3 ethanol) using the Vulcan supported Pt and PtRu catalysts in the presence and absence of zirconia. In all cases, the noble metal loading was the same, 100 μg cm-2. Apparently, the existence of large population of hydroxyl groups (originating from zirconia) in the vicinity of Pt-based catalyst, in addition to possible specific interactions between zirconia and the ruthenium component of PtRu, facilitated the oxidative removal (from Pt) of the passivating (e.g., CO) reaction intermediates (adsorbates). By utilizing carbon supported, rather than bare or unsupported, Pt or PtRu nanoparticles (dispersed within the semiconducting zirconia), the overall charge distribution at the electrocatalytic interface was improved.

  3. High-performance nitrate-selective electrodes containing immobilized amino acid betaines as sensors.

    PubMed

    Le Goff, Thierry; Braven, Jim; Ebdon, Les; Scholefield, David

    2002-06-01

    Ten nitrate-selective electrodes based upon rubbery membranes containing various betaine salts as sensors covalently bound to a cross-linked polystyrene-block-polybutadiene-block-polystyrene (SBS) polymer have been produced. The membranes were robust, highly selective, and effective over a pH range of 2-8. The best nitrate-selective electrode fabricated contained 10% m/m dicumyl peroxide, 40% 2-nitrophenyloctyl ether, 6.5% triallyl leucine betaine chloride and 43.5% SBS. The characteristics of this electrode were a linear Nernstian range of 1 x 10(-1) to 5 x 10(-6) mol dm(-3) NO3-, a limit of detection of 3.4 x 10(-7) mol dm(-3) NO3-, and a selectivity coefficient for nitrate against chloride, K(NO3-,Cl-)pot, of 3.4 x 10(-3). These figures represent a significant improvement on current commercial nitrate sensors. Response times were 1 min or less; stability of response and electrode lifetime in continuous use was also very satisfactory. PMID:12069243

  4. Chemical repair activity of free radical scavenger edaravone: reduction reactions with dGMP hydroxyl radical adducts and suppression of base lesions and AP sites on irradiated plasmid DNA.

    PubMed

    Hata, Kuniki; Urushibara, Ayumi; Yamashita, Shinichi; Lin, Mingzhang; Muroya, Yusa; Shikazono, Naoya; Yokoya, Akinari; Fu, Haiying; Katsumura, Yosuke

    2015-01-01

    Reactions of edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) with deoxyguanosine monophosphate (dGMP) hydroxyl radical adducts were investigated by pulse radiolysis technique. Edaravone was found to reduce the dGMP hydroxyl radical adducts through electron transfer reactions. The rate constants of the reactions were greater than 4 × 10(8) dm(3) mol(-1) s(-1) and similar to those of the reactions of ascorbic acid, which is a representative antioxidant. Yields of single-strand breaks, base lesions, and abasic sites produced in pUC18 plasmid DNA by gamma ray irradiation in the presence of low concentrations (10-1000 μmol dm(-3)) of edaravone were also quantified, and the chemical repair activity of edaravone was estimated by a method recently developed by the authors. By comparing suppression efficiencies to the induction of each DNA lesion, it was found that base lesions and abasic sites were suppressed by the chemical repair activity of edaravone, although the suppression of single-strand breaks was not very effective. This phenomenon was attributed to the chemical repair activity of edaravone toward base lesions and abasic sites. However, the chemical repair activity of edaravone for base lesions was lower than that of ascorbic acid.

  5. Flow injection determination of hydrogen peroxide using catalytic effect of cobalt(II) ion on a dye formation reaction.

    PubMed

    Kurihara, Makoto; Muramatsu, Miyuki; Yamada, Mari; Kitamura, Naoya

    2012-07-15

    A novel flow injection photometric method was developed for the determination of hydrogen peroxide in rainwater. This method is based on a cobalt(II)-catalyzed oxidative coupling of 3-methyl-2-benzothiazolinone hydrazone (MBTH) with N-ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline (DAOS) as a modified Trinder's reagent to produce intensely colored dye (λ(max)=530nm) in the presence of hydrogen peroxide at pH 8.4. In this method, 1,2-dihydroxy-3,5-benzenedisulfonic acid (Tiron) acted as an activator for the cobalt(II)-catalyzed reaction and effectively increased the peak height for hydrogen peroxide. The linear calibration graphs were obtained in the hydrogen peroxide concentration range 5×10(-8) to 2.2×10(-6)mol dm(-3) at a sampling rate of 20h(-1). The relative standard deviations for ten determinations of 2.2×10(-6) and 2×10(-7)mol dm(-3) hydrogen peroxide were 1.1% and 3.7%, respectively. The proposed method was successfully applied to the determination of hydrogen peroxide in rainwater samples and the analytical results agreed fairly well with the results obtained by different two reference methods; peroxidase method and hydrogen peroxide electrode method.

  6. Air segmented amplitude modulated multiplexed flow analysis with software-based phase recognition: determination of phosphate ion.

    PubMed

    Ogusu, Takeshi; Uchimoto, Katsuya; Takeuchi, Masaki; Tanaka, Hideji

    2014-01-01

    Amplitude modulated multiplexed flow analysis (AMMFA) has been improved by introducing air segmentation and software-based phase recognition. Sample solutions, the flow rates of which are respectively varied at different frequencies, are merged. Air is introduced to the merged liquid stream in order to limit the dispersion of analytes within each liquid segment separated by air bubbles. The stream is led to a detector with no physical deaeration. Air signals are distinguished from liquid signals through the analysis of detector output signals, and are suppressed down to the level of liquid signals. Resulting signals are smoothed based on moving average computation. Thus processed signals are analyzed by fast Fourier transform. The analytes in the samples are respectively determined from the amplitudes of the corresponding wave components obtained. The developed system has been applied to the simultaneous determinations of phosphate ions in water samples by a Malachite Green method. The linearity of the analytical curve (0.0-31.0 μmol dm(-3)) is good (r(2)>0.999) and the detection limit (3.3 σ) at the modulation period of 30s is 0.52 μmol dm(-3). Good recoveries around 100% have been obtained for phosphate ions spiked into real water samples.

  7. Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl-CaCl2) solutions.

    PubMed

    Bourg, Ian C; Sposito, Garrison

    2011-08-15

    We report new molecular dynamics results elucidating the structure of the electrical double layer (EDL) on smectite surfaces contacting mixed NaCl-CaCl(2) electrolyte solutions in the range of concentrations relevant to pore waters in geologic repositories for CO(2) or high-level radioactive waste (0.34-1.83 mol(c) dm(-3)). Our results confirm the existence of three distinct ion adsorption planes (0-, β-, and d-planes), often assumed in EDL models, but with two important qualifications: (1) the location of the β- and d-planes are independent of ionic strength or ion type and (2) "indifferent electrolyte" ions can occupy all three planes. Charge inversion occurred in the diffuse ion swarm because of the affinity of the clay surface for CaCl(+) ion pairs. Therefore, at concentrations ≥0.34 mol(c) dm(-3), properties arising from long-range electrostatics at interfaces (electrophoresis, electro-osmosis, co-ion exclusion, colloidal aggregation) will not be correctly predicted by most EDL models. Co-ion exclusion, typically neglected by surface speciation models, balanced a large part of the clay mineral structural charge in the more concentrated solutions. Water molecules and ions diffused relatively rapidly even in the first statistical water monolayer, contradicting reports of rigid "ice-like" structures for water on clay mineral surfaces. PMID:21571296

  8. Partial molar volumes and viscous properties of glycine-aqueous urea solutions at 298.15 K

    NASA Astrophysics Data System (ADS)

    Deosarkar, S. D.; Ban, A. R.; Tawde, P. D.; Sawale, R. T.

    2015-07-01

    Density (ρ) and viscosity (η) of glycine ( c = 0.02-0.22 mol dm-3) in aqueous urea ( c = 0.5, 1.5, and 3.0 mol dm-3) solutions were measured at 298.15 K. Experimental density data has been used to calculate apparent molar volumes (φv) of glycine in aqueous and aqueous-urea solutions at 298.15 K. The dependence of apparent molar volumes on concentration of glycine was fitted to the Massons relation and apparent molar volume of glycine at infinite dilution (partial molar volume, φ{v/0}) was determined graphically. The partial molar volumes of transfer (Δtrφ{v/0}) of glycine at infinite dilution from pure water to aqueous-urea solutions at 298.15 K were calculated and interpreted in terms of various interactions and structural fittings in studied solutions. The relative viscosity data has been analyzed by Jones-Dole relation and viscosity B-coefficients were determined graphically. Viscosity B-coefficient of transfer (Δ B) was also calculated and compared with Δtrφ{v/0}.

  9. Vitamin E analogue Trolox C. E.s.r. and pulse-radiolysis studies of free-radical reactions.

    PubMed Central

    Davies, M J; Forni, L G; Willson, R L

    1988-01-01

    The reactions between Trolox C, a water-soluble vitamin E analogue, and several oxidizing free radicals including the hydroxyl radical and various peroxy radicals were examined by using the pulse-radiolysis technique. The results demonstrate that Trolox C may undergo rapid one-electron-transfer reactions as well as hydrogen-transfer processes; the resulting phenoxyl radical is shown to be relatively stable, in common with the phenoxyl radical derived from vitamin E. The reactions between the Trolox C phenoxyl radical and a variety of biologically relevant reducing compounds were examined by using both pulse radiolysis and e.s.r. The results demonstrate that the Trolox C phenoxyl radical is readily repaired by ascorbate (k = 8.3 x 10(6) dm3.mol-1.s-1) and certain thiols (k less than 10(5) dm3.mol-1.s-1) but not by urate, NADH or propyl gallate. Evidence from e.s.r. studies indicates that thiol-containing compounds may also enter into similar repair reactions with the alpha-tocopherol phenoxyl radical. Kinetic evidence is presented that suggests that Trolox C may 'repair' proteins that have been oxidized by free radicals. PMID:2849418

  10. Electrochemical characterisation of activated carbon particles used in redox flow battery electrodes

    NASA Astrophysics Data System (ADS)

    Radford, G. J. W.; Cox, J.; Wills, R. G. A.; Walsh, F. C.

    The Faradaic and non-Faradaic characteristics of a series of activated carbon particles (used to produce composite carbon-polymer electrodes for redox flow cells) have been determined using aqueous electrolytes (sulfuric acid and sodium polysulfide) at 295 K. The particles were mounted as a circular section (ca. 0.80 cm 2) shallow packed bed of 2.5 mm thickness in the direction of electrolyte flow (mean linear flow velocity ≈ 6 mm s -1). Cyclic voltammetry in deaerated, 1 mol dm -3 H 2SO 4 at 295 K indicated a specific capacitance in the range of 50-140 F g -1. Linear sweep voltammetry and galvanostatic step studies in an alkaline sodium polysulfide electrolyte (1.8 mol dm -3 Na 2S 2.11) have demonstrated marked differences amongst various types of activated carbon. Such differences are highlighted during galvanostatic charge-discharge cycling of half-cell electrodes in the polysulfide electrolyte. The electrochemical characteristics are compared to those based on (N 2 adsorption) gas porosimetry measurements.

  11. Speciation and structure of tin(II) in hyper-alkaline aqueous solution.

    PubMed

    Bajnóczi, Eva G; Czeglédi, Eszter; Kuzmann, Ernő; Homonnay, Zoltán; Bálint, Szabolcs; Dombi, György; Forgo, Péter; Berkesi, Ottó; Pálinkó, István; Peintler, Gábor; Sipos, Pál; Persson, Ingmar

    2014-12-28

    The identity of the predominating tin(ii)-hydroxide complex formed in hyper-alkaline aqueous solutions (0.2 ≤CNaOH≤ 12 mol dm(-3)) is determined by potentiometric titrations, Raman, Mössbauer and XANES spectroscopy, supplemented by quantum chemical calculations. Thermodynamic studies using a H2/Pt electrode up to free hydroxide concentrations of 1 mol dm(-3) showed the presence of a single monomeric complex with a tin(II) : hydroxide ratio of 1 : 3. This observation together with Raman and Mössbauer spectroscopic measurements supplemented by quantum mechanical calculations proved that the predominating complex is [Sn(OH)3](-), and that the presence of the other possible complex, [SnO(OH)](-), could not be proven with either experiments or simulations. The structure of the trihydroxidostannate(II) complex, [Sn(OH)3](-), was determined by EXAFS and was found to be independent of the applied hydroxide and tin(II) concentrations. The mean Sn-O bond distance is short, 2.078 Å, and in very good agreement with the only structure reported in the solid state. It is also shown that at pH values above 13 the speciation of the predominant trihydroxidostannate(II) complex is not affected by the presence of high concentrations of chloride ions.

  12. Experimental determination of Henry's law constants of trifluoroacetic acid at 278-298 K

    NASA Astrophysics Data System (ADS)

    Kutsuna, Shuzo; Hori, Hisao

    Equilibrium partial pressures of trifluoroacetic acid ( P C(O)OH) over aqueous trifluoroacetic acid test solutions were determined at 278.15, 288.15, and 298.15 K. The concentration of undissociated trifluoroacetic acid ( C C(O)OH) in each test solution was determined by means of attenuated total reflection IR spectroscopy and window factor analysis. From the linear relationship between P C(O)OH and C C(O)OH, the Henry's law constant of trifluoroacetic acid ( KH) at 298.15 K was determined to be 5800±700 mol dm -3 atm -1 and KH at temperature T in K was determined to be KH=5780 exp[-4120×(1/298.15-1/ T)] in mol dm -3 atm -1. The KH value at 298.15 K was 0.65 times the reported value [Bowden, D.J., Clegg, S.L., Brimblecombe, P., 1996. The Henry's law constant of trifluoroacetic acid and its partitioning into liquid water in the atmosphere. Chemosphere 32, 405-420] for p Ka=0.47 and it was equal to that for p Ka=0.2.

  13. Black carbon in cloud-water and rain water during monsoon season at a high altitude station in India

    NASA Astrophysics Data System (ADS)

    Budhavant, K. B.; Rao, P. S. P.; Safai, P. D.; Leck, C.; Rodhe, H.

    2016-03-01

    We present results of measurements of black carbon (BC) from ground-based wet-only rainwater (RW) and cloud-water (CW) sampling at a mountain field station, Sinhagad, situated in south western India during the period from June 2008 to October 2010. The amount of BC in the sample was determined by photometry at a wavelength of 528 nm after a procedure including the filtration through a 0.4 μm polycarbonate membrane filter. Water soluble concentrations of major anions in RW and CW were also determined. The average concentration of BC in RW (16 μmol dm-3) is higher by at least a factor 2 than that found in similar studies reported from other parts of the world. On the other hand, the average concentration of BC in CW (47 μmol dm-3) is lower by about a factor of 2 than that found at other sites. The ratio between the average concentrations in CW and RW varies from 2 (K+) to 7 (SO42-). The ratio for BC was about 3. No significant difference was observed for pH. Analysis of air mass back trajectories and of correlations between the various components indicates that long range transport of pollutants and dust from East Africa and Southern part of the Arabian peninsula might contribute to the high concentrations of BC and some of the ionic constituents at Sinhagad during the monsoon season.

  14. Radiation and quantum chemical studies of chalcone derivatives.

    PubMed

    Gaikwad, P; Priyadarsini, K I; Naumov, S; Rao, B S M

    2010-08-01

    The reactions of oxidizing radicals ((*)OH, Br(2)(*-), and SO(4)(*-)) with -OH-, -CH(3)-, or -NH(2)-substituted indole chalcones and hydroxy benzenoid chalcones were studied by radiation and quantum chemical methods. The (*)OH radical was found to react by addition at diffusion-controlled rates (k = 1.1-1.7 x 10(10) dm(3) mol(-1) s(-1)), but Br(2)(*-) radical reacted by 2 orders of magnitude lower. Quantum chemical calculations at the B3LYP/6-31+G(d,p) level of theory have shown that the (C2-OH)(*), (C11-OH)(*), and (C10-OH)(*) adducts of the indole chalcones and the (C7-OH)(*) and (C8-OH)(*) adducts of the hydroxy benzenoid chalcones are more stable with DeltaH = -39 to -28 kcal mol(-1) and DeltaG = -32 to -19 kcal mol(-1). This suggests that (*)OH addition to the alpha,beta-unsaturated bond is a major reaction channel in both types of chalcones and is barrierless. The stability and lack of dehydration of the (*)OH adducts arise from two factors: strong frontier orbital interaction due to the low energy gap between interacting orbitals and the negligible Coulombic repulsion due to small absolute values of Mulliken charges. The transient absorption spectrum measured in the (*)OH radical reaction with all the indole chalcone derivatives exhibited a maximum at 390 nm, which is in excellent agreement with the computed value (394 nm). The formation of three phenolic products under steady-state radiolysis is in line with the three stable (*)OH adducts predicted by theory. Independent of the substituent, identical spectra (lambda(max) = 330-360 and approximately 580 nm) were obtained on one-electron oxidation of the three indole chalcones. MO calculations predict the deprotonation from the -NH group is more efficient than from the substituent due to the larger electron density on the N1 atom forming the chalcone indolyl radical. Its reduction potential was determined to be 0.56 V from the ABTS(*-)/ABTS(2-) couple. In benzenoid chalcones, the (*)OH adduct spectrum is

  15. Complexation of tetrandrine with calcium ion probed by various spectroscopic methods and molecular modeling

    NASA Astrophysics Data System (ADS)

    Stanculescu, Ioana; Mandravel, Cristina; Landy, David; Woisel, Patrice; Surpateanu, Gheorghe

    2003-07-01

    The formation of the complex between tetrandrine and the calcium ion, in solution, was studied using FTIR, UV-Vis, 1H NMR, 13C NMR and electrospray mass spectroscopy spectroscopic methods and molecular modeling. The calcium salts used were: Ca(ClO 4) 2·4H 2O and Ca(Picrate) 2 in the solvents: acetonitrile (CH 3CN), deuterated acetonitrile (CD 3CN) and tetrahydrofurane (THF). The determined complex stability constant was: 20277±67 dm 3 mol -1 and corresponding free energy Δ G0=-5.820±0.002 kcal mol -1. The molecular simulation of the complex formation with the MM3 Augmented force field integrated in CAChe provided useful data about its energy. Combining the experimental results and molecular modeling we propose a model for the structure of tetrandrine-Ca complex with an eight coordinated geometry.

  16. 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.

  17. 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

  18. Experimental calibration of the phlogopite fluorimeter at 500-700 °C and 1-4 kbar, and estimated HF concentrations of fluids associated with marble: Some examples

    NASA Astrophysics Data System (ADS)

    Aksyuk, A. M.; Zhukovskaya, T. N.

    1994-10-01

    Fluorine distribution between (OH,F)-phlogopite and hydrothermal fluid has been experimentally investigated at 500-700°C and 1-4 kbar. Initial phlogopite compositions and HF concentrations in the HF-H 2O fluid were varied from OH-phlogopite to F-phlogopite and from 0.001 to 0.1 mol/kg of H 2O, respectively. Compositions of both phlogopite and solution were measured after the runs. The experimental data yield the following equation for the phlogopite fluorimeter: log M T,PHF = X Mg[log (X F/(1 - X F)) - 1722/T(K) - 0.2112] + log α H 2O , where M T,PHF is a concentration in the fluid in mol/dm 3 at temperature and pressure of interest; X Mg and X F are, respectively, the mole fractions of Mg and F in the octahedral and hydroxyl sites of phlogopite; α H 2O is a water activity in fluid expressed as γ H 2O X H 2O , where X H 2O is a mole fraction and γ is a activity coefficient of water at T-P of fluid. The HF concentrations in natural fluids estimated by the fluorimeter equation range from 0.9·10 -3 to 1.4·10 -2 mol/dm 3 for phlogopite formation in marbles of different localities: Adirondack Mountains (USA), Cairo del Diablo (Central Spain), Aldan Shield and Pribaikal'ye (Russia), and southwestern Pamir Mountains (Tajikistan).

  19. 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.

  20. 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

  1. Specific chiral sensing of amino acids using induced circularly polarized luminescence of bis(diimine)dicarboxylic acid europium(III) complexes.

    PubMed

    Okutani, Kazuhiro; Nozaki, Koichi; Iwamura, Munetaka

    2014-06-01

    The circularly polarized luminescence (CPL) from [Eu(pda)2](-) (pda = 1,10-phenanthroline-2,9-dicarboxylic acid) and [Eu(bda)2](-) (bda = 2,2'-bipyridine-6,6'-dicarboxylic acid) in aqueous solutions containing various amino acids was investigated. The europium(III) complexes exhibited bright-red luminescence assignable to the f-f transition of the Eu(III) ion when irradiated with UV light. Although the luminescence was not circularly polarized in the solid state or in aqueous solutions, in accordance with the achiral crystal structure, the complexes exhibited detectable induced CPL (iCPL) in aqueous solutions containing chiral amino acids. In the presence of L-pyrrolidonecarboxylic acid, both [Eu(pda)2](-) and [Eu(bda)2](-) showed similar iCPL intensity (glum ∼ 0.03 for the (5)D0 → (7)F1 transition at 1 mol·dm(-3) of the amino acid). On the other hand, in the presence of L-histidine or L-arginine, [Eu(pda)2](-) exhibited intense CPL (glum ∼ 0.08 for the (5)D0 → (7)F1 transition at 0.10 mol·dm(-3) of the amino acid), whereas quite weak CPL was observed for [Eu(bda)2](-) under the same conditions (glum < 0.01). On the basis of analysis of the iCPL intensities in the presence of 12 amino acids, [Eu(pda)2](-) was found to be a good chiral CPL probe with high sensitivity (about 10(-2) mol·dm(-3)) and high selectivity for L-histidine at pH 3 and for L-arginine at pH 7. The mechanism of iCPL was evaluated by analysis of the fine structures in the luminescence spectra and the amino acid concentration dependence of glum. For the [Eu(pda)2](-)-histidine/arginine systems, the europium(III) complexes possess coordination structures similar to that in the crystal with slight distortion to form a chiral structure due to specific interaction with two zwitterionic amino acids. This mechanism was in stark contrast to that of the europium(III) complex-pyrrolidonecarboxylic acid system in which one amino acid coordinates to the Eu(III) ion to yield an achiral coordination

  2. Radiation effect on poly ( p-sodium styrene sulphonate) of different degrees of polymerization in aqueous solution: pulse radiolysis and steady state study

    NASA Astrophysics Data System (ADS)

    Bhardwaj, Y. K.; Mohan, H.; Sabharwal, S.; Mukherjee, T.

    2001-09-01

    Radiation induced effects on poly ( p-sodium styrene sulphonate) (PSSS) of two molecular weights, namely 10 6 and 70,000 in aqueous solution have been investigated by steady state and pulse radiolysis (PR) techniques. The reactions of primary radicals of water radiolysis such as OH radical, e aq-, H atom, some oxidizing radicals like N 3rad , Cl 2rad - and SO 4rad - and reducing species like CO 2rad - with PSSS have been investigated. The results indicate that the reactivity of these species towards PSSS is a function of molecular weight of PSSS. The absorption spectra of transient species produced when dilute aqueous solutions of PSSS of different molecular weights are subjected to pulse radiolysis have been compared. Rate constants for the reaction of OH radical and H atom with PSSS have been evaluated both by competition kinetics method and by direct observation of build up of transient species. The results indicate that OH radical and H atom react with PSSS in different ways. Near neutral pH, the OH radical reacts with substituted pendant aromatic ring of the PSSS to form an adduct, with a rate constant of 5.5×10 8 and 1.1×10 9 dm 3 mol -1 s -1 for PSSS of molecular weights 10 6 and 70,000, respectively. H atom on the other hand abstracts H atom from the PSSS backbone as well as forms an adduct by reacting with aromatic ring. The rate constant values for reaction of aqueous electron with PSSS were found to be 5×10 7 dm 3 mol -1 s -1 ( Mw=10 6) and 2.2×10 8 dm 3 mol -1 s -1 ( Mw=70,000). The anion formed did not transfer electron to methyl viologen in the pH range of 6-10.5. The viscosity of the aqueous PSSS solution decreases with irradiation, up to doses of 1000 kGy indicating degradation of PSSS in this dose range. The PSSS of higher molecular weight is more prone to degradation. The chain scission is a function of dose rate, concentration of polymer and ambient of irradiation. At doses beyond ˜2500 kGy there is a sharp increase in viscosity of the PSSS

  3. Relationship between electrochemical potentials and substitution reaction rates of ferrocene-containing β-diketonato rhodium(I) complexes; cytotoxicity of [Rh(FcCOCHCOPh)(cod)].

    PubMed

    Conradie, Jeanet; Swarts, Jannie C

    2011-06-14

    A series of ferrocene-containing rhodium complexes of the type [Rh(FcCOCHCOR)(cod)] (cod = 1,5-cyclooctadiene) with R = CF(3), 1, (E(pa)(Rh) = 269; E(o)'(Fc) = 329 mV vs. Fc/Fc(+)), CCl(3), 2, (E(pa) = 256; E(o)' = 312 mV), CH(3), 3, (E(pa) = 177; E(o)' = 232 mV), Ph = C(6)H(5), 4, (E(pa) = 184; E(o)' = 237 mV), and Fc = ferrocenyl = (C(5)H(5))Fe(C(5)H(4)), 5, (E(pa) = 135; E(o)'(Fc1) = 203; E(o)'(Fc2) = 312 mV), have been studied electrochemically in CH(3)CN. Results indicated that the rhodium(I) centre is irreversibly oxidised to Rh(III) in a two-electron transfer process before the ferrocenyl fragment is reversibly oxidized in a one-electron transfer process. The peak anodic (oxidation) potential, E(pa), (in V vs. Fc/Fc(+)) of the rhodium core in 1-5 relates to k(2), the second-order rate constant for the substitution of (FcCOCHCOR)(-) with 1,10-phenanthroline in [Rh(FcCOCHCOR)(cod)] to form [Rh(phen)(cod)](+) in methanol at 25 °C with the equation lnk(2) = 39.5 E(pa)(Rh) - 3.69, while the formal oxidation potential of the ferrocenyl groups in 1-5 relates to k(2) by lnk(2) = 40.8 E(o)'(Fc)-6.34. Complex 4 (IC(50) = 28.2 μmol dm(-3)) was twice as cytotoxic as the free FcCOCH(2)COPh ligand having IC(50) = 54.2 μmol dm(-3), but approximately one order of magnitude less toxic to human HeLa neoplastic cells than cisplatin (IC(50) = 2.3 μmol dm(-3)). PMID:21423964

  4. Computer modelling of the chemical speciation of caesium, uranium(VI) and neptunium(V) in human duodenal fluids under fasting conditions.

    PubMed

    Jones, Paul W; Taylor, David M; Webb, Louise M; Williams, David R

    2002-08-01

    A model simulating the human duodenal contents under physiologically realistic, fasting conditions was developed using the joint expert speciation system (JESS) computer program and database and used to investigate the chemical speciation of caesium, uranium(VI) and neptunium(V). Over the pH range 5.0-9.0, and the concentration range 5 x 10(-15) x 10(-5) mol dm(-3), caesium was predicted to occur predominantly as the absorbable free monovalent cation Cs+ (approximately 95%) with species such as CsHPO4- and CsCl representing the remainder. The presence or absence of sulphate at 2.1 x 10(-3) mol dm(-3) did not influence the predicted speciation. Uranium was predicted to be present entirely as a soluble, highly charged species, both in the absence and in the presence of sulphate. Between pH 5.0 and approximately 6.5 the UO2H2(PO4)2(2-) predominated, above this pH carbonate species, either UO2(CO3)4(6-) or, possibly, UO2(CO3)5(8-). At pH 8.0, and in the presence of sulphate, neptunium(V) was predicted to exist solely as the tetrasulphate species, whilst in the absence of sulphate, an array of negatively charged soluble carbonate species predominated. Studies over the pH range 5.0-9.0 predicted the formation of a spectrum of negatively charged carbonate and phosphate species, approximately 40% of the total neptunium was predicted to be present as the electrically net-neutral species NpO2HCO3 at pH6.0, approximately 20% at pH 7.0, approximately 10% at pH 7.5 and approximately 1% at pH 8.0. The observed speciation patterns of uranium and neptunium did not change over the concentration range 5 x 10(-15) - 5 x 10(-5) mol dm(-3) and no solid species were predicted to occur under the conditions simulated. Whether the predicted electrically net-neutral neptunium species or the uranium pentacarbonate species do actually occur under true physiological conditions remains to be established. The observed speciation patterns for caesium and uranium are consistent with the observed

  5. Biogeochemical and microbiological characteristic of the pockmark sediments, the Gdansk Deep, The Baltic Sea

    NASA Astrophysics Data System (ADS)

    Pimenov, Nikolay; Kanapatskiy, Timur; Sivkov, Vadim; Toshchakov, Stepan; Korzhenkov, Aleksei; Ulyanova, Marina

    2016-04-01

    Comparison of the biogeochemical and microbial features was done for the gas-bearing and background sediments as well as near-bottom water of the Gdansk Deep, The Baltic Sea. Data were received in October, 2015 during 64th cruise of the R/V Akademik Mstislav Keldysh. Gas-bearing sediments were sampled within the known pockmark (Gas-Point, depth 94 m). Background sediments area (BG-Point, depth 86 m) was located several km off the pockmark area. The sulphate concentration in the pore water of the surface sediment layer (0-5 cm) of Gas-Point was 9,7 mmol/l, and sharply decreased with depth (did not exceed 1 mmol/l deeper than 50 cm). The sulphate concentration decrease at BG-Point also took place but was not so considerable. Sulphate concentration decrease is typical for the organic rich sediments of the high productive areas, both as for the methane seep areas. Fast sulphate depletion occurs due to active processes of its microbial reduction by consortium of the sulphate-reduction bacteria, which may use low-molecular organic compounds or hydrogen, formed at the different stages of the organic matter destruction; as well as within the process of the anaerobic methane oxidation by consortium of the methane-trophic archaea and sulphate-reduction bacteria. Together with sulphate concentration decrease the methane content increase, typical for the marine sediments, occurred. At the Gas-Point the methane concentration varied within 10 μmol/dm3 in the surface layer till its maximum at sediment horizon of 65 cm (5 mmol/dm3), and decreased to 1.5 mmol/dm3 at depth of 300 cm. The BG-Point maximum values were defined at sediment horizon 6 cm (2,6 μmol/dm3). Methane sulfate transition zone at the Gas-Point sediments was at 25-35 cm depth; whereas it was not defined at the BG-Point mud. High methane concentration in the gas-bearing sediments results in the formation of the methane seep from the sediments to the near-bottom water. So the Gas-Point near-bottom waters were

  6. Kinetics and mechanism of superoxide radical reactions with some biologically important compounds in aqueous solutions. Pulse radiolysis

    NASA Astrophysics Data System (ADS)

    Revina, A. A.; Amiragova, M. I.; Volod'ko, V. V.; Vannikov, A. V.

    Microsecond pulse radiolysis of oxygenated aqueous solutions containing 0.02 mol dm -3 sodium formate and 2 mmol dm -3 phosphate buffer at pH 7 was used to generate superoxide anion radicals. The influence of some biologically important compounds upon the rate of O ⨪2 decay was monitored spectrophotometrically in the range of 245-300 nm. Hematoporphyrin (HP), hemin C (HC), catalase (Cat), cobalt sulfophthalocyanine (CoTSPc) were studied. Among the investigated compounds only Cat was found to show a high catalytic efficiency towards the self-decay of O ⨪2. A red shift of O ⨪2 absorption band and slowing down of its decay were observed to take place by adding HP or CoTSPc to the solutions containing formate ions in excess. This effect is associated with the formation of a transient superoxo-complex. An appearance of an intermediate species with absorption maxima at 350 nm and half-life of about 2s was observed to accompany the superoxo-complex of CoTSPc decay. In the aerated solution of HP the intensity of absorbance at 260 nm was found to be independent of the presence of formate ions.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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

  15. 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

  16. [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

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Electrochemical cell design for the impedance studies of chlorine evolution at DSA anodes

    NASA Astrophysics Data System (ADS)

    Silva, J. F.; Dias, A. C.; Araújo, P.; Brett, C. M. A.; Mendes, A.

    2016-08-01

    A new electrochemical cell design suitable for the electrochemical impedance spectroscopy (EIS) studies of chlorine evolution on Dimensionally Stable Anodes (DSA®) has been developed. Despite being considered a powerful tool, EIS has rarely been used to study the kinetics of chlorine evolution at DSA anodes. Cell designs in the open literature are unsuitable for the EIS analysis at high DSA anode current densities for chlorine evolution because they allow gas accumulation at the electrode surface. Using the new cell, the impedance spectra of the DSA anode during chlorine evolution at high sodium chloride concentration (5 mol dm-3 NaCl) and high current densities (up to 140 mA cm-2) were recorded. Additionally, polarization curves and voltammograms were obtained showing little or no noise. EIS and polarization curves evidence the role of the adsorption step in the chlorine evolution reaction, compatible with the Volmer-Heyrovsky and Volmer-Tafel mechanisms.

  5. Electrochemical cell design for the impedance studies of chlorine evolution at DSA(®) anodes.

    PubMed

    Silva, J F; Dias, A C; Araújo, P; Brett, C M A; Mendes, A

    2016-08-01

    A new electrochemical cell design suitable for the electrochemical impedance spectroscopy (EIS) studies of chlorine evolution on Dimensionally Stable Anodes (DSA(®)) has been developed. Despite being considered a powerful tool, EIS has rarely been used to study the kinetics of chlorine evolution at DSA anodes. Cell designs in the open literature are unsuitable for the EIS analysis at high DSA anode current densities for chlorine evolution because they allow gas accumulation at the electrode surface. Using the new cell, the impedance spectra of the DSA anode during chlorine evolution at high sodium chloride concentration (5 mol dm(-3) NaCl) and high current densities (up to 140 mA cm(-2)) were recorded. Additionally, polarization curves and voltammograms were obtained showing little or no noise. EIS and polarization curves evidence the role of the adsorption step in the chlorine evolution reaction, compatible with the Volmer-Heyrovsky and Volmer-Tafel mechanisms.

  6. Role of charge transfer interaction and the chemical physics behind effective fulleropyrrolidine/porphyrin non-covalent interaction in solution.

    PubMed

    Mondal, Ashis; Santhosh, Kotni; Bauri, Ajoy; Bhattacharya, Sumanta

    2014-01-01

    The present paper reports the photophysical insights on supramolecular interaction of a monoporphyrin derivative, namely, 1, with C60 pyrrolidine tris-acid ethyl ester (PyC60) in toluene and benzonitrile. The ground state interaction between PyC60 and 1 is facilitated through charge transfer interaction. Both UV-Vis and steady state measurements elicit almost similar magnitude of binding constant for the PyC60/1 complex in toluene and benzonitrile, viz., 6825 and 6540 dm(3 )mol(-1), respectively. Life time measurement evokes that rate of charge separation is fast in benzonitrile. Both hybrid-DFT and DFT calculations provide very good support in favor of electronic charge-separation in PyC60/1 system in vacuo.

  7. The density, viscosity and structural properties of aqueous ethambutol hydrochloride solutions

    NASA Astrophysics Data System (ADS)

    Deosarkar, S. D.; Puyad, A. L.; Kalyankar, T. M.

    2012-05-01

    Ethambutol (EMB) is a bacteriostatic antimycobacterial drug prescribed to treat tuberculosis. It is bacteriostatic against actively growing TB bacilli. The density and viscosity of aqueous ethambutol hydrochloride solutions have been studied at 298.15, 301.15 and 304.15 K and at different concentrations (0.255, 0.168, 0.128, 0.087, 0.041, and 0.023 mol dm-3). The apparent molar volume of these solutions for different temperatures and concentrations was calculated from the density data. The relative viscosities of drug solutions have been analysed by Jones-Dole equation. The limiting apparent molar volumes have been evaluated for different temperatures. The different properties have been used to study structural properties, structure formation and breaking properties of drug and solute-solvent interactions in solutions.

  8. Flue gas treatment for SO2 removal with air-sparged hydrocyclone technology.

    PubMed

    Bokotko, Romuald P; Hupka, Jan; Miller, Jan D

    2005-02-15

    Laboratory results from an initial study on the removal of SO2 from gas mixtures are reported using air-sparged hydrocyclone (ASH) technology. Tap water and alkaline solutions were used for absorption, and the influence of gas flow rate, water flow rate, and length of the ASH unit were investigated. The research results indicate thatthe air-sparged hydrocyclone can be used as a highly efficient absorber for SO2 emissions. The ASH allows for 97% SO2 removal using water alone for sulfur dioxide content in the gas phase of 5 g/m3. All SO2 is removed in weakly alkaline solution (0.01 mol NaOH/dm3).

  9. Radiolysis of aqueous solutions of acetic acid in the presence of Na-montmorillonite

    NASA Technical Reports Server (NTRS)

    Navarro-Gonzalez, R.; Negron-Mendoza, A.; Ramos, S.; Ponnamperuma, C.

    1990-01-01

    The gamma-irradiation of 0.8 mol dm-3 aqueous, oxygen-free acetic acid solutions was investigated in the presence or absence of Na-montmorillonite. H2, CH4, CO, CO2, and several polycarboxylic acids were formed in all systems. The primary characteristics observed in the latter system were: (1) Higher yield of the decomposition of acetic acid; (2) Lower yield of the formation of polycarboxylic acids; (3) No effect on the formation of methane; (4) Higher yield of the formation of carbon dioxide; and (5) The reduction of Fe3+ in the octahedral sites of Na-montmorillonite. A possible reaction scheme was proposed to account for the observed changes. The results are important in understanding heterogeneous processes in radiation catalysis and might be significant to prebiotic chemistry.

  10. Solute effects on the interaction between water and ethanol in aged whiskey.

    PubMed

    Nose, Akira; Hojo, Masashi; Suzuki, Mika; Ueda, Tadaharu

    2004-08-25

    The hydrogen-bonding structure of water-ethanol in whiskey was examined on the basis of (1)H NMR chemical shifts of the OH of water and ethanol. Phenolic acids and aldehydes (gallic, vanillic, and syringic acids; vanillin and syringaldehyde) exhibited their structure-making effects regardless of the presence or absence of 0.1 or 0.2 mol dm(-3) acetic acid. The OH-proton chemical shifts were measured for 32 malt whiskey samples of a distillery, aged for 0-23 years in five different types of casks. The OH-proton chemical shift values of the whiskies shifted toward the lower field in proportion to their contents of total phenols. It can be concluded that the strength of the hydrogen bonding in aged whiskies is directly predominated by acidic and phenolic components gained in oak wood casks and not dependent on just the aging time.

  11. Ionizing radiation induced degradation of monuron in dilute aqueous solution

    NASA Astrophysics Data System (ADS)

    Kovács, Krisztina; He, Shijun; Míle, Viktória; Földes, Tamás; Pápai, Imre; Takács, Erzsébet; Wojnárovits, László

    2016-07-01

    The decomposition of monuron was investigated in dilute aqueous solutions using pulse radiolysis and γ-radiolysis in order to identify the intermediates and final products. The main reaction takes place between monuron and the hydroxyl radicals yielding hydroxycyclohexadienyl type radicals with a second order rate constant of (7.4±0.2)×109 mol-1 dm3 s-1. In •OH reactions, the aminyl and phenoxyl radicals may also form. Dechlorination was observed in both hydroxyl radical and hydrated electron reactions. The •OH induced dechlorination reactions are suggested to occur through OH substitution or phenoxyl radical formation. The rate of oxidation is very high in the presence of dissolved oxygen. Some of the results are also supported by quantum chemical calculations.

  12. Synthesis of novel amorphous calcium carbonate by sono atomization for reactive mixing.

    PubMed

    Kojima, Yoshiyuki; Kanai, Makoto; Nishimiya, Nobuyuki

    2012-03-01

    Droplets of several micrometers in size can be formed in aqueous solution by atomization under ultrasonic irradiation at 2 MHz. This phenomenon, known as atomization, is capable of forming fine droplets for use as a reaction field. This synthetic method is called SARM (sono atomization for reactive mixing). This paper reports on the synthesis of a novel amorphous calcium carbonate formed by SARM. The amorphous calcium carbonate, obtained at a solution concentration of 0.8 mol/dm(3), had a specific surface area of 65 m(2)/g and a composition of CaCO(3)•0.5H(2)O as determined using thermogravimetric/differential thermal analysis (TG-DTA). Because the ACC had a lower hydrate composition than conventional amorphous calcium carbonate (ACC), the ACC synthesized in this paper was very stable at room temperature.

  13. Electrochemical Behavior of Titanium(II) Ion in a Purified Calcium Chloride Melt

    NASA Astrophysics Data System (ADS)

    Kang, Min Ho; Song, Jianxun; Zhu, Hongmin; Jiao, Shuqiang

    2014-09-01

    Cyclic voltammetry, chronopotentiometry, and square wave voltammetry were used to investigate electrochemical behavior of Ti(II) ion in a purified CaCl2 melt at a temperature of 1173 K (900 °C). The result indicated that the cathodic reduction of Ti(II) ion in the melt was a one-step quasi-reversible process controlled by the diffusion. The diffusion coefficient was determined in a CaCl2-TiCl(0.5 mol/dm3) at 1173 K (900 °C). The work also demonstrated the feasibility of producing metallic titanium in the as-prepared CaCl2-TiCl2 melts through galvanostatic electrolysis.

  14. Electrochemical Behavior of Titanium(II) Ion in a Purified Calcium Chloride Melt

    NASA Astrophysics Data System (ADS)

    Kang, Min Ho; Song, Jianxun; Zhu, Hongmin; Jiao, Shuqiang

    2015-02-01

    Cyclic voltammetry, chronopotentiometry, and square wave voltammetry were used to investigate electrochemical behavior of Ti(II) ion in a purified CaCl2 melt at a temperature of 1173 K (900 °C). The result indicated that the cathodic reduction of Ti(II) ion in the melt was a one-step quasi-reversible process controlled by the diffusion. The diffusion coefficient was determined in a CaCl2-TiCl(0.5 mol/dm3) at 1173 K (900 °C). The work also demonstrated the feasibility of producing metallic titanium in the as-prepared CaCl2-TiCl2 melts through galvanostatic electrolysis.

  15. Oxidation of cinnamic acid derivatives: A pulse radiolysis and theoretical study

    NASA Astrophysics Data System (ADS)

    Yadav, Pooja; Mohan, Hari; Maity, Dilip Kumar; Suresh, Cherumuttathu H.; Rao, B. S. Madhav

    2008-07-01

    Second order rate constants in the range of ( k = 1.6-4.5) × 10 9 dm 3 mol -1 s -1 were obtained for the rad OH induced oxidation of nitro- and methoxycinnamic acid derivatives in neutral solutions using pulse radiolysis. The transient absorption spectra exhibited a broad peak around 360-410 nm in o-methoxy, o- and p-nitrocinnamates or two peaks around 310-330 and 370-410 nm in other isomers. Quantum chemical calculations revealed that addition of rad OH to olefinic moiety yielded considerably more stable structures than ring addition products and the para system among the latter is the most stable. Spin density analysis suggested that olefinic adducts retained the aromaticity in contrast to its loss in ring rad OH adducts. An excellent linear correlation between the relative stabilities of the rad OH adducts (after accounting for the aromatic stabilization in olefinic adducts) and the maximum Sd values is also obtained.

  16. Contribution to diagnostics/prognostics of tuberculosis in children. I. New methods of assaying zinc and simultaneously copper and zinc in diluted sera by flame atomic-absorption spectrometry.

    PubMed

    Luterotti, Svjetlana; Kordić, Tončica Vukman; Dodig, Slavica

    2015-09-01

    In an attempt to provide a reliable status of metal ions in children, new methods of analysis of children's sera are proposed. New flame atomic-absorption spectrometric (FAAS) methods are simple, cost- and time-effective and, above all, labor-, reagent- and sample-saving. Two methods were suggested: method A for simultaneous determination of Cu and Zn from 5-fold diluted sera, and method B, for assaying zinc alone in 10-fold diluted samples. Both methods are based on a single-step sample pretreatment (deproteinization with 3 mol dm-3 HCl). Method A uses a single-step calibration with a mixed standard. The main advantage of method B is an additional reduction in sample consumption. Both methods were fully validated against reference methods. Accuracy, sensitivity and precision have proven them to be comparable to the reference methods in terms of analytical performance, and applicable to analyses of children's sera.

  17. Decomposition of 14C containing organic molecules released from radioactive waste by gamma-radiolysis under repository conditions

    NASA Astrophysics Data System (ADS)

    Kani, Yuko; Noshita, Kenji; Kawasaki, Toru; Nasu, Yuji; Nishimura, Tsutomu; Sakuragi, Tomofumi; Asano, Hidekazu

    2008-04-01

    Decomposition of 14C containing organic molecules into an inorganic compound has been investigated by γ-ray irradiation experiments under simulated repository conditions for radioactive waste. Lower molecular weight organic acids, alcohols, and aldehydes leached from metallic waste are reacted with OH radicals to give carbonic acid. A decomposition efficiency that expresses consumption of OH radicals by decomposition reaction of organic molecules is proposed. Decomposition efficiency increases with increasing concentration of organic molecules (1×10 -6-1×10 -3 mol dm -3) and is not dependent on dose rate (10-1000 Gy h -1). Observed dependence indicates that decomposition efficiency is determined by reaction probability of OH radicals with organic molecules.

  18. Potentiometric determination of potassium cations using a nickel(II) hexacyanoferrate-modified electrode.

    PubMed

    Mortimer, R J; Barbeira, P J; Sene, A F; Stradiotto, N R

    1999-06-14

    Electroactive nickel(II) hexacyanoferrate (NiHCF) thin film modified electrodes are effective potentiometric sensors for the determination of potassium ions. The NiHCF films are deposited onto glassy carbon electrodes by repetitive potential cycling in K(3)Fe(CN)(6)/NaNO(3)/Ni(NO(3))(2) solution. The modified electrodes exhibit a linear response to potassium ions in the concentration range 1x10(-3) to 2.0 mol dm(-3), with a near-Nernstian slope (45-49 mV per decade) at 25 degrees C. In the determination of potassium ion in syrups used for treatment of potassium deficiency, the NiHCF-modified electrode gave comparable results to those obtained using flame emission spectrophotometry. PMID:18967597

  19. Concentration dependences of density, viscosity, refractive index, and other derived properties of metoclopramide aqueous solutions at 303.15 K

    NASA Astrophysics Data System (ADS)

    Sawale, R. T.; Deosarkar, S. D.; Kalyankar, T. M.

    2015-07-01

    Density ( ρ), viscosity ( η) and refractive index ( n D) of an antiemetic drug metoclopramide (4-amino-5-chloro- N-(2-(diethylamino)ethyl)-2-methoxybenzamide hydrochloride) solutions containing amino acids (glycine, D-alanine, L-cystine and L-histidine) were measured in the concentration range 0.01-0.17 mol/dm3 at 303.15 K. The apparent molar volume (φv) of this drug in aqueous amino acid solutions was calculated from the density data and fitted to the Massons relation, and the partial molar volume φ{v/0} of the drug was determined graphically. The partial molar volumes of transfer (Δtrφ{v/0}) of drug at infinite dilution from pure water to aqueous amino acid solutions were calculated and interpreted in terms of different interactions between the drug and amino acids.

  20. Role of charge transfer interaction and the chemical physics behind effective fulleropyrrolidine/porphyrin non-covalent interaction in solution.

    PubMed

    Mondal, Ashis; Santhosh, Kotni; Bauri, Ajoy; Bhattacharya, Sumanta

    2014-01-01

    The present paper reports the photophysical insights on supramolecular interaction of a monoporphyrin derivative, namely, 1, with C60 pyrrolidine tris-acid ethyl ester (PyC60) in toluene and benzonitrile. The ground state interaction between PyC60 and 1 is facilitated through charge transfer interaction. Both UV-Vis and steady state measurements elicit almost similar magnitude of binding constant for the PyC60/1 complex in toluene and benzonitrile, viz., 6825 and 6540 dm(3 )mol(-1), respectively. Life time measurement evokes that rate of charge separation is fast in benzonitrile. Both hybrid-DFT and DFT calculations provide very good support in favor of electronic charge-separation in PyC60/1 system in vacuo. PMID:24291433

  1. Impact of electrolyte composition on the performance of the zinc-cerium redox flow battery system

    NASA Astrophysics Data System (ADS)

    Nikiforidis, Georgios; Berlouis, Léonard; Hall, David; Hodgson, David

    2013-12-01

    The zinc-cerium redox flow battery has the highest open circuit cell voltage (Ecell = 2.4 V) of all the common redox flow battery (RFB) systems being investigated. In this paper, carbon polymer composite materials based on polyvinyl ester and polyvinylidene difluoride are investigated as the negative electrode for this RFB system. Electrolyte composition, particularly on the negative side, is found to play a key role in maintaining high (˜90%) coulombic efficiencies for the different charge durations, from 10 min to 4 h, examined. Energy efficiencies >60% are obtained for temperatures in the range 45 °C-55 °C when the zinc ion concentration in the methanesulfonic acid electrolyte is 2.5 mol dm-3. No dependence of the energy efficiency on the flow velocity is found, over the range 7.5 cm s-1-13.5 cm-1.

  2. Protonation and complex formation of 5-sulfosalicylate in NaCl, CaCl2 and MgCl2 aqueous media. Speciation in synthetic seawater.

    PubMed

    Foti, Claudia; Gianguzza, Antonio; Orecchio, Santino; Piazzese, Daniela

    2002-01-01

    The binding capacity of 5-sulfosalicylic acid (ssa) towards cationic macro-components of natural waters has been investigated in different ionic media (NaCl, MgCl2 and CaCl2 aqueous solutions) and in the ionic strength range 0 < or = I < or = 1 mol dm-3. In order to contribute to the speciation of this multi-sites ligand, measurements have been carried out also in a synthetic seawater (SSWE) containing the major components of seawater (Na+, K+, Ca2+, Mg2+, Cl- and SO4(2-)). Measurements have been performed by potentiometry ([H+]-glass electrode), at t = 25 degrees C. A critical analysis on the experimental and literature data is also given.

  3. Ruthenium(III) catalyzed oxidation of sulfanilic acid by diperiodatocuprate(III) in aqueous alkaline medium. A kinetic and mechanistic approach

    NASA Astrophysics Data System (ADS)

    Munavalli, D. S.; Patil, R. K.; Chimatadar, S. A.; Nandibewoor, S. T.

    2009-12-01

    The kinetics of ruthenium(III) catalyzed oxidation of sulfanilic acid by diperiodatocuprate(III) (DPC) in alkaline medium at a constant ionic strength of (0.50 mol dm-3) has been studied spectrophoto-metrically. The reaction between sulfanilic acid and DPC in alkaline medium exhibits 1: 4 stoichiometry (sulfanilic acid: DPC). The reaction is first order with respect to [DPC] and [RuIII] and has less than unit order both in [sulfanilic acid] and [alkali]. The active species of catalyst and oxidant have been identified. Intervention of free radicals was observed in the reaction. The main products were identified by spot test and IR. Probable mechanism is proposed and discussed. The reaction constants involved in the different steps of the mechanism are calculated. The activation parameters with respect to the slow step of the mechanism are computed and discussed. Thermodynamic quantities are also determined.

  4. Solute effects on the interaction between water and ethanol in aged whiskey.

    PubMed

    Nose, Akira; Hojo, Masashi; Suzuki, Mika; Ueda, Tadaharu

    2004-08-25

    The hydrogen-bonding structure of water-ethanol in whiskey was examined on the basis of (1)H NMR chemical shifts of the OH of water and ethanol. Phenolic acids and aldehydes (gallic, vanillic, and syringic acids; vanillin and syringaldehyde) exhibited their structure-making effects regardless of the presence or absence of 0.1 or 0.2 mol dm(-3) acetic acid. The OH-proton chemical shifts were measured for 32 malt whiskey samples of a distillery, aged for 0-23 years in five different types of casks. The OH-proton chemical shift values of the whiskies shifted toward the lower field in proportion to their contents of total phenols. It can be concluded that the strength of the hydrogen bonding in aged whiskies is directly predominated by acidic and phenolic components gained in oak wood casks and not dependent on just the aging time. PMID:15315370

  5. Chemical physics behind formation of effective and selective non-covalent interaction between fullerenes (C60 and C70) and a designed chiral monoporphyrin in solution

    NASA Astrophysics Data System (ADS)

    Ray, Anamika; Banerjee, Shrabanti; Bauri, Ajoy K.; Bhattacharya, Sumanta

    2016-02-01

    The present letter extricates the chemical physics behind non-covalent interaction between fullerenes (C60 and C70) and a designed chiral monoporphyrin molecule (1) in toluene. Steady state fluorescence studies on complex formation reveal higher binding constant (K) for C70/1 complex, i.e., K = 16,020 dm3 mol-1, and very good selectivity of binding, viz., KC70/1/KC60/1 ∼ 10.0. Time-resolved fluorescence study elicits role of static quenching mechanism behind photoexcited decay of 1* in presence of fullerene. Density functional theoretical calculations in vacuo validates the strong complexation between C70 and 1 and establishes the side-on binding motif of C70 towards 1 during complexation.

  6. The use of modified divinylbenzene-polystyrene resins in the separation of fermentation products. A case study utilizing amino acids and a dipeptide.

    PubMed

    Casillas, J L; Addo-Yobo, F; Kenney, C N; Aracil, J; Martínez, M

    1992-01-01

    The adsorption of phenylalanine, aspartic acid, asparagine and aspartame from phosphate-buffered aqueous solutions with modified divinyl-benzene-polystyrene resins has been investigated using high pressure liquid chromatography (HPLC). The pH studied was 2.8, the temperature range was 293-313 K and the ionic strength was maintained at 1.0 mol dm-3. Over the range of variables investigated, the adsorption isotherms are linear and may be characterized by temperature and pH-dependent apparent adsorption equilibrium constants, characteristic of the resin-adsorbate system. By studying the dependence on temperature of this adsorption constant, heats of adsorption and entropy of adsorption have been estimated. In terms of the heat liberated on adsorption, the amino acids and a dipeptide can be ranked thus: aspartame > phenylalanine > aspartic acid > asparagine.

  7. Selective extraction of palladium(II) with theophylline derivatives.

    PubMed

    Kaikake, K; Baba, Y

    2001-03-01

    Theophylline derivatives with some kinds of alkyl chains were synthesized and used in extraction experiments involving metal ions. Theophylline derivatives have exhibited a high selectivity for palladium over other precious metals and base metals. The extraction of palladium from acidic chloride media has been investigated using theophylline derivatives (= RN) as extractants. Palladium(II) was found to be extracted with 7-octyltheophylline according to the following reaction: PdCl2 + 2RN <==> PdCl2(RN)2. The extraction equilibrium constant was determined to be K = 2.67 x 10(8) ( moldm(-3))(-2). In addition, the stripping of palladium was performed to an extent of 100% by a single batchwise treatment with a 1.0 mol dm(-3) ammonia solution. The stoichiometric relation in the extraction of palladium was supported by an analysis using mass spectrometry.

  8. Properties of graphite-stainless steel composite in bipolar plates in simulated anode and cathode environments of PEM fuel cells

    NASA Astrophysics Data System (ADS)

    Włodarczyk, Renata

    2014-09-01

    The use of a graphite-stainless steel composite as bipolar plates (BP) in polymer electrolyte membrane fuel cells (PEMFCs) has been evaluated. The study covers measurements of mechanical properties, microstructural examination, analysis of surface profile, wettability, porosity and corrosion resistance of the composite. The corrosion properties of the composite were examined in 0.1 mol·dm-3 H2SO4 + 2 ppm F- saturated with H2 or with O2 and in solutions with different pH: in Na2SO4+ 2 ppm F- (pH = 1.00, 3.00, 5.00) at 80 °C. The performed tests indicate that the graphite modified with stainless steel can be a good choice to be used as a bipolar plate in PEM fuel cells.

  9. Metal complexes of salicylhydroxamic acid (H2Sha), anthranilic hydroxamic acid and benzohydroxamic acid. Crystal and molecular structure of [Cu(phen)2(Cl)]Cl x H2Sha, a model for a peroxidase-inhibitor complex.

    PubMed

    O'Brien, E C; Farkas, E; Gil, M J; Fitzgerald, D; Castineras, A; Nolan, K B

    2000-04-01

    Stability constants of iron(III), copper(II), nickel(II) and zinc(II) complexes of salicylhydroxamic acid (H2Sha), anthranilic hydroxamic acid (HAha) and benzohydroxamic acid (HBha) have been determined at 25.0 degrees C, I=0.2 mol dm(-3) KCl in aqueous solution. The complex stability order, iron(III) > copper(II) > nickel(II) approximately = zinc(II) was observed whilst complexes of H2Sha were found to be more stable than those of the other two ligands. In the preparation of ternary metal ion complexes of these ligands and 1,10-phenanthroline (phen) the crystalline complex [Cu(phen)2(Cl)]Cl x H2Sha was obtained and its crystal structure determined. This complex is a model for hydroxamate-peroxidase inhibitor interactions.

  10. Electrochemical cell design for the impedance studies of chlorine evolution at DSA(®) anodes.

    PubMed

    Silva, J F; Dias, A C; Araújo, P; Brett, C M A; Mendes, A

    2016-08-01

    A new electrochemical cell design suitable for the electrochemical impedance spectroscopy (EIS) studies of chlorine evolution on Dimensionally Stable Anodes (DSA(®)) has been developed. Despite being considered a powerful tool, EIS has rarely been used to study the kinetics of chlorine evolution at DSA anodes. Cell designs in the open literature are unsuitable for the EIS analysis at high DSA anode current densities for chlorine evolution because they allow gas accumulation at the electrode surface. Using the new cell, the impedance spectra of the DSA anode during chlorine evolution at high sodium chloride concentration (5 mol dm(-3) NaCl) and high current densities (up to 140 mA cm(-2)) were recorded. Additionally, polarization curves and voltammograms were obtained showing little or no noise. EIS and polarization curves evidence the role of the adsorption step in the chlorine evolution reaction, compatible with the Volmer-Heyrovsky and Volmer-Tafel mechanisms. PMID:27587166

  11. Removal of nickel from electroplating rinse waters using electrostatic shielding electrodialysis/electrodeionization.

    PubMed

    Dermentzis, Konstantinos

    2010-01-15

    Electrostatic shielding zones made of electrode graphite powder were used as a new type of ionic and electronic current sinks. Because of the local elimination of the applied electric field, voltage and current within the zones, ions are led inside them and accumulate there. The current sinks were implemented in electrostatic shielding electrodialysis of a simulated nickel plating rinse water containing 100 mg L(-1) nickel and electrodeionization of a 0.001 M NiSO(4) solution with simultaneous electrochemical regeneration of the ion exchange resin beds. Pure water was obtained with a Ni(2+) ion concentration of less than 0.1 mg L(-1) at a flow rate of 2.02 x 10(-4)dm(3)s(-1) diluate stream and a current density of 30 Am(-2).

  12. EIS and XPS investigations on the corrosion mechanism of ternary Zn-Co-Mo alloy coatings in NaCl solution

    NASA Astrophysics Data System (ADS)

    Winiarski, J.; Tylus, W.; Szczygieł, B.

    2016-02-01

    The changes in composition of the corrosion products of electrodeposited ternary Zn-Co-Mo alloy coatings on AISI 1015 steel during exposure to 0.5 mol dm-3 NaCl solution were investigated. XPS studies demonstrated that at the initial stage of corrosion on the surface of Zn-Co-Mo coating zinc hydroxide layer is formed. Hydroxyl groups react with chloride and carbonate ions which lead to the formation of zinc hydroxy carbonates and zinc hydroxy chlorides. The share of these compounds in the oxidation products is initially large. However, with time zinc hydroxy compounds slowly changes to zinc oxide, which is more stable corrosion product. It was estimated that after 24 h of exposure to NaCl solution nearly 60% of zinc detected on the surface of Zn-Co-Mo coating was present in the ZnO form, 18% in the form of zinc hydroxy chloride, and more than 21% as zinc hydroxy carbonate. XPS analyses revealed that the amount of zinc hydroxy chloride increases as the exposure time lengthens and it is significantly higher than at the surface of binary Zn-Co coating. The presence of crystalline zinc chloride hydroxide as a stable product of corrosion of ternary Zn-Co-Mo alloy coating in a 0.5 mol dm-3 NaCl solution was confirmed by XRD analysis. According to XRD and FTIR other zinc corrosion products like: ZnO, Zn(OH)2 and Zn5(CO3)2(OH)6 were also present. The results of XPS and EIS measurements allow us to assume that in the presence of Mo in the alloy, on the surface of ternary Zn-Co-Mo alloy (3.4 wt.% Co, 2.7 wt.% Mo) coating more zinc hydroxy chloride is formed, which favors higher corrosion resistance of this coating.

  13. Spectroscopic and theoretical investigations on effective and selective interaction of fullerenes C60 and C70 with a derivatized Zn-phthalocyanine: stabilization of charge-recombined state by side-on approach of C70.

    PubMed

    Ray, A; Santhosh, K; Chattopadhyay, S; Samanta, A; Bhattacharya, S

    2010-05-01

    The photophysical aspects of noncovalently linked fullerenes C(60) and C(70) with a designed metallophthalocyanine, namely, zinc-2,3,9,10,16,17,23,24-octakis-(octyloxy)-29H,31H-phthalocyanine (1) have been investigated employing various spectroscopic tools such as UV-vis absorption spectrophotometry, steady state and time-resolved fluorescence, along with solution state IR measurements in toluene medium. The ground state interaction between fullerenes and 1 is first evidenced from UV-vis measurements. Binding constants (K) for the complexes of C(60) and C(70) with 1 are determined to be 13,235 and 27,670 dm(3) x mol(-1), respectively. Steady state fluorescence experiment reveals efficient quenching of the excited singlet state of 1 in presence of both C(60) and C(70). Emission studies reveal K values of 8945 and 19,175 dm(3) x mol(-1) for C(60)/1 and C(70)/1 complexes, respectively. The magnitude of K suggests that 1 preferentially binds C(70) in comparison to C(60) as average selectivity in K of C(70) over C(60) is enumerated to be 2.0. Time resolved emission measurements establish that C(70)/1 complex is stabilized much more in comparison to C(60)/1 complex in terms of charge recombination. Liquid IR studies provide very good support in favor of ground state complexation between fullerenes and 1. Molecular mechanics calculations at force field model and semiempirical calculations employing third parametric method substantiate the strong binding between C(70) and 1, and at the same time, determine the orientation of bound guest (here C(70)) within the cavity of 1.

  14. A transient method for measuring the DC streaming potential coefficient of porous and fractured rocks

    NASA Astrophysics Data System (ADS)

    Walker, E.; Glover, P. W. J.; Ruel, J.

    2014-02-01

    High-quality streaming potential coupling coefficient measurements have been carried out using a newly designed cell with both a steady state methodology and a new pressure transient approach. The pressure transient approach has shown itself to be particularly good at providing high-quality streaming potential coefficient measurements as each transient increase or decrease allows thousands of measurements to be made at different pressures to which a good linear regression can be fitted. Nevertheless, the transient method can be up to 5 times as fast as the conventional measurement approaches because data from all flow rates are taken in the same transient measurement rather than separately. Test measurements have been made on samples of Berea and Boise sandstone as a function of salinity (approximately 18 salinities between 10-5 mol/dm3 and 2 mol/dm3). The data have also been inverted to obtain the zeta potential. The streaming potential coefficient becomes greater (more negative) for fluids with lower salinities, which is consistent with existing measurements. Our measurements are also consistent with the high-salinity streaming potential coefficient measurements made by Vinogradov et al. (2010). Both the streaming potential coefficient and the zeta potential have also been modeled using the theoretical approach of Glover (2012). This modeling allows the microstructural, electrochemical, and fluid properties of the saturated rock to be taken into account in order to provide a relationship that is unique to each particular rock sample. In all cases, we found that the experimental data were a good match to the theoretical model.

  15. Experimental and modeling study on long-term alteration of compacted bentonite with alkaline groundwater

    NASA Astrophysics Data System (ADS)

    Yamaguchi, T.; Sakamoto, Y.; Akai, M.; Takazawa, M.; Iida, Y.; Tanaka, T.; Nakayama, S.

    The experimental and modeling studies were conducted on alteration of bentonite buffer materials. The dissolution rate of montmorillonite in, the diffusivity of hydroxide ions in and the hydraulic conductivity of compacted sand-bentonite mixtures were experimentally determined and formulated. Dissolution of montmorillonite followed the linear dependence on time under the employed experimental conditions of a (activity of hydroxide ions) of 0.04-0.57 mol dm -3 and temperatures of 50-170 °C. The slope gave the dissolution rate, RA (Mg m -3 s -1). The dissolution rate was a function of pH and temperature, T (K), and expressed as RA=3.5(a)1.4exp(-51 000/RT), where R is the gas constant. The effective diffusivity, De (m 2 s -1), of hydroxide ions was found to be in the order of 10 -10-10 -11 m 2 s -1 at 10-90 °C and expressed as De = 5.0 × 10 -7ε2.1 exp(-18 600/ RT) where ε is the porosity. The dependence of hydraulic conductivity, K (m s -1), of the sand-bentonite mixtures on the effective montmorillonite dry density, ρmont (Mg m -3), and on the ionic strength of the permeant, I (mol dm -3), was identified as K = 1.2 × 10 -7I1.510 -4.2 ρmont . A PHREEQC-based, coupled mass-transport/chemical-reaction code (MC-BENT) was developed for predicting hydraulic conductivity of the bentonite buffer by using the formulae for the dissolution rate, the effective diffusivity and the hydraulic conductivity. This code was able to reproduce observed changes in concentrations of major species and montmorillonite contents in the lab-scale experiments on the bentonite alteration, which is indicative of partial verification of our calculation.

  16. In situ monitoring of corrosion mechanisms and phosphate inhibitor surface deposition during corrosion of zinc-magnesium-aluminium (ZMA) alloys using novel time-lapse microscopy.

    PubMed

    Sullivan, James; Cooze, Nathan; Gallagher, Callum; Lewis, Tom; Prosek, Tomas; Thierry, Dominique

    2015-01-01

    In situ time-lapse optical microscopy was used to examine the microstructural corrosion mechanisms in three zinc-magnesium-aluminium (ZMA) alloy coated steels immersed in 1% NaCl pH 7. Preferential corrosion of MgZn(2) lamellae within the eutectic phases was observed in all the ZMA alloys followed by subsequent dissolution of Zn rich phases. The total extent and rate of corrosion, measured using time-lapse image analysis and scanning vibrating electrode technique (SVET) estimated mass loss, decreased as Mg and Al alloying additions were increased up to a level of 3 wt% Mg and 3.7 wt% Al. This was probably due to the increased presence of MgO and Al(2)O(3) at the alloy surface retarding the kinetics of cathodic oxygen reduction. The addition of 1 × 10(-2) mol dm(-3) Na(3)PO(4) to 1% NaCl pH 7 had a dramatic influence on the corrosion mechanism for a ZMA with passivation of anodic sites through phosphate precipitation observed using time-lapse image analysis. Intriguing rapid precipitation of filamentous phosphate was also observed and it is postulated that these filaments nucleate and grow due to super saturation effects. Polarisation experiments showed that the addition of 1 × 10(-2) mol dm(-3) Na(3)PO(4) to the 1% NaCl electrolyte promoted an anodic shift of 50 mV in open circuit potential for the ZMA alloy with a reduction in anodic current of 2.5 orders of magnitude suggesting that it was acting primarily as an anodic inhibitor supporting the inferences from the time-lapse investigations. These phosphate additions resulted in a 98% reduction in estimated mass loss as measured by SVET demonstrating the effectiveness of phosphate inhibitors for this alloy system.

  17. Determination of Cr(VI) in welding fumes by anion-exchange fast protein liquid chromatography with electrothermal atomic absorption spectrometric detection.

    PubMed

    Milacic, Radmila; Scancar, Janez; Tusek, Janez

    2002-02-01

    The applicability of an anion-exchange fast protein liquid chromatographic-electrothermal atomic absorption spectrometric procedure (FPLC-ETAAS) was investigated for the determination of Cr(VI) in welding fumes after alkaline extraction of aerosols loaded on filters. Gas tungsten arc welding (GTAW) of stainless steel was applied. Samples of welding fumes were collected during regular welding on polycarbonate membrane filters of 8 microm and 0.4 microm pore size (inhalable and respirable aerosols). Alkaline extraction (2% NaOH-3% Na2CO3) of filters in a heated ultrasonic bath was applied to leach Cr from the airborne particulate matter. 0.5 cm3 of sample extract was then injected onto an anion-exchange FPLC column. Tris-HCl buffer (0.005 mol dm(-3), pH 8.0) and the same buffer with NaCl (0.5 mol dm(-3)) were employed in gradient elution (15 min, flow rate 1 cm3 min(-1)). The separated Cr species were determined "off line" by ETAAS in 0.5 cm3 fractions. Cr(VI) was reproducibly and quantitatively eluted from 12.0 to 13.0 min with a maximum peak at 12.5 min. Good repeatability of measurement (+/-3.0%) of alkaline extracts was obtained for Cr(VI). The LOD (3s) was found to be 0.035 microg m(-3) Cr(VI), when 2 m3 of aerosols were collected on the filter. Validation of the procedure was performed by spiking alkaline extracts and by the analysis of standard reference material CRM 545, Cr(VI) in welding dust loaded on a filter. The technique was successfully applied for the determination of Cr(VI) in welding fumes.

  18. Selective recovery of minor trivalent actinides from high level liquid waste by R-BTP/SiO2-P adsorbents

    NASA Astrophysics Data System (ADS)

    Sano, Yuichi; Surugaya, Naoki; Yamamoto, Masahiko

    2010-03-01

    Concerning the selective recovery of minor trivalent actinides (MA(III) = Am(III) and Cm(III)) from high level liquid waste (HLLW) by extraction chromatography, adsorption and elution behaviours of MA(III) and fission products (FP) in a nitric acid media were studied using iHex-BTP/SiO2-P adsorbents, which is expected to show high adsorption affinity for MA(III) even in concentrated HNO3 solution, such as HLLW. In the batch experiments, Pd showed strong adsorption on iHex-BTP/SiO2-P adsorbents under any concentration of HNO3. The MA(III) and heavy Ln(III) (Sm(III), Eu(III) and Gd(III)) were also adsorbed at the condition of high HNO3 concentration, but they showed no adsorption under low HNO3concentration. The separation factor for MA(III)/heavy Ln(III) took the maximum value (over 100) at around 1mol/dm3 HNO3. It was difficult to elute MA(III) or heavy Ln(III) selectively by HNO3 from the iHex-BTP/SiO2-P adsorbents degradated by γ-ray irradiation. The chromatographic separation of real HLLW by an iHex-BTP/SiO2-P column showed that MA(III) could be recovered selectively by adjusting the acidity of the feed solution, i.e. HLLW, to 1mol/dm3 and using H2O as eluant. The adsorption of Pd(II) can be decreased by the addition of appropriate complexing reagents, e.g. DTPA, into HLLW without any effects on the MA(III) adsorption.

  19. Interaction Mode between Inclusion Complex of Vitamin K3 with γ- Cyclodextrin and Herring-Sperm DNA.

    PubMed

    Tang, Yan; Cai, Li; Xue, Kang; Wang, Chunling; Xiong, Xiaoli

    2016-05-01

    Methods including spectroscopy, electronic chemistry and thermodynamics were used to study the inclusion effect between γ-cyclodextrin (CD) and vitamin K3(K3), as well as the interaction mode between herring-sperm DNA (hsDNA) and γ-CD-K3 inclusion complex. The results from ultraviolet spectroscopic method indicated that VK3 and γ-CD formed 1:1 inclusion complex, with the inclusion constant Kf = 1.02 × 10(4) L/mol, which is based on Benesi-Hildebrand's viewpoint. The outcomes from the probe method and Scatchard methods suggested that the interaction mode between γ-CD-K3 and DNA was a mixture mode, which included intercalation and electrostatic binding effects. The binding constants were K (θ)25°C = 2.16 × 10(4) L/mol, and K(θ)37°C = 1.06 × 10(4) L/mol. The thermodynamic functions of the interaction between γ-CD-K3 and DNA were ΔrHm(θ) = -2.74 × 10(4) J/mol, ΔrSm(θ) = 174.74 J·mol(-1)K(-1), therefore, both ΔrHm(θ) (enthalpy) and ΔrSm(θ) (entropy) worked as driven forces in this action.

  20. [Annual change of phytoplankton ecological features in Fangchenggang Bay of Guangxi, South China].

    PubMed

    Zhuang, Jun-Lian; Xu, Ming-Ben; Zhang, Rong-Can; Chen, Bo

    2011-05-01

    In March, June, September, and December 2007, investigations were conducted on the species composition, dominant species, community structure, and abundance distribution of phytoplankton in the Fangchenggang Bay of Guangxi. Based on the investigation data, the phytoplankton abundance, biotic index, and their correlations with environmental factors were analyzed. A total of 138 species of 54 genera were identified, among which, 112 species belonged to 37 genera of diatoms, 21 species belonged to 12 genera of dinoflagellates, 2 species belonged to chrysophyta, 2 species belonged to chlorophyta, and 1 species belonged to cyanophyta. In whole year, the dominant species was Skeletonema costatum. The species number had a trend decreasing from the outer to the inner of the Bay and from spring to winter, while the cell abundance was decreased from the inner to the outer of the Bay. There was an obvious annual change in the cell abundance, being the highest (151.39 x 10(4) cells x dm(-3)) in summer (June) and the lowest (0.35 x 10(4) cells x dm(-3)) in winter (December). In spring, both the diversity and the species number were higher. Correlation analysis demonstrated that the distribution of phytoplankton community had definite correlations with water nutrient content, temperature and salinity. At the observation stations 1 and 2 in west Bay, due to the effects of Fangcheng River runoff and hydrodynamic forces such as tide, water salinity was lower and nutrient content was higher, and accordingly, S. costatum cells in summer could greatly reproduce, even result in high probability of red tide.

  1. [Annual change of phytoplankton ecological features in Fangchenggang Bay of Guangxi, South China].

    PubMed

    Zhuang, Jun-Lian; Xu, Ming-Ben; Zhang, Rong-Can; Chen, Bo

    2011-05-01

    In March, June, September, and December 2007, investigations were conducted on the species composition, dominant species, community structure, and abundance distribution of phytoplankton in the Fangchenggang Bay of Guangxi. Based on the investigation data, the phytoplankton abundance, biotic index, and their correlations with environmental factors were analyzed. A total of 138 species of 54 genera were identified, among which, 112 species belonged to 37 genera of diatoms, 21 species belonged to 12 genera of dinoflagellates, 2 species belonged to chrysophyta, 2 species belonged to chlorophyta, and 1 species belonged to cyanophyta. In whole year, the dominant species was Skeletonema costatum. The species number had a trend decreasing from the outer to the inner of the Bay and from spring to winter, while the cell abundance was decreased from the inner to the outer of the Bay. There was an obvious annual change in the cell abundance, being the highest (151.39 x 10(4) cells x dm(-3)) in summer (June) and the lowest (0.35 x 10(4) cells x dm(-3)) in winter (December). In spring, both the diversity and the species number were higher. Correlation analysis demonstrated that the distribution of phytoplankton community had definite correlations with water nutrient content, temperature and salinity. At the observation stations 1 and 2 in west Bay, due to the effects of Fangcheng River runoff and hydrodynamic forces such as tide, water salinity was lower and nutrient content was higher, and accordingly, S. costatum cells in summer could greatly reproduce, even result in high probability of red tide. PMID:21812311

  2. Electrodialytic Transport Properties of Anion-Exchange Membranes Prepared from Poly(vinyl alcohol) and Poly(vinyl alcohol-co-methacryloyl aminopropyl trimethyl ammonium chloride)

    PubMed Central

    Jikihara, Atsushi; Ohashi, Reina; Kakihana, Yuriko; Higa, Mitsuru; Kobayashi, Kenichi

    2012-01-01

    Random-type anion-exchange membranes (AEMs) have been prepared by blending poly(vinyl alcohol) (PVA) and the random copolymer-type polycation, poly(vinyl alcohol-co-methacryloyl aminopropyl trimethyl ammonium chloride) at various molar percentages of anion-exchange groups to vinyl alcohol groups, Cpc, and by cross-linking the PVA chains with glutaraldehyde (GA) solution at various GA concentrations, CGA. The characteristics of the random-type AEMs were compared with blend-type AEMs prepared in our previous study. At equal molar percentages of the anion exchange groups, the water content of the random-type AEMs was lower than that of the blend-type AEMs. The effective charge density of the random-type AEMs increased with increasing Cpc and reached a maximum value. Further, the maximum value of the effective charge density increased with increasing CGA. The maximum value of the effective charge density, 0.42 mol/dm3, was obtained for the random-type AEM with Cpc = 4.2 mol % and CGA = 0.15 vol %. A comparison of the random-type and blend-type AEMs with almost the same Cpc showed that the random-type AEMs had lower membrane resistance than the blend-type ones. The membrane resistance and dynamic transport number of the random-type AEM with Cpc = 6.0 mol % and CGA = 0.15 vol % were 4.8 Ω cm2 and 0.83, respectively. PMID:24958543

  3. Preparation of calcium hydroxyapatite nanoparticles using microreactor and their characteristics of protein adsorption.

    PubMed

    Kandori, Kazuhiko; Kuroda, Tomohiko; Togashi, Shigenori; Katayama, Erika

    2011-02-01

    The calcium hydroxyapatite Ca(10)(PO(4))(6)(OH)(2) (Hap) nanoparticles were prepared by using microreactor and employed these Hap nanoparticles to clarify the adsorption behavior of proteins. The size of Hap particles produced by the microreactor reduced in the order of a hardness of the reaction conditions for mixing Ca(OH)(2) and H(3)PO(4) aqueous solutions, such as flow rates of both solutions and temperature. Finally, the size of the smallest Hap nanoparticle became 2 × 15 nm(2), similar to that of BSA molecule (4 × 14 nm(2)). It is noteworthy that the smallest Hap nanoparticles still possesses rodlike shape, suggesting that particles are grown along c-axis even though the reactants mixed very rapidly in narrow channels of the microreactors. The X-ray diffraction patterns of the Hap nanoparticles revealed that the crystallinity of the materials produced by the microreactor is low. The FTIR measurement indicated that the Hap nanoparticles produced by microreactor were carbonate-substituted type B Hap, where the carbonate ions replace the phosphate ions in the crystal lattice. All the adsorption isotherms of acidic bovine serum albumin (BSA), neutral myoglobin (MGB), and basic lysozyme (LSZ) onto Hap nanoparticles from 1 × 10(-4) mol/dm(3) KCl solution were the Langmuirian type. The saturated amounts of adsorbed BSA (n(S)(BSA)) for the Hap nanoparticles produced by microreactor were decreased with decrease in the mean particle length, and finally it reduced to zero for the smallest Hap nanoparticles. Similar results were observed for the adsorption of LSZ; the saturated amounts of adsorbed LSZ (n(S)(LSZ)) also reduced to zero for the smallest Hap nanoparticles. However, in the case of MGB, the saturated mounts of adsorbed MGB (n(S)(MGB)) are also depressed with decreased in their particle size, but about half of MGB molecules still adsorbed onto the smallest Hap nanoparticles. This difference in the protein adsorption behavior was explained by the difference

  4. Thermodynamic and structural studies on the complexation of guanidino-appended α-cyclodextrin derivatives with p-nitrophenolate ion

    NASA Astrophysics Data System (ADS)

    Takezawa, Keita; Hirai, Tomoki; Yamamoto, Tatsuyuki; Yoshikiyo, Keisuke

    2016-03-01

    Thermodynamic parameters (ΔG, ΔH, and TΔS) for the complexation of mono(3-deoxy-3-guanidino-altro)-α-cyclodextrin (1) or mono(3-deoxy-3-guanidino)-α-CD (2) with p-nitrophenolate ion were determined by 1H NMR titration experiments in D2O solution containing 0.10 mol dm-3 Na2CO3-NaHCO3 at 298, 308, 318, and 328 K, to investigate the effect of the macro ring flexibility of 1 on the complexation with the planar guest. Both ΔH and TΔS values for the inclusion complexation of 1 with the guest (-39.6 kJ mol-1 and -23.3 kJ mol-1, respectively) decreased more than those for 2 with the guest (-27.6 kJ mol-1 and -10.0 kJ mol-1, respectively). This fact suggested that the degree of freedom of the guest and the flexibility of the macro ring of 1 were decreased by the tight binding of the guest in the manner of induced fit. The existence of anisotropic ring current effect by the guest on the 1H NMR signals for C(3)- and C(5)-H's of 1 confirmed that the molecular rotation of the guest is retarded in the complex of 1 with p-nitrophenolate ion. The molecular orientation of the guest in the inclusion complex with 1 was determined by means of ROESY (rotating-frame overhauser effect spectroscopy) experiment.

  5. Determination of hafnium at the 10(-4)% level (relative to zirconium content) using neutron activation analysis, inductively coupled plasma mass spectrometry and inductively coupled plasma atomic emission spectrometry.

    PubMed

    Smolik, Marek; Polkowska-Motrenko, Halina; Hubicki, Zbigniew; Jakóbik-Kolon, Agata; Danko, Bożena

    2014-01-01

    Hafnium at the very low level of 1-8 ppm (in relation to zirconium) was determined in zirconium sulfate solutions (originating from investigations of the separation of ca. 44 ppm Hf from zirconium by means of the ion exchange method) by using three independent methods: inductively coupled plasma mass spectrometry (ICP MS), neutron activation analysis (NAA) and inductively coupled plasma atomic emission spectrometry (ICP-AES). The results of NAA and ICP MS determinations were consistent with each other across the entire investigated range (the RSD of both methods did not exceed 38%). The results of ICP-AES determination were more diverse, particularly at less than 5 ppm Hf (RSD was significantly higher: 29-253%). The ion exchange method exploiting Diphonix(®) resin proved sufficient efficiency in Zr-Hf separation when the initial concentration ratio of the elements ([Zr]0/[Hf]0) ranged from 1200 to ca. 143,000.

  6. Final report on the supplementary comparison, EURAMET.M.P-S7 (EURAMET project 1040) in the pressure range from 1.10-4 Pa to 0.9 Pa

    NASA Astrophysics Data System (ADS)

    Wüthrich, C.; Alisic, S.; Bergoglio, M.; Saxholm, S.; Lefkopoulos, A.; Pražák, D.; Setina, J.

    2016-01-01

    Many laboratories within EURAMET started a calibration service in medium and high vacuum recently and did not have the opportunity to take part to a comparison before. In order to assess the uncertainty budget and the quality of the measurement of these laboratories, an intercomparison, EURAMET 1040 registered as EURAMET.M.P-S7, from 0.1 mPa to 0.9 Pa has been organised. The participants are the CMI (Czech republic), EIM (Greece), IMT (Slovenia), INRIM (Italy), IMBIH (Bosnia Herzegovinia) and MIKES (Finland) while METAS (Switzerland) is pilot laboratory. Three laboratories (INRIM, CMI and METAS) involved in this work have a primary definition of the pressure. Two spinning rotor gauges and a control electronic are used as transfer standard. The circulation of the transfer standard is organised as a succession of loops with a measurement by the pilot between each participant. A reference value has been determined based on a weighted mean of the results of the primary laboratories. All the participants have demonstrated their equivalence in the definition of the pressure. This comparison has been used as pilot comparison for the CCM.P-K14 project which covers the same scope with similar transfer standards. 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 CCM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  7. A new approach for deriving the solar irradiance from non-flaring solar upper atmosphere plasmas at 2 x 10^4<-T<-2 x 10^7 K

    SciTech Connect

    Colgan, James P; Abdallaf, Jr., Joseph; Fontes, Christopher J; Sherrill, Manolo E; Feldmn, U; Landi, E; Brown, C M; Seely, J F; Doschek, G A; Dammasch, I E

    2008-01-01

    We propose a new approach for deriving the solar irradiance in the X-ray to VUV range due to the emission by solar upper atmosphere plasmas at 2 x 10{sup 4} {le} T {le} 2 x 10{sup 7} K. Our approach is based on new understanding of the properties of the solar upper atmosphere; specifically, the discovery that the majority of emission from the non-flaring solar upper transition region and corona in the temperature range 3 x 10{sup 5} {le} T {le} 3 x 10{sup 6} K arises from isothermal plasmas that have four distinct temperatures: 0.35, 0.9, 1.4 and 3 x 10{sup 6} K. In the lower transition region (2 x 10{sup 4} {le} T {le} 2 x 10{sup 5} K) of coronal holes, quiet regions or active regions, although multithermal and variable in brightness, the shape of emission measure vs. temperature curves is almost constant. Flaring plasmas are for most part isothermal, although their emission measure and temperature continuously change. In this paper we review these recent results and propose a set of simple spectrometers for recording the solar spectrum in several narrow bands. The solar emission measure, average plasma temperature, and composition can be derived using the measured line fluxes. By combining the emission measure and other plasma properties with the output of a suite of atomic physics codes, which are also described here, the solar irradiance in the temperature range 2 x 10{sup 4} {le} T {le} 2 x 10{sup 7} K can be calculated.

  8. Treatment of dairy waste water by coagulation and filtration.

    PubMed

    Sharma, Deepak; Choudhari, P K

    2013-01-01

    The dairy waste: effluent contains high COD, which indicates the presence of organic matter. Therefore, the studies were carried out to reduce this COD in the dairy waste water through a proper treatment. The COD reduction with alum coagulant dose 3.2 g/ dm3 within pH03 to 11 was obtained to be 438 mg/dmi at pH03, 348 mg/dm3 at pH05, 404 mg/dm3 at pH07, 295 mg/dm3 at pH08, 407 mg/dm3 at pH011 and 422 mg/dm3 at pH09 from the initial COD (COD0)1070 mg/dm3. Maximum COD reduction was 72.4% at pH08 and minimum COD reduction was 55.10 % at pH05.

  9. Determination of the Critical Micelle Concentration of Cationic Surfactants: An Undergraduate Experiment

    NASA Astrophysics Data System (ADS)

    Huang, Xirong; Yang, Jinghe; Zhang, Wenjuan; Zhang, Zhenyu; An, Zesheng

    1999-01-01

    A novel method based on the catalytic effect of micelles exerted by cetyltrimethylammonium bromide (CTAB) and cetylpyridinium bromide (CPB), respectively, on the indicator reaction between H2O2 and bromopyrogallol red (BPR), a triphenylmethane dye, was developed for undergraduates to determine the critical micelle concentration (cmc) of CTAB and CPB. The indicator reaction was monitored by a fixed-time kinetic-spectrophotometric technique. Under the experimental conditions the cmc values of CTAB and CPB were (4.8 ± 0.3) x 10-4 mol/L and (4.5 ± 0.3) x 10-4mol/L, which were close to the literature values of 9.2 x 10-4 mol/L and 9.0 x 10-4 mol/L, respectively. Detailed discussion on the selection of experimental conditions was made to minimize the effect of electrolytes on the cmc's of surfactants and to maintain the high accuracy of the experimental data. As an undergraduate physicochemical laboratory experiment the present method had several attractive features. The procedure is simple and easy to perform, does not require special equipment, and does not need expensive or toxic reagents. In addition, it is a versatile method that can be applied to a wide variety of both anionic and cationic surfactants.

  10. Preaggregated Ag nanoparticles in dry swellable gel films for off-the-shelf surface-enhanced Raman spectroscopy.

    PubMed

    Lee, Wendy W Y; Silverson, Victoria A D; McCoy, Colin P; Donnelly, Ryan F; Bell, Steven E J

    2014-08-19

    Large, thin (50 μm) dry polymer sheets containing numerous surface-enhanced Raman spectroscopy (SERS) active Ag nanoparticle aggregates have been prepared by drying aqueous mixtures of hydroxyethylcelloulose (HEC) and preaggregated Ag colloid in 10 × 10 cm molds. In these dry films, the particle aggregates are protected from the environment during storage and are easy to handle; for example, they can be cut to size with scissors. When in use, the highly swellable HEC polymer allowed the films to rapidly absorb aqueous analyte solutions while simultaneously releasing the Ag nanoparticle aggregates to interact with the analyte and generate large SERS signals. Either the films could be immersed in the analyte solution or 5 μL droplets were applied to the surface; in the latter method, the local swelling caused the active area to dome upward, but the swollen film remained physically robust and could be handled as required. Importantly, encapsulation and release did not significantly compromise the SERS performance of the colloid; the signals given by the swollen films were similar to the very high signals obtained from the parent citrate-reduced colloid and were an order of magnitude larger than a commercially available nanoparticle substrate. These "Poly-SERS" films retained 70% of their SERS activity after being stored for 1 year in air. The films were sufficiently homogeneous to give a standard deviation of 3.2% in the absolute signal levels obtained from a test analyte, primarily due to the films' ability to suppress "coffee ring" drying marks, which meant that quantitative analysis without an internal standard was possible. The majority of the work used aqueous thiophenol as the test analyte; however, preliminary studies showed that the Poly-SERS films could also be used with nonaqueous solvents and for a range of other analytes including theophylline, a therapeutic drug, at a concentration as low as 1.0 × 10(-5) mol dm(-3) (1.8 mg/dm(3)), well below the

  11. Adsorption of phosphate from seawater on calcined MgMn-layered double hydroxides.

    PubMed

    Chitrakar, Ramesh; Tezuka, Satoko; Sonoda, Akinari; Sakane, Kohji; Ooi, Kenta; Hirotsu, Takahiro

    2005-10-01

    Adsorptive properties of MgMn-3-300 (MgMn-type layered double hydroxide with Mg/Mn mole ratio of 3, calcined at 300 degrees C) for phosphate were investigated in phosphate-enriched seawater with a concentration of 0.30 mg-P/dm3. It showed the highest phosphate uptake from the seawater among the inorganic adsorbents studied (hydrotalcite, calcined hydrotalcite, activated magnesia, hydrous aluminum oxide, manganese oxide (delta-MnO2)). The phosphate uptake by MgMn-3-300 reached 7.3 mg-P/g at an adsorbent/solution ratio of 0.05 g/2 dm3. The analyses of the uptakes of other constituents (Na+, K+, Ca(+, Cl-, and SO(2-)4) of seawater showed that the adsorbent had a markedly high selectivity for the adsorption of phosphate ions. Effects of initial phosphate concentration, temperature, pH, and salinity on phosphate uptake were investigated in detail by a batch method. The phosphate uptake increased slightly with an increase in the adsorption temperature. The adsorption isotherm followed Freundlich's equation with constants of logK(F)=1.25 and 1/n=0.65, indicating that it could effectively remove phosphate even from a solution of markedly low phosphate concentration as well as with large numbers of coexisting ions. The pH dependence showed a maximum phosphate uptake around pH 8.5. The pH dependence curve suggested that selective phosphate adsorption progresses mainly by the ion exchange of HPO(2-)4. The study on the effect of salinity suggested the presence of two kinds of adsorption sites in the adsorbent: one nonspecific site with weak interaction and one specific site with strong interaction. The effective desorption of phosphate could be achieved using a mixed solution of 5 M NaCl + 0.1 M NaOH (1 M = 1 mol/dm3), with negligible dissolution of adsorbent. The adsorbent had high chemical stability against the adsorption/desorption cycle; it kept a good phosphate uptake even after the repetition of the seventh cycle.

  12. Separating chemical and excluded volume interactions of polyethylene glycols with native proteins: Comparison with PEG effects on DNA helix formation.

    PubMed

    Shkel, Irina A; Knowles, D B; Record, M Thomas

    2015-09-01

    Small and large PEGs greatly increase chemical potentials of globular proteins (μ2), thereby favoring precipitation, crystallization, and protein-protein interactions that reduce water-accessible protein surface and/or protein-PEG excluded volume. To determine individual contributions of PEG-protein chemical and excluded volume interactions to μ2 as functions of PEG molality m3 , we analyze published chemical potential increments μ23  = dμ2/dm3 quantifying unfavorable interactions of PEG (PEG200-PEG6000) with BSA and lysozyme. For both proteins, μ23 increases approximately linearly with the number of PEG residues (N3). A 1 molal increase in concentration of PEG -CH2 OCH2 - groups, for any chain-length PEG, increases μBSA by ∼2.7 kcal/mol and μlysozyme by ∼1.0 kcal/mol. These values are similar to predicted chemical interactions of PEG -CH2 OCH2 - groups with these protein components (BSA ∼3.3 kcal/mol, lysozyme ∼0.7 kcal/mol), dominated by unfavorable interactions with amide and carboxylate oxygens and counterions. While these chemical effects should be dominant for small PEGs, larger PEGS are expected to exhibit unfavorable excluded volume interactions and reduced chemical interactions because of shielding of PEG residues in PEG flexible coils. We deduce that these excluded volume and chemical shielding contributions largely compensate, explaining why the dependence of μ23 on N3 is similar for both small and large PEGs. PMID:25924886

  13. In search of nuclear fusion in electrolytic cells and in metal/gas systems

    NASA Astrophysics Data System (ADS)

    McCracken, D. R.; Paquette, J.; Boniface, H. A.; Graham, W. R. C.; Johnson, R. E.; Briden, N. A.; Cross, W. G.; Arneja, A.; Tennant, D. C.; Lone, M. A.; Buyers, W. J. L.; Chambers, K. W.; McIlwain, A. K.; Attas, E. M.; Dutton, R.

    1990-06-01

    It has been reported recently in the literature that unexpected thermal and nuclear effects (production of excess heat, neutrons, γ-rays, and tritium) can occur during the electrolysis of heavy water at palladium or titanium electrodes, or during temperature and pressure cycling of the titanium/deuterium gas system. We have attempted to reproduce some of these experiments. A variety of electrochemical cells having palladium cathodes in the form of wires, tubes, sheets, and rods have been used to electrolyze heavy water containing 0.1 mol.dm-3 LiOH, 0.1 mol.dn-3 LiOD or 0.5 mol.dm-3 D3PO4. Current densities of up to 200 mA.cm-2 were applied. The mass of the palladium cathodes covered the range from 1-40 grams and the surface area varied from 8-140 cm2. Neutron detection systems with low constant backgrounds were used to search for neutron emission during electrolysis. These included3He- and10BF3-based detectors. After running some of the cells for more than 30 days, no neutron emission above background could be detected. This puts upper limits of 0.5 s-1 and 2×10-23 fus. D-D.s-1 on the neutron emission and the fusion rate, respectively. A sensitive and accurate heat-flow calorimeter was built and used to monitor the energy balance of some of the cells during electrolysis. No unexpected heat effects were observed. This puts an upper limit of 0.13 W.cm-3 on the specific excess power. No enrichment of the electrolyte in tritium was evident after electrolysis. Experiments were also performed with the titanium/ deuterium gas system. These consisted of exposing titanium metal to a deuterium gas pressure of 40 atmospheres, lowering the temperature to -196°C, releasing the pressure and gradually warming the titanium to room temperature. No neutron emission above background was observed during these experiments, which puts upper limits of 0.5 s-1 and 4×10-25 fus.D-D.s-1 on the neutron emission and fusion rate, respectively.

  14. Understanding the bioavailability and sequestration of different metal cations in the presence of a biodegradable chelant S,S-EDDS in biological fluids and natural waters.

    PubMed

    Bretti, Clemente; Cigala, Rosalia Maria; De Stefano, Concetta; Lando, Gabriele; Sammartano, Silvio

    2016-05-01

    Ethylenediamine-N,N'-disuccinic acid is a biodegradable alternative to EDTA, therefore its use for the sequestration of Ca(2+), Sn(2+), Cu(2+), Zn(2+) and Fe(3+) is analyzed. New data on its binding ability towards these cations were obtained with potentiometric, voltammetric and calorimetric measurements at different ionic strengths and at T = 298.15 K. Real multi-component fluids, namely fresh water, urine, sea water, saliva and blood plasma were chosen as case studies to evaluate the sequestering ability of EDDS in comparison with EDTA. Speciation diagrams were drawn in selected conditions, considering all interactions among the "natural" components of the fluid and those studied in this work, EDDS and EDTA (cL = 1 mmol dm(-3)) as sequestering agents and the cited metal cations (cM ∼ 10(-5) mol dm(-3)). The comparison of the sequestering ability of EDDS and EDTA is done using pM and pL0.5. In blood plasma the plasma mobilizing index was adopted. It was found that EDDS is a good alternative to EDTA, which tends to bind Ca(2+) and Mg(2+) more than EDDS. In particular, EDTA cannot be used as a sequestrant for Sn(2+) when cCa > cEDTA. EDDS is more efficient than EDTA at pH < 8, particularly in urine, where carbonate is absent. In sea water, the sequestering ability of EDDS towards Fe(3+) is higher than that of EDTA. In blood plasma, the PMI of EDDS towards Cu(2+) is higher than that of EDTA. Thermodynamic information, in terms of ΔH and ΔS, for the protonation and metal complex formation reactions are reported.

  15. Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals in aqueous solutions; electron transfer and proton-coupled electron transfer mechanisms

    NASA Astrophysics Data System (ADS)

    Matasović, Brunislav; Bonifačić, Marija

    2011-06-01

    Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals CO2-rad , rad CH 2OH, rad CH(CH 3)OH, and rad CH(CH 3)O - have been studied in oxygen free aqueous solutions in the presence of organic additives: formate, methanol or ethanol. For radicals production 60Co γ-radiolysis was employed and the yield of bromide was measured by means of ion chromatography. Both radical anions have reducing potential negative enough to transfer an electron to BrU producing bromide ion and U rad radical. High yields of bromide have been measured increasing proportional to the concentration of the corresponding organic additives at a constant dose rate. This is characteristic for a chain process where regeneration of radical ions occurs by H-atom abstraction by U rad radical from formate or ethanol. Results with the neutral radicals conformed earlier proposition that the reduction reaction of α-hydroxyalkyl radicals proceeds by the proton-coupled electron transfer mechanism ( Matasović and Bonifačić, 2007). Thus, while both rad CH 2OH and rad CH(CH 3)OH did not react with BrU in water/alcohol solutions, addition of bicarbonate and acetate in mmol dm -3 concentrations, pH 7, brought about chain debromination to occur in the case of rad CH(CH 3)OH radical as reactant. Under the same conditions phosphate buffer, a base with higher bulk proton affinity, failed to have any influence. The results are taken as additional proofs for the specific complex formation of α-hydroxyalkyl radicals with suitable bases which enhances radicals' reduction potential in comparison with only water molecules as proton acceptors. Rate constants for the H-atom abstraction from ethanol and formate by U rad radicals have been estimated to amount to about ≥85 and 1200 dm 3 mol -1 s -1, respectively.

  16. Self-organization at the interface and in aqueous solution of a cationic gemini surfactant from the dioctyl ester of cystine.

    PubMed

    Angayarkanny, S; Vijay, R; Baskar, Geetha; Mandal, A B

    2012-02-01

    The cationic surfactant, dioctyl ester of cystine hydrochloride (DOEC), was characterized for interfacial adsorption and aggregation behavior in water. The cmc of DOEC was measured as 1.42±0.27×10(-5) mol dm(-3) using the techniques of tensiometry, conductivity and fluorimetry. From specific conductivity measurements, the degree of dissociation (α) of the amine hydrochloride was measured as 0.612. The standard free energy change of micellization (ΔG(m)(°)) and adsorption (ΔG(a)(°)) were calculated to be -25.07 and -44.37 kJ mol(-1), respectively. The aggregated structures provide non-polar microdomains as inferred from the I(3)/I(1) emission intensity ratio of 1.05 of pyrene fluoroprobe and also a blue shift of fluorescence emission wave length (λ(emi.)) maximum down to 470 nm with enhanced intensity of ANS probe in micellar solutions. From Langmuir film balance experiments, it is shown that DOEC forms stable viscoelastic films at the interface with A(0) at 0.69 nm(2)molecule(-1) that agree with the result from surface tension measurements. Molecular modeling suggests the tilted orientation of DOEC at the interface. A large packing parameter (P) of 0.58 and the fibril structures as observed from microscopy studies demonstrate that DOEC favors one-dimensional growth to form elongated micelles.

  17. TEMPO-functionalized zinc phthalocyanine: synthesis, magnetic properties, and its utility for electrochemical sensing of ascorbic acid.

    PubMed

    Korkut, Sibel Eken; Akyüz, Duygu; Özdoğan, Kemal; Yerli, Yusuf; Koca, Atıf; Şener, M Kasım

    2016-02-21

    Zinc(ii) phthalocyanine (TEMPO-ZnPc), peripherally functionalized with 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) radicals is synthesized and its magneto structural and electrochemical behaviors are investigated. TEMPO-ZnPc shows multi-electron ring based reduction reactions and a TEMPO based oxidation reaction. Spectroelectrochemical measurements support these peak assignments. TEMPO-ZnPc is tested as a homogeneous and heterogeneous ascorbic acid (AA) sensor. Disappearance of TEMPO-ZnPc based reduction processes and the observation of new waves at around 0 and 1.20 V with respect to increasing AA concentration indicate the interaction of TEMPO-ZnPc with AA and usability of the complex as an electrochemical AA sensor. For practical usage as heterogeneous electrocatalysts for AA sensing, a glassy carbon electrode (GCE) is coated with TEMPO-ZnPc (GCE/TEMPO-ZnPc) and this modified electrode is tested as a heterogeneous AA sensor. The redox peak of GCE/TEMPO-ZnPc at 0.81 V decreases the peak current while a new wave is observed at 0.65 V during the titration of the electrolyte with AA. GCE/TEMPO-ZnPc sense AA with 1.75 × 10(-6) mol dm(-3) LOD with a sensitivity of 1.89 × 10(3) A cm mol(-1).

  18. Ni-Supported Pd Nanoparticles with Ca Promoter: A New Catalyst for Low-Temperature Ammonia Cracking

    PubMed Central

    Polanski, Jaroslaw; Bartczak, Piotr; Ambrozkiewicz, Weronika; Sitko, Rafal; Siudyga, Tomasz; Mianowski, Andrzej; Szade, Jacek; Balin, Katarzyna; Lelątko, Józef

    2015-01-01

    In this paper we report a new nanometallic, self-activating catalyst, namely, Ni-supported Pd nanoparticles (PdNPs/Ni) for low temperature ammonia cracking, which was prepared using a novel approach involving the transfer of nanoparticles from the intermediate carrier, i.e. nano-spherical SiO2, to the target carrier technical grade Ni (t-Ni) or high purity Ni (p-Ni) grains. The method that was developed allows a uniform nanoparticle size distribution (4,4±0.8 nm) to be obtained. Unexpectedly, the t-Ni-supported Pd NPs, which seemed to have a surface Ca impurity, appeared to be more active than the Ca-free (p-Ni) system. A comparison of the novel PdNPs/Ni catalyst with these reported in the literature clearly indicates the much better hydrogen productivity of the new system, which seems to be a highly efficient, flexible and durable catalyst for gas-phase heterogeneous ammonia cracking in which the TOF reaches a value of 2615 mmolH2/gPd min (10,570 molNH3/molPd(NP) h) at 600°C under a flow of 12 dm3/h (t-Ni). PMID:26308929

  19. Adsorptive behavior and electrochemical determination of the anti-fungal agent ketoconazole.

    PubMed

    Peng, T Z; Cheng, Q; Yang, C F

    2001-08-01

    The adsorptive properties and electrochemical behavior of ketoconazole, an oral anti-fungal agent, are demonstrated at a glassy carbon electrode. The adsorption of the compound obeys the Frumkin isotherm with an interaction factor (alpha) of 0.985 and adsorptive coefficient (beta) of 1.98 x 10(6) L mol(-1). The Gibbs energy of adsorption (deltaG) is -3.59 x 10(4) J mol(-1) at 25 degrees C. A very sensitive electroanalytical method has been developed for determination of the drug with a detection limit of 4.0 x 10(-11) mol L(-1). Relationships between stripping current and concentration of ketoconazole were linear in the range 10(-6)-10(-10) mol L(-1) with different preconcentration periods. The method has been used to measure the ketoconazole content of tablets.

  20. Square wave voltammetric determination of paracetamol at chitosan modified carbon paste electrode: Application in natural water samples, commercial tablets and human urines.

    PubMed

    El Bouabi, Y; Farahi, A; Labjar, N; El Hajjaji, S; Bakasse, M; El Mhammedi, M A

    2016-01-01

    A novel analytical approach has been developed and evaluated for the quantitative analysis of paracetamol (PCT). The anodic peak currents of paracetamol on the CS-CPE were about 200 fold higher than that of the unmodified electrodes. The influence of various parameters on the CS-CPE was investigated. Under the optimized working conditions, the oxidation peak current is linear to the paracetamol concentration in the ranges of 1.0 × 10(-3)-4.0 × 10(-4)mol L(-1) and 2.0 × 10(-4)-8.0 × 10(-7)mol L(-1) with a detection limit of 5.08 × 10(-7)mol L(-1). The repeatability of the method expressed as relative standard deviation (RSD) is 1.73% (n=8). Possible interferences were tested and evaluated in 1.0 × 10(-4)mol L(-1) paracetamol in the presence of inorganic ions, dopamine, ibuprofen, ascorbic acid and uric acid. The proposed method was successfully applied to PCT determination in natural waters, tablets and urine samples.