WorldWideScience

Sample records for mdsc quadrupole-echo 2h

  1. Phase-alternated composite π/2 pulses for solid state quadrupole echo NMR spectroscopy

    International Nuclear Information System (INIS)

    Ramamoorthy, A.; Narasimhan, P.T.

    1991-01-01

    Phase-alternated composite π/2 pulses have been constructed for spin I=1 to overcome quadrupole interaction effects in solid state nuclear magnetic resonance(NMR) spectroscopy. Magnus expansion approach is used to design these sequences in a manner similar to the NMR coherent averaging theory. It is inferred that the symmetric phase-alternated composite π/2 pulses reported here are quite successful in producing quadrupole echo free phase distortions. This effectiveness of the present composite pulses is due to the fact that most of them are of shorter durations as compared to the ones reported in literature. In this theoretical procedure, irreducible spherical tensor operator formalism is employed to simplify the complexity involved in the evaluation of Magnus expansion terms. It has been argued in this paper that composite π/2 pulse sequences for this purpose can also be derived from the broadband inversion π pulses which are designed to compensate electric field gradient(efg) inhomogeniety in spin I=1 nuclear quadrupole resonance(NQR) spectroscopy. (author). 28 refs

  2. Recent advances and potential applications of modulated differential scanning calorimetry (mDSC) in drug development.

    Science.gov (United States)

    Knopp, Matthias Manne; Löbmann, Korbinian; Elder, David P; Rades, Thomas; Holm, René

    2016-05-25

    Differential scanning calorimetry (DSC) is frequently the thermal analysis technique of choice within preformulation and formulation sciences because of its ability to provide detailed information about both the physical and energetic properties of a substance and/or formulation. However, conventional DSC has shortcomings with respect to weak transitions and overlapping events, which could be solved by the use of the more sophisticated modulated DSC (mDSC). mDSC has multiple potential applications within the pharmaceutical field and the present review provides an up-to-date overview of these applications. It is aimed to serve as a broad introduction to newcomers, and also as a valuable reference for those already practising in the field. Complex mDSC was introduced more than two decades ago and has been an important tool for the quantification of amorphous materials and development of freeze-dried formulations. However, as discussed in the present review, a number of other potential applications could also be relevant for the pharmaceutical scientist. Copyright © 2015 Elsevier B.V. All rights reserved.

  3. Mesenchymal Stem Cells (MSC Regulate Activation of Granulocyte-Like Myeloid Derived Suppressor Cells (G-MDSC in Chronic Myeloid Leukemia Patients.

    Directory of Open Access Journals (Sweden)

    Cesarina Giallongo

    Full Text Available It is well known that mesenchymal stem cells (MSC have a role in promotion of tumor growth, survival and drug-resistance in chronic myeloid leukemia (CML. Recent reports indicated that a subpopulation of myeloid cells, defined as granulocyte-like myeloid-derived suppressor cells (G-MDSC is increased in these patients. So far, the role of MSC in MDSC expansion and activation into the BM microenvironment remains unexplored. To address this question, here we use a specific experimental model in vitro, co-culturing MSC with peripheral blood mononucleated cells (PBMC from normal individuals, in order to generate MSC-educated G-MDSC. Although MSC of healthy donors (HD and CML patients were able to generate the same amount of MDSC, only CML-MSC-educated G-MDSC exhibited suppressive ability on autologous T lymphocytes. In addition, compared with HD-MSC, CML-MSC over-expressed some immunomodulatory factors including TGFβ, IL6 and IL10, that could be involved in MDSC activation. CML-MSC-educated G-MDSC expressed higher levels of ARG1, TNFα, IL1β, COX2 and IL6 than G-MDSC isolated from co-culture with HD-MSC. Our data provide evidence that CML-MSC may play a critical role in tumor microenvironment by orchestrating G-MDSC activation and regulating T lymphocytes-mediated leukemia surveillance, thus contributing to CML immune escape.

  4. Mesenchymal Stem Cells (MSC) Regulate Activation of Granulocyte-Like Myeloid Derived Suppressor Cells (G-MDSC) in Chronic Myeloid Leukemia Patients.

    Science.gov (United States)

    Giallongo, Cesarina; Romano, Alessandra; Parrinello, Nunziatina Laura; La Cava, Piera; Brundo, Maria Violetta; Bramanti, Vincenzo; Stagno, Fabio; Vigneri, Paolo; Chiarenza, Annalisa; Palumbo, Giuseppe Alberto; Tibullo, Daniele; Di Raimondo, Francesco

    2016-01-01

    It is well known that mesenchymal stem cells (MSC) have a role in promotion of tumor growth, survival and drug-resistance in chronic myeloid leukemia (CML). Recent reports indicated that a subpopulation of myeloid cells, defined as granulocyte-like myeloid-derived suppressor cells (G-MDSC) is increased in these patients. So far, the role of MSC in MDSC expansion and activation into the BM microenvironment remains unexplored. To address this question, here we use a specific experimental model in vitro, co-culturing MSC with peripheral blood mononucleated cells (PBMC) from normal individuals, in order to generate MSC-educated G-MDSC. Although MSC of healthy donors (HD) and CML patients were able to generate the same amount of MDSC, only CML-MSC-educated G-MDSC exhibited suppressive ability on autologous T lymphocytes. In addition, compared with HD-MSC, CML-MSC over-expressed some immunomodulatory factors including TGFβ, IL6 and IL10, that could be involved in MDSC activation. CML-MSC-educated G-MDSC expressed higher levels of ARG1, TNFα, IL1β, COX2 and IL6 than G-MDSC isolated from co-culture with HD-MSC. Our data provide evidence that CML-MSC may play a critical role in tumor microenvironment by orchestrating G-MDSC activation and regulating T lymphocytes-mediated leukemia surveillance, thus contributing to CML immune escape.

  5. Granulocyte-like myeloid derived suppressor cells (G-MDSC) are increased in multiple myeloma and are driven by dysfunctional mesenchymal stem cells (MSC).

    Science.gov (United States)

    Giallongo, Cesarina; Tibullo, Daniele; Parrinello, Nunziatina L; La Cava, Piera; Di Rosa, Michelino; Bramanti, Vincenzo; Di Raimondo, Cosimo; Conticello, Concetta; Chiarenza, Annalisa; Palumbo, Giuseppe A; Avola, Roberto; Romano, Alessandra; Di Raimondo, Francesco

    2016-12-27

    Granulocytic-Myeloid-derived suppressor cells (G-MDSC) are increased in Multiple Myeloma (MM) patients but the mechanisms of G-MDSC generation are still unknown. There are many evidences of the role of mesenchymal stem cells (MSC) in promoting MM cell growth, survival and drug-resistance. We here used a specific experimental model in vitro to evaluate the ability of MSC to induce G-MDSC. We found that although MSC derived from healthy donors (HD), MGUS and MM were able to generate the same amount of MDSC, only MM-MSC-educated G-MDSC exhibited suppressive ability. In addition, in comparison with MSC derived from HD, MM-MSC produce higher amount of immune-modulatory factors that could be involved in MDSC induction. Compared to G-MDSC obtained from co-culture models with MSC from healthy subjects, both MGUS and MM-MSC-educated G-MDSC showed increase of immune-modulatory factors. However, only MM-MSC educated G-MDSC 1) up-regulated immune-suppressive factors as ARG1 and TNFα, 2) expressed higher levels of PROK2, important in angiogenesis and inflammatory process, and 3) showed ability to digest bone matrix.Our data demonstrate that MM-MSC are functionally different from healthy subjects and MGUS-MSC, supporting an evolving concept regarding the contribution of MM-MSC to tumor development and progression.

  6. Combination of (M)DSC and surface analysis to study the phase behaviour and drug distribution of ternary solid dispersions.

    Science.gov (United States)

    Meeus, Joke; Scurr, David J; Chen, Xinyong; Amssoms, Katie; Davies, Martyn C; Roberts, Clive J; Van den Mooter, Guy

    2015-04-01

    Miscibility of the different compounds that make up a solid dispersion based formulation play a crucial role in the drug release profile and physical stability of the solid dispersion as it defines the phase behaviour of the dispersion. The standard technique to obtain information on phase behaviour of a sample is (modulated) differential scanning calorimetry ((M)DSC). However, for ternary mixtures (M)DSC alone is not sufficient to characterize their phase behaviour and to gain insight into the distribution of the active pharmaceutical ingredient (API) in a two-phased polymeric matrix. MDSC was combined with complementary surface analysis techniques, specifically time-of-flight secondary ion mass spectrometry (ToF-SIMS) and atomic force microscopy (AFM). Three spray-dried model formulations with varying API/PLGA/PVP ratios were analyzed. MDSC, TOF-SIMS and AFM provided insights into differences in drug distribution via the observed surface coverage for 3 differently composed ternary solid dispersions. Combining MDSC and surface analysis rendered additional insights in the composition of mixed phases in complex systems, like ternary solid dispersions.

  7. COX-2 inhibition improves immunotherapy and is associated with decreased numbers of myeloid-derived suppressor cells in mesothelioma. Celecoxib influences MDSC function

    International Nuclear Information System (INIS)

    Veltman, Joris D; Lambers, Margaretha EH; Nimwegen, Menno van; Hendriks, Rudi W; Hoogsteden, Henk C; Aerts, Joachim GJV; Hegmans, Joost PJJ

    2010-01-01

    Myeloid-derived suppressor cells (MDSC) are a heterogeneous population of immature cells that accumulates in tumour-bearing hosts. These cells are induced by tumour-derived factors (e.g. prostaglandins) and have a critical role in immune suppression. MDSC suppress T and NK cell function via increased expression of arginase I and production of reactive oxygen species (ROS) and nitric oxide (NO). Immune suppression by MDSC was found to be one of the main factors for immunotherapy insufficiency. Here we investigate if the in vivo immunoregulatory function of MDSC can be reversed by inhibiting prostaglandin synthesis by specific COX-2 inhibition focussing on ROS production by MDSC subtypes. In addition, we determined if dietary celecoxib treatment leads to refinement of immunotherapeutic strategies. MDSC numbers and function were analysed during tumour progression in a murine model for mesothelioma. Mice were inoculated with mesothelioma tumour cells and treated with cyclooxygenase-2 (COX-2) inhibitor celecoxib, either as single agent or in combination with dendritic cell-based immunotherapy. We found that large numbers of infiltrating MDSC co-localise with COX-2 expression in those areas where tumour growth takes place. Celecoxib reduced prostaglandin E2 levels in vitro and in vivo. Treatment of tumour-bearing mice with dietary celecoxib prevented the local and systemic expansion of all MDSC subtypes. The function of MDSC was impaired as was noticed by reduced levels of ROS and NO and reversal of T cell tolerance; resulting in refinement of immunotherapy. We conclude that celecoxib is a powerful tool to improve dendritic cell-based immunotherapy and is associated with a reduction in the numbers and suppressive function of MDSC. These data suggest that immunotherapy approaches benefit from simultaneously blocking cyclooxygenase-2 activity

  8. CD38+ M-MDSC expansion characterizes a subset of advanced colorectal cancer patients.

    Science.gov (United States)

    Karakasheva, Tatiana A; Dominguez, George A; Hashimoto, Ayumi; Lin, Eric W; Chiu, Christopher; Sasser, Kate; Lee, Jae W; Beatty, Gregory L; Gabrilovich, Dmitry I; Rustgi, Anil K

    2018-03-22

    Myeloid-derived suppressor cells (MDSCs) are a population of immature immune cells with several protumorigenic functions. CD38 is a transmembrane receptor-ectoenzyme expressed by MDSCs in murine models of esophageal cancer. We hypothesized that CD38 could be expressed on MDSCs in human colorectal cancer (CRC), which might allow for a new perspective on therapeutic targeting of human MDSCs with anti-CD38 monoclonal antibodies in this cancer. Blood samples were collected from 41 CRC patients and 8 healthy donors, followed by peripheral blood mononuclear cell (PBMC) separation. Polymorphonuclear (PMN-) and monocytic (M-) MDSCs and CD38 expression levels were quantified by flow cytometry. The immunosuppressive capacity of M-MDSCs from 10 CRC patients was validated in a mixed lymphocyte reaction (MLR) assay. A significant expansion of CD38+ M-MDSCs and a trend of expansion of CD38+ PMN-MDSCs (accompanied by a trend of increased CD38 expression on both M- and PMN-MDSCs) were observed in PBMCs of CRC patients when compared with healthy donors. The CD38+ M-MDSCs from CRC patients were found to be immunosuppressive when compared with mature monocytes. CD38+ M- and PMN-MDSC frequencies were significantly higher in CRC patients who previously received treatment when compared with treatment-naive patients. This study provides a rationale for an attempt to target M-MDSCs with an anti-CD38 monoclonal antibody in metastatic CRC patients. NCI P01-CA14305603, the American Cancer Society, Scott and Suzi Lustgarten Family Colon Cancer Research Fund, Hansen Foundation, and Janssen Research and Development.

  9. Preparation of deuteriated adipic [2H2]-, [2H4]-, [2H6]-, and [2H8]-acids by use of Kolbe electrolysis as a key reaction

    International Nuclear Information System (INIS)

    Tashiro, Masahi; Tsuzuki, Hirohisa; Mataka, Shuntaro; Goto, Hideyuki; Ogasahara, Shoji

    1990-01-01

    Using Kolbe electrolysis of methyl hydrogen [ 2 H 0 ]-, [ 2 H 2 ]-, and [ 2 H 4 ]-succinates as a key reaction, adipic [2,2- 2 H 2 ]-, [2,3- 2 H 2 ]-, [2,2,3,3- 2 H 4 ]-, [2,3,4,5- 2 H 4 ]-, [2,3,5,5- 2 H 4 ]-, [2,2,3,3,5,5- 2 H 6 ]-, and [2,2,3,3,4,4,5,5- 2 H 8 ]-acids were prepared in high deuterium contents. (author)

  10. Syntheses of [5-2H]-uracil, [5-2H]-cytosine, [6-2H]-uracil and [6-2H]-cytosine

    International Nuclear Information System (INIS)

    Kiritani, Reiko; Asano, Takeyoshi; Fujita, Shin-ichi; Dohmaru, Takaaki; Kawanishi, Tetsuro

    1986-01-01

    Syntheses of [5- 2 H]-, [6- 2 H]-uracil and [5- 2 H]-, [6- 2 H]-cytosine were investigated. The catalytic reaction of uracil or cytosine with 2 H 2 gas in alkaline media gave rise to [6- 2 H]-compounds almost exclusively. On the other hand, the reaction of 5-bromouracil or 5-bromocytosine with 2 H 2 gas gave rise to a mixture of [5- 2 H]-, [6- 2 H]- and [5- 2 H, 6- 2 H]-compounds depending on the experimental conditions. By controlling the temperature, the pressure of 2 H 2 gas and the amount of catalyst, [5- 2 H]-uracil and [5- 2 H]-cytosine were obtained. The isotopic distribution in each product was measured by 1 H NMR spectroscopy combined with an HPLC method. (author)

  11. Interaction mediated by the putative tip regions of MdsA and MdsC in the formation of a Salmonella-specific tripartite efflux pump.

    Directory of Open Access Journals (Sweden)

    Saemee Song

    Full Text Available To survive in the presence of a wide range of toxic compounds, gram-negative bacteria expel such compounds via tripartite efflux pumps that span both the inner and outer membranes. The Salmonella-specific MdsAB pump consists of MdsB, a resistance-nodulation-division (RND-type inner membrane transporter (IMT that requires the membrane fusion protein (MFP MdsA, and an outer membrane protein (OMP; MdsC or TolC to form a tripartite efflux complex. In this study, we investigated the role of the putative tip regions of MdsA and its OMPs, MdsC and TolC, in the formation of a functional MdsAB-mediated efflux pump. Comparative analysis indicated that although sequence homologies of MdsA and MdsC with other MFPs and OMPs, respectively, are extremely low, key residues in the putative tip regions of these proteins are well conserved. Mutagenesis studies on these conserved sites demonstrated their importance for the physical and functional interactions required to form an MdsAB-mediated pump. Our studies suggest that, despite differences in the primary amino acid sequences and functions of various OMPs and MFPs, interactions mediated by the conserved tip regions of OMP and MFP are required for the formation of functional tripartite efflux pumps in gram-negative bacteria.

  12. CD16xCD33 bispecific killer cell engager (BiKE) activates NK cells against primary MDS and MDSC CD33+ targets.

    Science.gov (United States)

    Gleason, Michelle K; Ross, Julie A; Warlick, Erica D; Lund, Troy C; Verneris, Michael R; Wiernik, Andres; Spellman, Stephen; Haagenson, Michael D; Lenvik, Alexander J; Litzow, Mark R; Epling-Burnette, Pearlie K; Blazar, Bruce R; Weiner, Louis M; Weisdorf, Daniel J; Vallera, Daniel A; Miller, Jeffrey S

    2014-05-08

    Myelodysplastic syndromes (MDS) are stem cell disorders that can progress to acute myeloid leukemia. Although hematopoietic cell transplantation can be curative, additional therapies are needed for a disease that disproportionally afflicts the elderly. We tested the ability of a CD16xCD33 BiKE to induce natural killer (NK) cell function in 67 MDS patients. Compared with age-matched normal controls, CD7(+) lymphocytes, NK cells, and CD16 expression were markedly decreased in MDS patients. Despite this, reverse antibody-dependent cell-mediated cytotoxicity assays showed potent degranulation and cytokine production when resting MDS-NK cells were triggered with an agonistic CD16 monoclonal antibody. Blood and marrow MDS-NK cells treated with bispecific killer cell engager (BiKE) significantly enhanced degranulation and tumor necrosis factor-α and interferon-γ production against HL-60 and endogenous CD33(+) MDS targets. MDS patients had a significantly increased proportion of immunosuppressive CD33(+) myeloid-derived suppressor cells (MDSCs) that negatively correlated with MDS lymphocyte populations and CD16 loss on NK cells. Treatment with the CD16xCD33 BiKE successfully reversed MDSC immunosuppression of NK cells and induced MDSC target cell lysis. Lastly, the BiKE induced optimal MDS-NK cell function irrespective of disease stage. Our data suggest that the CD16xCD33 BiKE functions against both CD33(+) MDS and MDSC targets and may be therapeutically beneficial for MDS patients.

  13. Theoretical study of the ionization of B2H5

    International Nuclear Information System (INIS)

    Curtiss, L.A.; Pople, J.A.

    1989-01-01

    Ab initio molecular orbital calculations at the G1 level of theory have been carried out on neutral B 2 H 5 radical, doubly bridged B 2 H + 5 cation, and the first triplet excited state of B 2 H + 5 . Singly bridged B 2 H 5 is 4.0 kcal/mol (without zero-point energies) more stable than doubly bridged B 2 H 5 . Based on this work and previous theoretical work on triply bridged B 2 H + 5 , ionization potentials (vertical and adiabatic) are determined for B 2 H 5 . The adiabatic ionization potentials of the two B 2 H 5 structures are 6.94 eV (singly bridged) and 7.53 eV (doubly bridged). A very large difference is found between the vertical and adiabatic ionization potentials (3.37 eV) of the singly bridged B 2 H 5 structure. The first triplet state of B 2 H + 5 is found to be 4.55 eV higher in energy than the lowest energy B 2 H + 5 cation (triply bridged). The results of this theoretical study support the interpretation of Ruscic, Schwarz, and Berkowitz of their recent photoionization measurements on B 2 H 5

  14. C2H observations toward the Orion Bar

    NARCIS (Netherlands)

    Nagy, Z.; Ossenkopf, V.; Van der Tak, F. F. S.; Faure, A.; Makai, Z.; Bergin, E. A.

    Context. The ethynyl radical (C2H) is one of the first radicals to be detected in the interstellar medium. Its higher rotational transitions have recently become available with the Herschel Space Observatory. Aims: We aim to constrain the physical parameters of the C2H emitting gas toward the Orion

  15. On the sign of d2H/dt2

    International Nuclear Information System (INIS)

    Dipankar, R.

    1977-11-01

    For a system with a given energy that has N different possible states, the H function (of thermodynamics) satisfies d 2 H/dt 2 >0 if N( 2 H/dt 2 may be both positive and negative if N(>=)5. The case of N=4 remains undetermined

  16. Tunable Robust pacs-MOFs: a Platform for Systematic Enhancement of the C2H2 Uptake and C2H2/C2H4 Separation Performance.

    Science.gov (United States)

    Chen, Di-Ming; Sun, Chun-Xiao; Zhang, Nan-Nan; Si, Huan-Huan; Liu, Chun-Sen; Du, Miao

    2018-03-05

    As a modulatable class of porous crystalline materials, metal-organic frameworks (MOFs) have gained intensive research attention in the domain of gas storage and separation. In this study, we report on the synthesis and gas adsorption properties of two robust MOFs with the general formula [Co 3 (μ 3 -OH)(cpt) 3 Co 3 (μ 3 -OH)(L) 3 (H 2 O) 9 ](NO 3 ) 4 (guests) n [L = 3-amino-1,2,4-triazole (1) and 3,5-diamino-1,2,4-triazole (2); Hcpt = 4-(4-carboxyphenyl)-1,2,4-triazole], which show the same pacs topology. Both MOFs are isostructural to each other and show MIL-88-type frameworks whose pore spaces are partitioned by different functionlized trinuclear 1,2,4-triazolate-based clusters. The similar framework components with different amounts of functional groups make them an ideal platform to permit a systematic gas sorption/separation study to evaluate the effects of distinctive parameters on the C 2 H 2 uptake and separation performance. Because of the presence of additional amido groups, the MOF 2 equipped with a datz-based cluster (Hdatz = 3,5-diamino-1,2,4-triazole) shows a much improved C 2 H 2 uptake capacity and separation performance over that of the MOF 1 equipped with atz-based clusters (Hatz = 3-amino-1,2,4-triazole), although the surface area of the MOF 1 is almost twice than that of the MOF 2. Moreover, the high density of open metal sites, abundant free amido groups, and charged framework give the MOF 2 an excellent C 2 H 2 separation performance, with ideal adsorbed solution theory selectivity values reaching up to 11.5 and 13 for C 2 H 2 /C 2 H 4 (1:99) and C 2 H 2 /CO 2 (50:50) at 298 K and 1 bar, showing potential for use in natural gas purification.

  17. Determination of muscle protein synthesis rates in fish using (2)H2O and (2)H NMR analysis of alanine.

    Science.gov (United States)

    Marques, Cátia; Viegas, Filipa; Rito, João; Jones, John; Viegas, Ivan

    2016-09-15

    Following administration of deuterated water ((2)H2O), the fractional synthetic rate (FSR) of a given endogenous protein can be estimated by (2)H-enrichment quantification of its alanine residues. Currently, this is measured by mass spectrometry following a derivatization procedure. Muscle FSR was measured by (1)H/(2)H NMR analysis of alanine from seabass kept for 6 days in 5% (2)H-enriched saltwater, following acid hydrolysis and amino acid isolation by cation-exchange chromatography of muscle tissue. The analysis is simple and robust, and provides precise measurements of excess alanine (2)H-enrichment in the 0.1-0.4% range from 50 mmol of alanine recovered from muscle protein. Copyright © 2016 Elsevier Inc. All rights reserved.

  18. A quantum chemical study of the N2H+ + e- → N2 + H reaction I: The linear dissociation path

    International Nuclear Information System (INIS)

    Talbi, D.

    2007-01-01

    A theoretical investigation of the dissociative recombination (DR) of linear N 2 H + (X 1 Σ g + ) to give N 2 + H has been undertaken because it is of interest for astrochemistry and also because it has been recently studied experimentally. Using state of the art quantum chemical methods, it is shown that the lowest 2 Σ repulsive state of N 2 H leading to the N 2 and H fragments in their ground electronic states does not cross the curve of the ion nor the one of the lowest N 2 H Rydberg state. This lowest 2 Σ repulsive state is very low in energy. Its curve passes below the 1 Σ N 2 H + state and below the lowest bound 2 Σ N 2 H states. However, it is also shown that there exist higher repulsive 2 Σ and 2 Δ states of N 2 H (the second and third repulsive states) crossing the ion curve. These states will lead to the formation of N 2 in its 3 Σ u + and 3 Δ u states. This study, the first of its type, shows that the DR of linear N 2 H + should involve the direct mechanism and that it should lead to N 2 in its first excited states. However this process may not be efficient for N 2 H + in its ground vibrational state (v = 0), a state in which it exists in the cold environment of the interstellar medium. For the DR to be efficient for N 2 H + in its ground v = 0 vibrational state, bent geometries of the ion might have to be considered

  19. High pressure oxidation of C2H4/NO mixtures

    DEFF Research Database (Denmark)

    Giménez-López, J.; Alzueta, M.U.; Rasmussen, C.T.

    2011-01-01

    An experimental and kinetic modeling study of the interaction between C2H4 and NO has been performed under flow reactor conditions in the intermediate temperature range (600–900K), high pressure (60bar), and for stoichiometries ranging from reducing to oxidizing conditions. The main reaction...... pathways of the C2H4/O2/NOx conversion, the capacity of C2H4 to remove NO, and the influence of the presence of NOx on the C2H4 oxidation are analyzed. Compared to the C2H4/O2 system, the presence of NOx shifts the onset of reaction 75–150K to lower temperatures. The mechanism of sensitization involves...... the reaction HOCH2CH2OO+NO→CH2OH+CH2O+NO2, which pushes a complex system of partial equilibria towards products. This is a confirmation of the findings of Doughty et al. [3] for a similar system at atmospheric pressure. Under reducing conditions and temperatures above 700K, a significant fraction of the NOx...

  20. Electron Capture in Slow Collision of He^2++H : Revisited

    Science.gov (United States)

    Krstic, Ps

    2003-05-01

    Very early experimental data (Fite et al. al., Proc. R. Soc. A 268, 527 (1962)) for He^2++H, recent ORNL measurements for Ne^2+ + H and our theoretical estimates suggest that the electron capture cross sections for these strongly exoergic collision systems drop slower toward low collision energies than expected from previous theories. We perform a theoretical study to establish and understand the true nature of this controversy. The calculations are based on the Hidden Crossings MOCC method, augmented with rotational and turning point effects.

  1. Lower and upper chromatic numbers for BSTSs(2h - 1

    Directory of Open Access Journals (Sweden)

    Marco Buratti

    2001-08-01

    Full Text Available In [Discrete Math. 174, (1997 247-259] an infinite class of STSs(2h - 1 was found with the upper chromatic number not(χ=h. We prove that in this class, for all STSs(2h - 1 with h<10, the lower chromatic number coincides with the upper chromatic number, i.e. χ=not(χ=h and moreover, there exists a infinite sub-class of STSs with χ=not(χ=h for any value of h.

  2. Synthesis of [26-2H(3)]brassinosteroids.

    Science.gov (United States)

    Khripach, Vladimir A; Zhabinskii, Vladimir N; Konstantinova, Olga V; Antonchick, Andrey P; Schneider, Bernd

    2002-06-01

    A number of [26-2H(3)]brassinosteroids were prepared for biochemical studies. The parent, nondeuterated compounds were considered to be biosynthetic intermediates in brassinosteroid biosynthesis. Claisen rearrangement was used to construct the steroidal side chain. Deuterium was introduced by reducing the corresponding intermediates with lithium aluminium deuteride.

  3. Synthesis of 2H-Chromenones from Salicylaldehydes and Arylacetonitriles

    Directory of Open Access Journals (Sweden)

    Chengcai Li

    2017-07-01

    Full Text Available An efficient and convenient protocol for the synthesis of 2H-chromenones has been developed. In the presence of tBuOK in DMF, good to excellent yields of various chromenones were obtained from the corresponding salicylaldehydes and arylacetonitriles. No protection of inert gas atmosphere is required here.

  4. Charge transfer in H2+-H(1s) collisions

    International Nuclear Information System (INIS)

    Errea, L.F.; Macias, A.; Mendez, L.; Rabadan, I.; Riera, A.

    2005-01-01

    We present an ab initio study of H 2 + +H(1s) collisions at H 2 + impact energies between 0.4 and 50keV. Cross sections are obtained within the sudden approximation for rotation and vibration of the diatomic molecule. We have found that anisotropy effects are crucial to correctly describe this system in this energy range

  5. Transfer of deuterium from [1R-2H]- and [1S-2H] ethanol to reduced metabolites formed in vivo

    International Nuclear Information System (INIS)

    Cronholm, T.; Fors, C.

    1977-01-01

    Since alcohol dehydrogenase is stereospecific and only removes the 1-pro-R hydrogen of ethanol, it is possible to label selectively NADH formed at the alcohol dehydrogenase by using [1R- 2 H]-ethanol. In contrast, [1S- 2 H]ethanol may be used to label NADH formed in the aldehyde dehydrogenase reaction. The present investigation is an attempt to study the relationship between the NADH pools at these two dehydrogenases, with special reference to subcellular localization, by using chiral monodeuteroethanols

  6. 2H Evaporator CP class instrumentation uncertainties evaluations

    International Nuclear Information System (INIS)

    Hwang, E.

    1994-01-01

    The Evaporator Pot Temperature Instrumentations and the Steam Condensate Gamma Monitors are two instrumentation systems in the 2H Evaporator facilities that are classified as the critical protection. The temperature high alarm and interlock circuit and the temperature recorder circuit of the pot temperature instrumentation loop are described. From the gamma monitor loop, the high gamma alarm and interlock circuit, failure alarm and interlock circuit, cesium activity recorder circuit, and americium activity recorder circuit are described

  7. 2H Evaporator CP class instrumentation uncertainties evaluations

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, E.

    1994-02-10

    The Evaporator Pot Temperature Instrumentations and the Steam Condensate Gamma Monitors are two instrumentation systems in the 2H Evaporator facilities that are classified as the critical protection. The temperature high alarm and interlock circuit and the temperature recorder circuit of the pot temperature instrumentation loop are described. From the gamma monitor loop, the high gamma alarm and interlock circuit, failure alarm and interlock circuit, cesium activity recorder circuit, and americium activity recorder circuit are described. (GHH)

  8. The rate of the reaction between C2H and C2H2 at interstellar temperatures

    Science.gov (United States)

    Herbst, E.; Woon, D. E.

    1997-01-01

    The reaction between the radical C2H and the stable hydrocarbon C2H2 is one of the simplest neutral-neutral hydrocarbon reactions in chemical models of dense interstellar clouds and carbon-rich circumstellar shells. Although known to be rapid at temperatures > or = 300 K, the reaction has yet to be studied at lower temperatures. We present here ab initio calculations of the potential surface for this reaction and dynamical calculations to determine its rate at low temperature. Despite a small potential barrier in the exit channel, the calculated rate is large, showing that this reaction and, most probably, more complex analogs contribute to the formation of complex organic molecules in low-temperature sources.

  9. Characterization of Uranium in Archived 2H Evaporator Scale

    International Nuclear Information System (INIS)

    DUFF, MC

    2004-01-01

    This research was conducted to improve our fundamental understanding of the mechanisms of U accumulation with NAS in the evaporators and in other process areas at the SRS that may concentrate U in the presence of silicates, aluminum and NAS. Our study uses information gained from the characterization of solids formed in laboratory tests under similar HLW evaporator conditions to aid our interpretation of characterization data of an actual archived 2H Evaporator scale sample. These basic scientific studies will help support the basis for the continued safe operation of SRS evaporators and this fundamental information will be used to help mitigate U accumulation during evaporator operation

  10. CTMC calculation of Si2+ + H impact ionization

    International Nuclear Information System (INIS)

    Liu Chunlei; He Bin; Ning Ye; Yan Jun; Wang Jianguo

    2005-01-01

    The Si 2+ + H collision ionization is studied using classical trajectory Monte-Carlo (CTMC) method. The total cross section as functions of the energy of incident projectile, single differential cross section and double differential cross section as a functions of the energy and the angle of the ejected electron are calculated. The ionization mechanisms of soft collision, electron capture to the continuum state, binary encounter collision are demonstrated. The effect of 'saddle point' is also discussed by calculating the ejected electron distribution depending on the ratios of distances between electron and target and between electron and projectile. (author)

  11. Preparation of 2H- and 3H-labelled carvone

    International Nuclear Information System (INIS)

    Banthorpe, D.V.; Brown, G.D.

    1989-01-01

    (-)-Carvone labelled with 2 H or 3 H at C-10 was prepared by two methods. The first, involving a reversible ene reaction yielded 10-deuteriocarvone with some substitution at other reactive centres. An improvement to this route involved the decompositon of an organozinc reagent of 10-chloro-carvone which gave a better yield of product substituted only at C-10. As a preliminary to a possible radioimmunoassay with the above material, four derivatives of carvone linked to bovine serum albumin were prepared. (author)

  12. Temperature dependence of third order ion molecule reactions. The reaction H+3 + 2H2 = H+5 + H2

    International Nuclear Information System (INIS)

    Hiraoka, K.; Kebarle, P.

    1975-01-01

    The rate constants k 1 for Reaction (1): H + 3 +2H 2 = H + 5 +H 2 were measured in the temperature range 100--300 degreeK. The temperature dependence of k 1 has the form k 1 proportionalT - /subn/, where n=2.3. Pierce and Porter have reported a much stronger negative temperature dependence with n=4.6. The difference arises from a determination of k 1 at 300 degreeK obtained by Arifov and used by Porter. The present k 1 (300 degreeK) =9times10 -30 (cm 6 molecules -2 center-dotsec -1 ). This is more than an order of magnitude larger than the Arifov value. The temperature dependence of third body dependent association reactions like (1) is examined on the basis of the energy transfer theory and the recently proposed trimolecular complex transition state theory by Meot-Ner, Solomon, Field, and Gershinowitz. The temperature dependence of the rate constant for the reverse reaction (-1) is obtained from k 1 and the previously determined temperature dependence of the equilibria (1). k/sub -//sub 1/ gives a good straight line Arrhenius plot leading to k/sub -//sub 1/ =8.7times10 -6 exp(-8.4/RT) cm 3 molecules -1 center-dotsec -1 . The activation energy is in kcal/mole. The preexponential factor is much larger than the rate constant for Langevin collisions. This is typical for pyrolysis of ions involving second order activation

  13. D2-H2 equilibration over γ-irradiated zeolites

    International Nuclear Information System (INIS)

    Novakova, J.; Wichterlova, B.

    1987-01-01

    D 2 -H 2 equilibration was studied at 77 and 298 K over HY, AlHY, HZSM-5 and Alsub(x)Osub(y)HZSM-5 zeolites which had been γ-irradiated at 77 and/or 298 K. The exchange rate was found to be higher at the lower temperature regardless of the temperature of irradiation. Moreover, at 77 K the exchange rates were similar and more stable over the individual zeolites than at 298 K, thus indicating a common reaction path at 77 K. The exchange rate at 298 K depended on the zeolite type: it was more stable and higher over HZSM-5 than over HY, and extra-lattice Al increased both these properties on HY as well as on HZSM-5. The reaction mechanism is discussed in connection with the nature of defects generated by γ-irradiation. (author)

  14. 2H and 18O Freshwater Isoscapes of Scotland

    Science.gov (United States)

    Meier-Augenstein, Wolfram; Hoogewerff, Jurian; Kemp, Helen; Frew, Danny

    2013-04-01

    Scotland's freshwater lochs and reservoirs provide a vital resource for sustaining biodiversity, agriculture, food production as well as for human consumption. Regular monitoring of freshwaters by the Scottish Environment Protection Agency (SEPA) fulfils legislative requirements with regards to water quality but new scientific methods involving stable isotope analysis present an opportunity combining these mandatory monitoring schemes with fundamental research to inform and deliver on current and nascent government policies [1] through gaining a greater understanding of Scottish waters and their importance in the context of climate change, environmental sustainability and food security. For example, 2H and 18O isoscapes of Scottish freshwater could be used to underpin research and its applications in: • Climate change - Using longitudinal changes in the characteristic isotope composition of freshwater lochs and reservoirs as proxy, isoscapes will provide a means to assess if and how changes in temperature and weather patterns might impact on precipitation patterns and amount. • Scottish branding - Location specific stable isotope signatures of Scottish freshwater have the potential to be used as a tool for provenancing and thus protecting premium Scottish produce such as Scottish beef, Scottish soft fruit and Scottish Whisky. During 2011 and 2012, with the support of SEPA more than 110 samples from freshwater lochs and reservoirs were collected from 127 different locations across Scotland including the Highlands and Islands. Here we present the results of this sampling and analysis exercise isotope analyses in form of 2H and 18O isoscapes with an unprecedented grid resolution of 26.5 × 26.5 km (or 16.4 × 16.4 miles). [1] Adaptation Framework - Adapting Our Ways: Managing Scotland's Climate Risk (2009): Scotland's Biodiversity: It's in Your Hands - A strategy for the conservation and enhancement of biodiversity in Scotland (2005); Recipe For Success - Scotland

  15. Human organic cation transporter 2 (hOCT2): Inhibitor studies using S2-hOCT2 cells

    International Nuclear Information System (INIS)

    Chiba, Shoetsu; Ikawa, Toru; Takeshita, Hiroshi; Kanno, Sanae; Nagai, Tomonori; Takada, Meri; Mukai, Toshiji; Wempe, Michael F.

    2013-01-01

    Highly expressed in kidney and located on the basolateral membrane, human organic cation transporter 2 (hOCT2) can transport various compounds (i.e. drugs and toxins) into the proximal tubular cell. Using cultured proximal tubule cells stably expressing hOCT2 (i.e. S2-hOCT2 cells), we sought to probe different compound classes (e.g. analgesics, anti-depressants, anti-psychotics, disinfectant, herbicides, insecticides, local anesthetic, muscarinic acetylcholine receptor antagonist, sedatives, steroid hormone, stimulants and toxins) for their ability to inhibit 14 C-TEA uptake, a prototypical OCT2 substrate. Aconitine, amitriptyline, atropine, chlorpyrifos, diazepam, fenitrothion, haloperidol, lidocaine, malathion, mianserin, nicotine and triazolam significantly inhibited 14 C-TEA uptake; IC 50 values were 59.2, 2.4, 2.0, 20.7, 32.3, 13.2, 32.5, 104.6, 71.1, 17.7, 52.8 and 65.5 μM, respectively. In addition, aconitine, amitriptyline, atropine, chlorpyrifos, fenitrothion, haloperidol, lidocaine, and nicotine displayed competitive inhibition with K i values of 145.6, 2.5, 2.4, 24.8, 16.9, 51.6, 86.8 and 57.7 μM, respectively. These in vitro data support the notion that compounds pertaining to a wide variety of different drug classes have the potential to decrease renal clearance of drugs transported via hOCT2. Consequently, these data warrant additional studies to probe hOCT2 and its role to influence drug pharmacokinetics

  16. Ab initio study of {sup 2}H(d,{gamma}){sup 4}He, {sup 2}H(d,p){sup 3}H, and {sup 2}H(d,n){sup 4}He reactions and the tensor force

    Energy Technology Data Exchange (ETDEWEB)

    Arai, K.; Aoyama, S.; Suzuki, Y.; Descouvemont, P.; Baye, D. [Division of General Education, Nagaoka National College of Technology, 888 Nishikatakai, Nagaoka, Niigata, 940-8532 (Japan); Center for Academic Information Service, Niigata University, Niigata 950-2181 (Japan); Department of Physics, Niigata University, Niigata 950-2181, Japan and RIKEN Nishina Center, Wako 351-0198 (Japan); Physique Nucleaire Theorique et Physique Mathematique, C.P.229, Universite Libre de Bruxelles, B 1050 Brussels (Belgium); Physique Quantique, CP165/82, Universite Libre de Bruxelles, B-1050 Brussels (Belgium)

    2012-11-12

    The {sup 2}H(d,p){sup 3}H, {sup 2}H(d,n){sup 3}He, and {sup 2}H(d,{gamma}){sup 4}He reactions at low energies are studied with realistic nucleon-nucleon interactions in an ab initio approach. The obtained astrophysical S-factors are all in very good agreement with experiment. The most important channels for both transfer and radiative capture are all found to dominate thanks to the tensor force.

  17. Model dependence of the 2H electric dipole moment

    International Nuclear Information System (INIS)

    Afnan, I. R.; Gibson, B. F.

    2010-01-01

    Background: Direct measurement of the electric dipole moment (EDM) of the neutron is in the future; measurement of a nuclear EDM may well come first. The deuteron is one nucleus for which exact model calculations are feasible. Purpose: We explore the model dependence of deuteron EDM calculations. Methods: Using a separable potential formulation of the Hamiltonian, we examine the sensitivity of the deuteron EDM to variation in the nucleon-nucleon interaction. We write the EDM as the sum of two terms, the first depending on the target wave function with plane-wave intermediate states, and the second depending on intermediate multiple scattering in the 3 P 1 channel, the latter being sensitive to the off-shell behavior of the 3 P 1 amplitude. Results: We compare the full calculation with the plane-wave approximation result, examine the tensor force contribution to the model results, and explore the effect of short-range repulsion found in realistic, contemporary potential models of the deuteron. Conclusions: Because one-pion exchange dominates the EDM calculation, separable potential model calculations will provide an adequate description of the 2 H EDM until such time as a measurement better than 10% is obtained.

  18. Theoretical characterizations of novel C2H5O+ reactions

    Science.gov (United States)

    Hudson, Charles E.; McAdoo, David J.

    2004-03-01

    Assorted reactions of C2H5O+ isomers are characterized by theory, including tracing their courses by means of intrinsic reaction coordinate computations. We establish that CH3CH=OH+ eliminates methane by transferring H from oxygen to a methyl hydrogen and then to the CC bond to produce CHO++CH4. This adds to the limited knowledge of the involvement of hypervalent structures in the reactions of cations in the gas phase. Second, we characterized the course of CH3CH=OH+-->H3O++HC[triple bond; length as m-dash]CH. In this dissociation, H first migrates from the methyl to the oxygen to give O-protonated vinyl alcohol, a stable intermediate. Then the H2O swings outward to over the middle of the CC bond while one of the two hydrogens on the non-O-bearing carbon revolves to between the oxygen and the two carbons, leading to formation of a [H3O+ HC[triple bond; length as m-dash]CH] complex. This complex contains sufficient energy to dissociate its partners because a high barrier is crossed in its formation. Third, we found that methane elimination from CH3O+=CH2 involves stretching of the CH3---O bond and then rotation of the methyl so that a methyl hydrogen is pointed directly toward the oxygen. This reaction is completed by further rotation of the methyl to abstract a methylene hydrogen to the opposite side of the methyl from that initially bonded to oxygen. This clearly establishes that this dissociation takes place through an ion-neutral complex. Each of the reaction coordinates for the three preceding reactions traverses a novel bonding stage involving H, evidence that such are not unusual in gas phase ion chemistry. Finally, we showed that in the rearrangement CH3O+=CH2-->CH2=O+CH3, before Ht is transferred CH2 rotates around the C=C bond from being in the skeletal plane to being perpendicular to it, and Ht remains in the skeletal plane throughout its transfer. This pathway appears to balance avoiding an orbital symmetry-forbidden suprafacial transition state with

  19. Experimental studies of collisions of excited Li(4p) atoms with C2H4, C2H6, C3H8 and theoretical interpretation of the Li-C2H4 system

    International Nuclear Information System (INIS)

    Semmineh, Natenael; Bililign, Solomon; Hagebaum-Reignier, Denis; Jeung, Gwang-Hi

    2009-01-01

    Collisions of excited Li(4p) states with C 2 H 4 , C 2 H 6 and C 3 H 8 are studied experimentally using far-wing scattering state spectroscopy techniques. High-level ab initio quantum mechanical studies of the Li-C 2 H 4 system are conducted to explain the results of the experiment for this system. The recent and present works indicate that knowledge of the internal structure of the perturber (C 2 H 4 , C 2 H 6 and C 3 H 8 ) is essential to fully understand the interaction between the metal and the hydrocarbon molecules. The ab initio calculation shows that the Li(4d) (with little probability under the experimental conditions) and the Li(4p) can be formed directly through the laser pumping. It also shows that the Li(4s) and Li(3d) states can be formed through an electronic diabatic coupling involving a radiationless process. However, the Li(3p), Li(3s) and Li(2p) states can only be formed through a secondary diabatic coupling which is a much less probable process than the primary one. The calculation limited to two C 2v sections of the potential energy surfaces (PESs) shows peculiar multi-state crossings that we have never seen in other lithium complexes we studied

  20. 2 H-fractionations during the biosynthesis of carbohydrates and lipids imprint a metabolic signal on the δ2 H values of plant organic compounds.

    Science.gov (United States)

    Cormier, Marc-André; Werner, Roland A; Sauer, Peter E; Gröcke, Darren R; Leuenberger, Markus C; Wieloch, Thomas; Schleucher, Jürgen; Kahmen, Ansgar

    2018-04-01

    Hydrogen (H) isotope ratio (δ 2 H) analyses of plant organic compounds have been applied to assess ecohydrological processes in the environment despite a large part of the δ 2 H variability observed in plant compounds not being fully elucidated. We present a conceptual biochemical model based on empirical H isotope data that we generated in two complementary experiments that clarifies a large part of the unexplained variability in the δ 2 H values of plant organic compounds. The experiments demonstrate that information recorded in the δ 2 H values of plant organic compounds goes beyond hydrological signals and can also contain important information on the carbon and energy metabolism of plants. Our model explains where 2 H-fractionations occur in the biosynthesis of plant organic compounds and how these 2 H-fractionations are tightly coupled to a plant's carbon and energy metabolism. Our model also provides a mechanistic basis to introduce H isotopes in plant organic compounds as a new metabolic proxy for the carbon and energy metabolism of plants and ecosystems. Such a new metabolic proxy has the potential to be applied in a broad range of disciplines, including plant and ecosystem physiology, biogeochemistry and palaeoecology. © 2018 The Authors. New Phytologist © 2018 New Phytologist Trust.

  1. Kinetics of the reactions H+C2H4->C2H5, H+C2H5->2CH3 and CH3+C2H5->products studies by pulse radiolysis combined with infrared diode laser spectroscopy

    DEFF Research Database (Denmark)

    Sillesen, A.; Ratajczak, E.; Pagsberg, P.

    1993-01-01

    Formation of methyl radicals via the consecutive reactions H+C2H4+M-->C2H5+M (1) and H+C2H5-->CH3+CH3 (2a) was initiated by pulse radiolysis of 10-100 mbar H-2 in the presence of ethylene. The kinetics of CH3 Were studied by monitoring the transient infrared absorption at the Q(3, 3) line of the ...

  2. [Shikimic acid inhibits the degranulation and histamine release in RBL-2H3 cells].

    Science.gov (United States)

    Chen, Xianyong; Zheng, Qianqian; Liu, Wei; Yu, Lingling; Wang, Jinling; Li, Shigang

    2017-05-01

    Objective To study the effects of shikimic acid on the proliferation of rat RBL-2H3 cells and the degranulation of the cells induced by C48/80 and its mechanism. Methods MTT assay was performed to measure the proliferation of RBL-2H3 cells treated with 3, 10, 30 μg/mL shikimic acid. Toluidine blue staining was used to observe the degranulation of RBL-2H3 cells. The release of β-hexosaminidase from RBL-2H3 cells treated with 0, 12.5, 25, 50, 80, 100 μg/mL C48/80 was determined by substrate assay. ELISA was used to detect the histamine content in the supernatant of each treated group. Results Shikimic acid at 3, 10, 300 μg/mL had no obvious inhibitory effect on the proliferation of RBL-2H3 cells. There was a dose-effect relationship between the degranulation of RBL-2H3 cells and C48/80 concentration. Shikimic acid inhibited the degranulation of RBL-2H3 cells compared with the positive control group, the β-hexosaminidase release rate and histamine release were significantly reduced in RBL-2H3 cells treated with shikimic acid and C48/80. Conclusion Shikimic acid can inhibit the degranulation of RBL-2H3 cells and reduce histamine release.

  3. Highly precise (liquid + liquid) equilibrium and heat capacity measurements near the critical point for [Bmim][BF4] + 1H, 1H, 2H, 2H perfluoroctanol

    International Nuclear Information System (INIS)

    Pérez-Sánchez, G.; Troncoso, J.; Losada-Pérez, P.; Méndez-Castro, P.; Romaní, L.

    2013-01-01

    Highlights: • Highly precise liquid–liquid curves for [Bmim][BF 4 ] + perfluoroctanol are reported. • Critical behavior of heat capacity for the same system was also characterized. • In contrast to previous results, no coulombic/solvophobic crossover for coexistence curve diameter was found. • The system criticality shows characteristics both solvophobic and coulombic. -- Abstract: Liquid + liquid equilibrium of the system [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol using a highly precise methodology based on refractive index measurements was experimentally determined. In addition, isobaric heat capacity near the critical point was obtained. The performance of the new refractive index set-up was successfully checked against the coexistence curve of the system dimethyl carbonate + decane, since highly accurate data are available in the literature. The choice of [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol was motivated by a previous experimental work, whose results suggest that this system could present characteristics of both solvophobic and coulombic behavior, which are the two categories to which an ionic system can belong. Although this was previously observed for other ionic systems, this mixture presented a very striking feature: the diameter of the coexistence curve seemed to change its criticality in the studied temperature range, from solvophobic far away to coulombic close to the critical point. The results of this work reveal that, in fact, [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol presents characteristics of both solvophobic and coulombic criticality, but no evidence of the observed crossover over the experimental temperature range has been found

  4. Syntheses of 4-aminobutanoic acid-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/ and progabide-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Davis, B.

    1987-10-01

    4-Aminobutanoic acid-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/ were synthesized in high yield with high deuterium incorporation, and then converted into the corresponding deuterium-labelled anti-convulsant drug, progabide, by means of a transimination reaction.

  5. Fragmentations and rearrangements of metastable [C2H5OS]+ ions

    NARCIS (Netherlands)

    de Vries, Marcel; Oudman, D; Weringa, WD

    1992-01-01

    Several [C2H5OS]+ ions with different structures were generated from the appropriate precursors and their metastable ion spectra were determined. Deuterium labelled analogues of some of the [C2H5OS]+ ions were used to elucidate the nature of the observed fragmentations and their mechanisms.

  6. NKG2H-Expressing T Cells Negatively Regulate Immune Responses

    Directory of Open Access Journals (Sweden)

    Daniela Dukovska

    2018-03-01

    Full Text Available The biology and function of NKG2H receptor, unlike the better characterized members of the NKG2 family NKG2A, NKG2C, and NKG2D, remains largely unclear. Here, we show that NKG2H is able to associate with the signaling adapter molecules DAP12 and DAP10 suggesting that this receptor can signal for cell activation. Using a recently described NKG2H-specific monoclonal antibody (mAb, we have characterized the expression and function of lymphocytes that express this receptor. NKG2H is expressed at the cell surface of a small percentage of peripheral blood mononuclear cell (PBMC and is found more frequently on T cells, rather than NK cells. Moreover, although NKG2H is likely to trigger activation, co-cross-linking of this receptor with an NKG2H-specific mAb led to decreased T cell activation and proliferation in polyclonal PBMC cultures stimulated by anti-CD3 mAbs. This negative regulatory activity was seen only after cross-linking with NKG2H, but not NKG2A- or NKG2C-specific monoclonal antibodies. The mechanism underlying this negative effect is as yet unclear, but did not depend on the release of soluble factors or recognition of MHC class I molecules. These observations raise the intriguing possibility that NKG2H may be a novel marker for T cells able to negatively regulate T cell responses.

  7. Photoelectron Diffraction Imaging for C2H2 and C2H4 Chemisorbed on Si(100) Reveals a New Bonding Configuration

    International Nuclear Information System (INIS)

    Xu, S. H.; Keeffe, M.; Yang, Y.; Chen, C.; Yu, M.; Lapeyre, G. J.; Rotenberg, E.; Denlinger, J.; Yates, J. T. Jr.

    2000-01-01

    A new adsorption site for adsorbed acetylene on Si(100) is observed by photoelectron imaging based on the holographic principle. The diffraction effects in the carbon 1s angle-resolved photoemission are inverted (including the small-cone method) to obtain an image of the atom's neighboring carbon. The chemisorbed acetylene molecule is bonded to four silicon surface atoms. In contrast to the C 2 H 2 case, the image for adsorbed C 2 H 4 shows it bonded to two Si surface atoms. (c) 2000 The American Physical Society

  8. Chemopreventive effect of chalcone derivative, L2H17, in colon cancer development

    International Nuclear Information System (INIS)

    Xu, Shanmei; Chen, Minxiao; Chen, Wenbo; Hui, Junguo; Ji, Jiansong; Hu, Shuping; Zhou, Jianmin; Wang, Yi; Liang, Guang

    2015-01-01

    Colon cancer is the third most commonly diagnosed cancer and the second leading cause of cancer mortality worldwide. Chalcone and its derivatives are reported to exhibit anti-cancer effects in several cancer cell lines, including colon cancer cells. In addition, chalcones have advantages such as poor interaction with DNA and low risk of mutagenesity. In our previous study, a group of chalcone derivatives were synthesized and exhibited strong anti-inflammatory activities. In this study, we evaluated the anti-cancer effects of the chalcone derivative, L2H17, in colon cancer cells. The cytotoxicities of L2H17 on various colon cancer cell lines were investigated by MTT and clonogenic assay. Cell cycle and apoptosis analysis were performed to evaluate the molecular mechanism of L2H17-mediated inhibition of tumor growth. Also, scratch wound and matrigel invasion experiments were performed to estimate the cell migration and invasion after L2H17 treatment. Finally, we observed the anti-colon cancer effects of L2H17 in vivo. Our data show that compound L2H17 exhibited selective cytotoxic effect on colon cancer cells, via inducing G0/G1 cell cycle arrest and apoptosis in CT26.WT cells. Furthermore, L2H17 treatment decreased cell migration and invasion of CT26.WT cells. In addition, L2H17 possessed marked anti-tumor activity in vivo. The molecular mechanism of L2H17-mediated inhibition of tumor promotion and progression were function through inactivated NF-κB and Akt signaling pathways. All these findings show that L2H17 might be a potential growth inhibitory chalcones derivative for colon cancer cells

  9. Synthesis and spectroscopic stereospecificity assay of the deuterated quinolizidine alkaloids (2S)-[2H]- and (2R)-[2H]-sparteine

    International Nuclear Information System (INIS)

    Ebner, T.; Meese, C.O.; Rebell, J.

    1989-01-01

    Borohydride reduction of the (+)-1,2-dehydrosparteinium salts proceeds almost exclusively from the Si side, yielding, respectively, the stereoselectively (2S)(β)-deuterated (-)-sparteine and the (2R)(α)-deuterated (-)-sparteine. Stereo-chemistry and isotopic purity of the deuterium label (≥98%) are established unequivocally by 1 H, 2 H and 13 C NMR spectroscopy. (author)

  10. Synthesis and spectroscopic stereospecificity assay of the deuterated quinolizidine alkaloids (2S)-( sup 2 H)- and (2R)-( sup 2 H)-sparteine

    Energy Technology Data Exchange (ETDEWEB)

    Ebner, T.; Meese, C.O. (Fischer-Bosch Inst. fuer Klinische Pharmakologie, Stuttgart (Germany, F.R.)); Rebell, J. (Stuttgart Univ. (Germany, F.R.). Inst. fuer Organische Chemie); Fischer, P. (Stuttgart Univ. (Germany, F.R.). Inst. fuer Organische Chemie Fischer-Bosch Inst. fuer Klinische Pharmakologie, Stuttgart (Germany, F.R.))

    1989-04-01

    Borohydride reduction of the (+)-1,2-dehydrosparteinium salts proceeds almost exclusively from the Si side, yielding, respectively, the stereoselectively (2S)({beta})-deuterated (-)-sparteine and the (2R)({alpha})-deuterated (-)-sparteine. Stereo-chemistry and isotopic purity of the deuterium label ({>=}98%) are established unequivocally by {sup 1}H, {sup 2}H and {sup 13}C NMR spectroscopy. (author).

  11. Direct measurements of rate constants for the reactions of CH3 radicals with C2H6, C2H4, and C2H2 at high temperatures.

    Science.gov (United States)

    Peukert, S L; Labbe, N J; Sivaramakrishnan, R; Michael, J V

    2013-10-10

    The shock tube technique has been used to study the reactions CH3 + C2H6 → C2H4 + CH4 + H (1), CH3 + C2H4 → Products + H (2), and CH3 + C2H2 → Products + H (3). Biacetyl, (CH3CO)2, was used as a clean high temperature thermal source for CH3-radicals for all the three reactions studied in this work. For reaction 1, the experiments span a T-range of 1153 K ≤ T ≤ 1297 K, at P ~ 0.4 bar. The experiments on reaction 2 cover a T-range of 1176 K ≤ T ≤ 1366 K, at P ~ 1.0 bar, and those on reaction 3 a T-range of 1127 K ≤ T ≤ 1346 K, at P ~ 1.0 bar. Reflected shock tube experiments performed on reactions 1-3, monitored the formation of H-atoms with H-atom Atomic Resonance Absorption Spectrometric (ARAS). Fits to the H-atom temporal profiles using an assembled kinetics model were used to make determinations for k1, k2, and k3. In the case of C2H6, the measurements of [H]-atoms were used to derive direct high-temperature rate constants, k1, that can be represented by the Arrhenius equation k1(T) = 5.41 × 10(-12) exp(-6043 K/T) cm(3) molecules(-1) s(-1) (1153 K ≤ T ≤ 1297 K) for the only bimolecular process that occurs, H-atom abstraction. TST calculations based on ab initio properties calculated at the CCSD(T)/CBS//M06-2X/cc-pVTZ level of theory show excellent agreement, within ±20%, of the measured rate constants. For the reaction of CH3 with C2H4, the present rate constant results, k2', refer to the sum of rate constants, k(2b) + k(2c), from two competing processes, addition-elimination, and the direct abstraction CH3 + C2H4 → C3H6 + H (2b) and CH3 + C2H4 → C2H2 + H + CH4 (2c). Experimental rate constants for k2' can be represented by the Arrhenius equation k2'(T) = 2.18 × 10(-10) exp(-11830 K/T) cm(3) molecules(-1) s(-1) (1176 K ≤ T ≤ 1366 K). The present results are in excellent agreement with recent theoretical predictions. The present study provides the only direct measurement for the high-temperature rate constants for these channels

  12. New determination of the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reaction rates at astrophysical energies

    Energy Technology Data Exchange (ETDEWEB)

    Tumino, A.; Spartà, R.; Spitaleri, C.; Pizzone, R. G.; La Cognata, M.; Rapisarda, G. G.; Romano, S.; Sergi, M. L. [Laboratori Nazionali del Sud-INFN, Catania (Italy); Mukhamedzhanov, A. M. [Cyclotron Institute Texas A and M University-College Station, Texas (United States); Typel, S. [GSI Helmholtzzentrum für Schwerionenforschung GmbH-Theorie Darmstadt (Germany); Tognelli, E.; Degl' Innocenti, S.; Prada Moroni, P. G. [Dipartimento di Fisica, Università di Pisa, and INFN-Sezione di Pisa, Pisa (Italy); Burjan, V.; Kroha, V.; Hons, Z.; Mrazek, J.; Piskor, S. [Nuclear Physics Institute of ASCR-Rez near Prague (Czech Republic); Lamia, L., E-mail: tumino@lns.infn.it [Dipartimento di Fisica e Astronomia, Università degli Studi di Catania, Catania (Italy)

    2014-04-20

    The cross sections of the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions have been measured via the Trojan Horse method applied to the quasi-free {sup 2}H({sup 3}He,p {sup 3}H){sup 1}H and {sup 2}H({sup 3}He,n {sup 3}He){sup 1}H processes at 18 MeV off the proton in {sup 3}He. For the first time, the bare nucleus S(E) factors have been determined from 1.5 MeV, across the relevant region for standard Big Bang nucleosynthesis, down to the thermal energies of deuterium burning in the pre-main-sequence (PMS) phase of stellar evolution, as well as of future fusion reactors. Both the energy dependence and the absolute value of the S(E) factors deviate by more than 15% from the available direct data and existing fitting curves, with substantial variations in the electron screening by more than 50%. As a consequence, the reaction rates for astrophysics experience relevant changes, with a maximum increase of up to 20% at the temperatures of the PMS phase. From a recent primordial abundance sensitivity study, it turns out that the {sup 2}H(d,n){sup 3}He reaction is quite influential on {sup 7}Li, and the present change in the reaction rate leads to a decrease in its abundance by up to 10%. The present reaction rates have also been included in an updated version of the FRANEC evolutionary code to analyze their influence on the central deuterium abundance in PMS stars with different masses. The largest variation of about 10%-15% pertains to young stars (≤1 Myr) with masses ≥1 M {sub ☉}.

  13. New determination of the 2H(d,p)3H and 2H(d,n)3He reaction rates at astrophysical energies

    International Nuclear Information System (INIS)

    Tumino, A.; Spartà, R.; Spitaleri, C.; Pizzone, R. G.; La Cognata, M.; Rapisarda, G. G.; Romano, S.; Sergi, M. L.; Mukhamedzhanov, A. M.; Typel, S.; Tognelli, E.; Degl'Innocenti, S.; Prada Moroni, P. G.; Burjan, V.; Kroha, V.; Hons, Z.; Mrazek, J.; Piskor, S.; Lamia, L.

    2014-01-01

    The cross sections of the 2 H(d,p) 3 H and 2 H(d,n) 3 He reactions have been measured via the Trojan Horse method applied to the quasi-free 2 H( 3 He,p 3 H) 1 H and 2 H( 3 He,n 3 He) 1 H processes at 18 MeV off the proton in 3 He. For the first time, the bare nucleus S(E) factors have been determined from 1.5 MeV, across the relevant region for standard Big Bang nucleosynthesis, down to the thermal energies of deuterium burning in the pre-main-sequence (PMS) phase of stellar evolution, as well as of future fusion reactors. Both the energy dependence and the absolute value of the S(E) factors deviate by more than 15% from the available direct data and existing fitting curves, with substantial variations in the electron screening by more than 50%. As a consequence, the reaction rates for astrophysics experience relevant changes, with a maximum increase of up to 20% at the temperatures of the PMS phase. From a recent primordial abundance sensitivity study, it turns out that the 2 H(d,n) 3 He reaction is quite influential on 7 Li, and the present change in the reaction rate leads to a decrease in its abundance by up to 10%. The present reaction rates have also been included in an updated version of the FRANEC evolutionary code to analyze their influence on the central deuterium abundance in PMS stars with different masses. The largest variation of about 10%-15% pertains to young stars (≤1 Myr) with masses ≥1 M ☉ .

  14. Natural 4-Hydroxy-2,5-dimethyl-3(2H)-furanone (Furaneol®)

    OpenAIRE

    Wilfried Schwab

    2013-01-01

    4-Hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF, furaneol®) and its methyl ether 2,5-dimethyl-4-methoxy-3(2H)-furanone (DMMF) are import aroma chemicals and are considered key flavor compounds in many fruit. Due to their attractive sensory properties they are highly appreciated by the food industry. In fruits 2,5-dimethyl-3(2H)-furanones are synthesized by a series of enzymatic steps whereas HDMF is also a product of the Maillard reaction. Numerous methods for the synthetic preparation of these c...

  15. Homotopy Algorithm for Fixed Order Mixed H2/H(infinity) Design

    Science.gov (United States)

    Whorton, Mark; Buschek, Harald; Calise, Anthony J.

    1996-01-01

    Recent developments in the field of robust multivariable control have merged the theories of H-infinity and H-2 control. This mixed H-2/H-infinity compensator formulation allows design for nominal performance by H-2 norm minimization while guaranteeing robust stability to unstructured uncertainties by constraining the H-infinity norm. A key difficulty associated with mixed H-2/H-infinity compensation is compensator synthesis. A homotopy algorithm is presented for synthesis of fixed order mixed H-2/H-infinity compensators. Numerical results are presented for a four disk flexible structure to evaluate the efficiency of the algorithm.

  16. trans-2-Phenyl-4-thiophenoxy-3,4-dihydro-2H-1-benzothiopyran

    Directory of Open Access Journals (Sweden)

    Rammohan Pal

    2011-02-01

    Full Text Available Iodine-catalyzed cyclocondensation of cinnamaldehyde and thiophenol yields rapidly trans-2-phenyl-4-thiophenoxy-3,4-dihydro-2H-1-benzothiopyran in excellent yield with very high diastereoselectivity.

  17. Clinical significance of 2 h plasma concentrations of first-line anti-tuberculosis drugs

    DEFF Research Database (Denmark)

    Prahl, Julie B; Johansen, Isik S; Cohen, Arieh S

    2014-01-01

    OBJECTIVES: To study 2 h plasma concentrations of the first-line tuberculosis drugs isoniazid, rifampicin, ethambutol and pyrazinamide in a cohort of patients with tuberculosis in Denmark and to determine the relationship between the concentrations and the clinical outcome. METHODS: After 6......-207 days of treatment (median 34 days) 2 h blood samples were collected from 32 patients with active tuberculosis and from three patients receiving prophylactic treatment. Plasma concentrations were determined using LC-MS/MS. Normal ranges were obtained from the literature. Clinical charts were reviewed...... failure occurred more frequently when the concentrations of isoniazid and rifampicin were both below the normal ranges (P = 0.013) and even more frequently when they were below the median 2 h drug concentrations obtained in the study (P = 0.005). CONCLUSIONS: At 2 h, plasma concentrations of isoniazid...

  18. Mechanism of plutonium metal dissolution in HNO3-HF-N2H4 solution

    International Nuclear Information System (INIS)

    Karraker, D.G.

    1985-01-01

    An oxidation-reduction balance of the products of the dissolution of plutonium metal and alloys in HNO 3 -HF-N 2 H 4 solution shows that the major reactions during dissolution are the reduction of nitrate to NH 3 , N 2 and N 2 O by the metal, and the oxidation of H free radicals to NH 3 by N 2 H 4 . Reactions between HNO 3 and N 2 H 4 produce varying amounts of HN 3 . The reaction rate is greater for delta-Pu than alpha-Pu, and is increased by higher concentrations of HF and HNO 3 . The low yield of reduced nitrogen species indicates that nitrate is reduced on the metal surface without producing a significant concentration of species that react with N 2 H 4 . It is conjectured that intermediate Pu valences and electron transfer within the metal are involved. 7 refs., 3 tabs

  19. Ecocatalysis for 2H-chromenes synthesis: an integrated approach for phytomanagement of polluted ecosystems.

    Science.gov (United States)

    Escande, Vincent; Velati, Alicia; Grison, Claude

    2015-04-01

    A direct, general and efficient method to synthesize 2H-chromenes (2H-benzo[b]pyrans), identified as environmentally friendly pesticides, has been developed. This approach lays on the new concept of ecocatalysis, which involves the use of biomass from phytoextraction processes, as a valuable source of metallic elements for chemical synthesis. This methodology is similar or superior to known methods, affording 2H-chromenes with good to excellent yields (60-98%), including the preparation of precocene I, a natural insect growth regulator, with 91% yield. The approach is ideal for poor reactive substrates such as phenol or naphthol, classically transformed into 2H-chromenes by methodologies associated with environmental issues. These results illustrate the interest of combining phytoextraction and green synthesis of natural insecticides.

  20. Incorporation of 2H-labelled cadaverines into the quinolizidine alkaloids in Baptisia australis

    International Nuclear Information System (INIS)

    Robins, D.J.; Sheldrake, G.N.

    1988-01-01

    The incorporation of 2 H-labelled cadaverines into the quinolizidine alkaloids, sparteine and N-methylcytisine, in Baptisia australis has been studied in order to gain more information about the formation of these alkaloids. (author)

  1. Epitaxial growth and electronic structure of oxyhydride SrVO{sub 2}H thin films

    Energy Technology Data Exchange (ETDEWEB)

    Katayama, Tsukasa; Chikamatsu, Akira, E-mail: chikamatsu@chem.s.u-tokyo.ac.jp; Yamada, Keisuke; Onozuka, Tomoya [Department of Chemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); Shigematsu, Kei [Kanagawa Academy of Science and Technology, Kawasaki, Kanagawa 213-0012 (Japan); Minohara, Makoto; Kumigashira, Hiroshi [Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki 305-0801 (Japan); Ikenaga, Eiji [Japan Synchrotron Radiation Research Institute (JASRI)/SPring-8, Mikazuki-cho, Hyogo 679-5198 (Japan); Hasegawa, Tetsuya [Department of Chemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology, Kawasaki, Kanagawa 213-0012 (Japan)

    2016-08-28

    Oxyhydride SrVO{sub 2}H epitaxial thin films were fabricated on SrTiO{sub 3} substrates via topotactic hydridation of oxide SrVO{sub 3} films using CaH{sub 2}. Structural and composition analyses suggested that the SrVO{sub 2}H film possessed one-dimensionally ordered V-H{sup −}-V bonds along the out-of-plane direction. The synthesis temperature could be lowered by reducing the film thickness, and the SrVO{sub 2}H film was reversible to SrVO{sub 3} by oxidation through annealing in air. Photoemission and X-ray absorption spectroscopy measurements revealed the V{sup 3+} valence state in the SrVO{sub 2}H film, indicating that the hydrogen existed as hydride. Furthermore, the electronic density of states was highly suppressed at the Fermi energy, consistent with the prediction that tetragonal distortion induces metal to insulation transition.

  2. Epitaxial growth and electronic structure of oxyhydride SrVO2H thin films

    Science.gov (United States)

    Katayama, Tsukasa; Chikamatsu, Akira; Yamada, Keisuke; Shigematsu, Kei; Onozuka, Tomoya; Minohara, Makoto; Kumigashira, Hiroshi; Ikenaga, Eiji; Hasegawa, Tetsuya

    2016-08-01

    Oxyhydride SrVO2H epitaxial thin films were fabricated on SrTiO3 substrates via topotactic hydridation of oxide SrVO3 films using CaH2. Structural and composition analyses suggested that the SrVO2H film possessed one-dimensionally ordered V-H--V bonds along the out-of-plane direction. The synthesis temperature could be lowered by reducing the film thickness, and the SrVO2H film was reversible to SrVO3 by oxidation through annealing in air. Photoemission and X-ray absorption spectroscopy measurements revealed the V3+ valence state in the SrVO2H film, indicating that the hydrogen existed as hydride. Furthermore, the electronic density of states was highly suppressed at the Fermi energy, consistent with the prediction that tetragonal distortion induces metal to insulation transition.

  3. Synthesizing multi-objective H2/H-infinity dynamic controller using evolutionary algorithms

    DEFF Research Database (Denmark)

    Pedersen, Gerulf; Langballe, A.S.; Wisniewski, Rafal

    This paper covers the design of an Evolutionary Algorithm (EA), which should be able to synthesize a mixed H2/H-infinity. It will be shown how a system can be expressed as Matrix Inequalities (MI) and these will then be used in the design of the EA. The main objective is to examine whether a mixed...... H2/H-infinity controller is feasible, and if so, how the optimal mixed controller might befound....

  4. Synthesizing mixed H2/H-infinity dynamic controller using evolutionary algorithms

    DEFF Research Database (Denmark)

    Pedersen, Gerulf; Langballe, A.S.; Wisniewski, Rafal

    2001-01-01

    This paper covers the design of an Evolutionary Algorithm (EA), which should be able to synthesize a mixed H2/H-infinity. It will be shown how a system can be expressed as Matrix Inequalities (MI) and these will then be used in the design of the EA. The main objective is to examine whether a mixed...... H2/H-infinity controller is feasible, and if so, how the optimal mixed controller might befound....

  5. The C2H3O+ chemi-ion acetyl cation or O-protonated ketene

    DEFF Research Database (Denmark)

    Egsgaard, H.; Carlsen, L.

    1995-01-01

    The C2H3O+ chemi-ion sampled from a premixed methane/oxygen flame has been demonstrated to be the acetyl cation based on ion-molecule reactions with isoprene and 1,3-dioxolane.......The C2H3O+ chemi-ion sampled from a premixed methane/oxygen flame has been demonstrated to be the acetyl cation based on ion-molecule reactions with isoprene and 1,3-dioxolane....

  6. H2-H2O-HI Hydrogen Separation in H2-H2O-HI Gaseous Mixture Using the Silica Membrane

    International Nuclear Information System (INIS)

    Pandiangan, Tumpal

    2002-01-01

    It was evaluated aiming at the application for hydrogen iodide decomposition in the thermochemical lS process. Porous alumina tube having pore size of 0.1 μm was modified by chemical vapor deposition using tetraethoxysilane. The permeance single gas of He, H 2 , and N 2 was measured at 300-600 o C. Hydrogen permeance of the modified membrane at a permeation temperature of 600 o C was about 5.22 x 10 -08 mol/Pa m 2 s, and 3.2 x 10 -09 of using gas mixture of H 2 -H 2 O-HI, where as HI permeances was below 1 x 10 -10 mol/Pa m 2 s. The Hydrogen permeance relative was not changed after 25 hours exposure in a mixture of H 2 -H 2 O-HI gas at the temperature of 450 o C. (author)

  7. Felix Spectroscopy of Likely Astronomical Molecular Ions: HC_3O^+, C_2H_3CNH^+, and C_2H_5CNH^+

    Science.gov (United States)

    Thorwirth, Sven; Asvany, Oskar; Brünken, Sandra; Jusko, Pavol; Schlemmer, Stephan; Martin-Drumel, Marie-Aline; McCarthy, Michael C.

    2017-06-01

    Infrared signatures of three molecular ions of relevance to the interstellar medium and planetary atmospheres have been detected at the Free Electron Laser for Infrared eXperiments, FELIX, at Radboud University (Nijmegen, The Netherlands) in combination with the 4K FELion 22-pole ion trap facility. Mid-infrared vibrational modes of protonated tricarbon monoxide, HC_3O^+, protonated vinyl cyanide, C_2H_3CNH^+, and protonated ethyl cyanide, C_2H_5CNH^+, were detected using resonant photodissociation of the respective Ne-complexes by monitoring the depletion of their cluster mass signal as a function of wavenumber. The infrared fingerprints compare very favorably with results from high-level quantum-chemical calculations performed at the CCSD(T) level of theory.

  8. {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions at sub-coulomb energies

    Energy Technology Data Exchange (ETDEWEB)

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A. M.; Typel, S.; Sparta, R.; Aliotta, M.; Kroha, V.; Hons, Z.; La Cognata, M.; Lamia, L.; Pizzone, R. G.; Mrazek, J.; Pizzone, R. G.; Rapisarda, G. G.; Romano, S.; Sergi, M. L. [Universita degli Studi di Enna Kore, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Cyclotron Institute Texas A and M University - College Station, Texas (United States); Excellence Cluster Universe - Technische Universitaet Muenchen, Garching, Germany and GSI Helmholtzzentrum fuer Schwerionenforschung GmbH - Theorie Darmstadt (Germany); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); School of Physics and Astronomy - University of Edinburgh, SUPA (United Kingdom); Nuclear Physics Institute of ASCR - Rez near Prague (Czech Republic); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Nuclear Physics Institute of ASCR - Rez near Prague (Czech Republic); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy)

    2012-11-20

    The {sup 2}H({sup 3}He,p{sup 3}H){sup 1}H and {sup 2}H({sup 3}He,n{sup 3}He){sup 1}H processes have been measured in quasi free kinematics to investigate for the first time the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions by means of the Trojan Horse Method. The {sup 3}He+d experiment was performed at 18 MeV, corresponding the a d-d energy range from 1.5 MeV down to 2 keV. This range overlaps with the relevant region for Standard Big Bang Nucleosynthesis as well as with the thermal energies of future fusion reactors and deuterium burning in the Pre Main Sequence phase of stellar evolution. This is the first pioneering experiment in quasi free regime where the charged spectator is detected. Both the energy dependence and the absolute value of the bare nucleus S(E) factors have been extracted for the first time. They deviate by more than 15% from available direct data with new S(0) values of 57.4{+-}1.8 MeVb for {sup 3}H+p and 60.1{+-}1.9 MeVb for {sup 3}He+n. None of the existing fitting curves is able to provide the correct slope of the new data in the full range, thus calling for a revision of the theoretical description. This has consequences in the calculation of the reaction rates with more than a 25% increase at the temperatures of future fusion reactors.

  9. 2H(d,p)3H and 2H(d,n)3He reactions at sub-coulomb energies

    International Nuclear Information System (INIS)

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A. M.; Typel, S.; Spartá, R.; Aliotta, M.; Kroha, V.; Hons, Z.; La Cognata, M.; Lamia, L.; Pizzone, R. G.; Mrazek, J.; Pizzone, R. G.; Rapisarda, G. G.; Romano, S.; Sergi, M. L.

    2012-01-01

    The 2 H( 3 He,p 3 H) 1 H and 2 H( 3 He,n 3 He) 1 H processes have been measured in quasi free kinematics to investigate for the first time the 2 H(d,p) 3 H and 2 H(d,n) 3 He reactions by means of the Trojan Horse Method. The 3 He+d experiment was performed at 18 MeV, corresponding the a d-d energy range from 1.5 MeV down to 2 keV. This range overlaps with the relevant region for Standard Big Bang Nucleosynthesis as well as with the thermal energies of future fusion reactors and deuterium burning in the Pre Main Sequence phase of stellar evolution. This is the first pioneering experiment in quasi free regime where the charged spectator is detected. Both the energy dependence and the absolute value of the bare nucleus S(E) factors have been extracted for the first time. They deviate by more than 15% from available direct data with new S(0) values of 57.4±1.8 MeVb for 3 H+p and 60.1±1.9 MeVb for 3 He+n. None of the existing fitting curves is able to provide the correct slope of the new data in the full range, thus calling for a revision of the theoretical description. This has consequences in the calculation of the reaction rates with more than a 25% increase at the temperatures of future fusion reactors.

  10. BROAD N2H+ EMISSION TOWARD THE PROTOSTELLAR SHOCK L1157-B1

    International Nuclear Information System (INIS)

    Codella, C.; Fontani, F.; Gómez-Ruiz, A.; Vasta, M.; Viti, S.; Ceccarelli, C.; Lefloch, B.; Podio, L.; Benedettini, M.; Busquet, G.; Caselli, P.

    2013-01-01

    We present the first detection of N 2 H + toward a low-mass protostellar outflow, namely, the L1157-B1 shock, at ∼0.1 pc from the protostellar cocoon. The detection was obtained with the IRAM 30 m antenna. We observed emission at 93 GHz due to the J = 1-0 hyperfine lines. Analysis of this emission coupled with HIFI CHESS multiline CO observations leads to the conclusion that the observed N 2 H + (1-0) line originated from the dense (≥10 5 cm –3 ) gas associated with the large (20''-25'') cavities opened by the protostellar wind. We find an N 2 H + column density of a few 10 12 cm –2 corresponding to an abundance of (2-8) × 10 –9 . The N 2 H + abundance can be matched by a model of quiescent gas evolved for more than 10 4 yr, i.e., for more than the shock kinematical age (≅2000 yr). Modeling of C-shocks confirms that the abundance of N 2 H + is not increased by the passage of the shock. In summary, N 2 H + is a fossil record of the pre-shock gas, formed when the density of the gas was around 10 4 cm –3 , and then further compressed and accelerated by the shock

  11. Laboratory studies of 2H evaporator scale dissolution in dilute nitric acid

    International Nuclear Information System (INIS)

    Oji, L.

    2014-01-01

    The rate of 2H evaporator scale solids dissolution in dilute nitric acid has been experimentally evaluated under laboratory conditions in the SRNL shielded cells. The 2H scale sample used for the dissolution study came from the bottom of the evaporator cone section and the wall section of the evaporator cone. The accumulation rate of aluminum and silicon, assumed to be the two principal elemental constituents of the 2H evaporator scale aluminosilicate mineral, were monitored in solution. Aluminum and silicon concentration changes, with heating time at a constant oven temperature of 90 deg C, were used to ascertain the extent of dissolution of the 2H evaporator scale mineral. The 2H evaporator scale solids, assumed to be composed of mostly aluminosilicate mineral, readily dissolves in 1.5 and 1.25 M dilute nitric acid solutions yielding principal elemental components of aluminum and silicon in solution. The 2H scale dissolution rate constant, based on aluminum accumulation in 1.5 and 1.25 M dilute nitric acid solution are, respectively, 9.21E-04 ± 6.39E-04 min -1 and 1.07E-03 ± 7.51E-05 min -1 . Silicon accumulation rate in solution does track the aluminum accumulation profile during the first few minutes of scale dissolution. It however diverges towards the end of the scale dissolution. This divergence therefore means the aluminum-to-silicon ratio in the first phase of the scale dissolution (non-steady state conditions) is different from the ratio towards the end of the scale dissolution. Possible causes of this change in silicon accumulation in solution as the scale dissolution progresses may include silicon precipitation from solution or the 2H evaporator scale is a heterogeneous mixture of aluminosilicate minerals with several impurities. The average half-life for the decomposition of the 2H evaporator scale mineral in 1.5 M nitric acid is 12.5 hours, while the half-life for the decomposition of the 2H evaporator scale in 1.25 M nitric acid is 10.8 hours

  12. Investigation of the Na2(H2PO2)2 - Ba(H2PO2)2 - H2O Water-Salt Ternary System at Room Temperature

    OpenAIRE

    Erge, Hasan; Turan, Hakan; Kul, Ali Riza

    2016-01-01

    Objective: In this study, the solubility, density, conductivity and phase equilibria of the Na2(H2PO2)2-Ba(H2PO2)2-H2O ternary system located in the structure of the Na+, Ba2+, (H2PO2)-//H2O quaternary reciprocal water-salt system were investigated using physicochemical analysis methods. Material and Methods: Riedel-de Haen and Merck salts were used to investigate the solubility and phase equilibria of the Na2(H2PO2)2 -Ba(H2PO2)2-H2O ternary water–salt system at room temperature Res...

  13. Adsorption, hydrogenation and dehydrogenation of C2H on a CoCu bimetallic layer

    Science.gov (United States)

    Wu, Donghai; Yuan, Jinyun; Yang, Baocheng; Chen, Houyang

    2018-05-01

    In this paper, adsorption, hydrogenation and dehydrogenation of C2H on a single atomic layer of bimetallic CoCu were investigated using first-principles calculations. The CoCu bimetallic layer is formed by Cu replacement of partial Co atoms on the top layer of a Co(111) surface. Our adsorption and reaction results showed those sites, which have stronger adsorption energy of C2H, possess higher reactivity. The bimetallic layer possesses higher reactivity than either of the pure monometallic layer. A mechanism of higher reactivity of the bimetallic layer is proposed and identified, i.e. in the bimetallic catalyst, the catalytic performance of one component is promoted by the second component, and in our work, the catalytic performance of Co atoms in the bimetallic layer are improved by introducing Cu atoms, lowing the activation barrier of the reaction of C2H. The bimetallic layer could tune adsorption and reaction of C2H by modulating the ratio of Co and Cu. Results of adsorption energies and adsorption configurations reveal that C2H prefers to be adsorbed in parallel on both the pure Co metallic and CoCu bimetallic layers, and Co atoms in subsurface which support the metallic or bimetallic layer have little effect on C2H adsorption. For hydrogenation reactions, the products greatly depend on the concentration and initial positions of hydrogen atoms, and the C2H hydrogenation forming acetylene is more favorable than forming vinylidene in both thermodynamics and kinetics. This study would provide fundamental guidance for hydrocarbon reactions on Co-based and/or Cu-based bimetallic surface chemistry and for development of new bimetallic catalysts.

  14. Experimental and Kinetic Modeling Study of C2H2Oxidation at High Pressure

    DEFF Research Database (Denmark)

    Lopez, Jorge Gimenez; Rasmussen, Christian Tihic; Hashemi, Hamid

    2016-01-01

    diagram for C2H3 + O2 by Goldsmith et al. and on new ab initio calculations, respectively. The C2H2 + HO2 reaction involves nine pressure- and temperature-dependent product channels, with formation of triplet CHCHO being dominant under most conditions. The barrier to reaction for C2H2 + O2 was found......A detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure has been developed and evaluated experimentally. The rate coefficients for the reactions of C2H2 with HO2 and O2 were investigated, based on the recent analysis of the potential energy...... to be more than 50 kcal mol−1 and predictions of the initiation temperature were not sensitive to this reaction. Experiments were conducted with C2H2/O2 mixtures highly diluted in N2 in a high-pressure flow reactor at 600–900 K and 60 bar, varying the reaction stoichiometry from very lean to fuel...

  15. Equations for effective nuclear fields taking account of 2p2h configurations

    International Nuclear Information System (INIS)

    Kamerdzhiev, S.P.

    1977-01-01

    Equations taking into account 1p1h and 2p2h configurations were obta+ned by means of effective fields in the nucleus. The consideration is restricted by the even-even Fermi system only with particle-hole interaction and by the first order with respect to an external field, which corresponds to the case of an even-even nucleus without pairing in a weak external field. The principal results of the investigation are as follows: a set of equations for effective fields V 2 and V 4 is obtained by the Green function method; the solutxon of the set makes it possible to consider 1p1h and 2p2h configurations consecutively and dispense with the Hartree-Fock self-consistence. The equations for V 2 and V 4 can be used to obtain quantum equations taking into account 2p2h configurations and their effect on 1p1h states. Allowance for integration regions far removed from the Fermi surface results in the appearance of the V 4 0 seed portion in the V 4 effective field. Taking into account 2p2h configurations at V 4 0 not equal to 0 changes the form of the seed multipole operator of a nucleus; a new term appears in the expression for transition probability. As a rule, the V 4 0 value was neglected in investigations dealing with the 2p2h configuration

  16. Tetrahedral silsesquioxane-C2H2Ti complex for hydrogen storage

    Science.gov (United States)

    Konda, Ravinder; Tavhare, Priyanka; Ingale, Nilesh; Chaudhari, Ajay

    2018-04-01

    The interaction of molecular hydrogen with tetrahedral silsesquioxane (T4)-C2H2Ti complex has been studied using Density Functional Theory with M06-2X functional and MP2 method with 6-311++G** basis set. T4-C2H2Ti complex can absorb maximum five hydrogen molecules with the gravimetric hydrogen storage capacity of 3.4 wt %. Adsorption energy calculations show that H2 adsorption on T4-C2H2Ti complex is favorable at room temperature by both the methods. We have studied the effect of temperature and pressure on Gibbs free energy corrected adsorption energies. Molecular dynamics simulations for H2 adsorbed T4-C2H2Ti complex have also been performed at 300K and show that loosely bonded H2 molecule flies away within 1fs. Various interaction energies within the complex are studied. Stability of a complex is predicted by means of a gap between Highest Occupied Molecular Orbital (HUMO) and Lowest Unoccupied Molecular Orbital (LUMO). The H2 desorption temperature for T4-C2H2Ti complex is calculated with Van't Hoff equation and it is found to be 229K.

  17. Bulk Soil Organic Matter d2H as a Precipitation Proxy

    Science.gov (United States)

    Williams, E. K.; Terwilliger, V. J.; Nakamoto, B. J.; Berhe, A. A.; Fogel, M. L.

    2016-12-01

    The stable hydrogen isotopic composition (d2H) of leaf waxes have traditionally been used to infer modern and paleoclimate precipitation sources. However, the extent to which evapotranspiration of leaf waters affects the d2H of plant leaf waxes remains hotly contested with offsets varying between species. Because of the relative importance of root organic matter contribution to bulk soil pools compared to litter/leaves and the minimal fractionation between soil water and root material, it is plausible that bulk soil organic matter d2H may be an option for modern and paleoclimate precipitation reconstructions. In this study, we analyzed the non-exchangeable d2H composition of roots, litter, leaves, and bulk soils along an elevation gradient in the southern Sierra Nevada range (USA). Our results show a consistent offset of 30 ± 3‰ in bulk soil organic matter in surface soils from the measured precipitation. This consistent relationship with precipitation was not found in any of the other organic materials that we measured and implies that d2H bulk soil organic matter can record precipitation signals regardless of above-ground species composition. Additionally, we utilized physical density fractionation to determine which fractions (which vary in level of mineral association and in turnover time) of the soil control this relationship. These findings and how this relationship holds with depth will be presented in conjunction with data from a soil profile on the Ethiopian plateau spanning 6000 years.

  18. Solid-state {sup 2}H NMR investigations in guest-host systems and plastic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Garibay, J.A.V.

    2004-07-01

    Variable temperature {sup 2}H NMR investigations have been carried out to study the molecular behavior of perdeuterated benzene and pyridine in the inclusion compound with tris-(1,2-dioxyphenyl)-cyclotriphosphazene. Here, a comprehensive variable temperature {sup 2}H NMR study is presented comprising line shape studies and relaxation experiments. The experimental data clearly indicate the presence of highly mobile guest species. Sample cooling gives rise to characteristic line shape effects that can be attributed to a slow-down of the rotational motion. Additional {sup 2}H NMR measurements were performed on the plastic crystal 1,4-diazabicyclo[2,2,2]octane where highly mobile species were observed. A quantitative analysis of the experimental data is achieved by appropriate computer simulations taking into account various molecular motions for each studied system. The analysis of these theoretical data give rise to the kinetic parameters that are in the order of related systems. (orig.)

  19. A SAS2H/KENO-V Methodology for 3D Full Core depletion analysis

    International Nuclear Information System (INIS)

    Milosevic, M.; Greenspan, E.; Vujic, J.; Petrovic, B.

    2003-04-01

    This paper describes the use of a SAS2H/KENO-V methodology for 3D full core depletion analysis and illustrates its capabilities by applying it to burnup analysis of the IRIS core benchmarks. This new SAS2H/KENO-V sequence combines a 3D Monte Carlo full core calculation of node power distribution and a 1D Wigner-Seitz equivalent cell transport method for independent depletion calculation of each of the nodes. This approach reduces by more than an order of magnitude the time required for getting comparable results using the MOCUP code system. The SAS2H/KENO-V results for the asymmetric IRIS core benchmark are in good agreement with the results of the ALPHA/PHOENIX/ANC code system. (author)

  20. Experimental and kinetic modeling study of C2H4 oxidation at high pressure

    DEFF Research Database (Denmark)

    Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Alzueta, Maria

    2009-01-01

    of conditions (0.003-100 bar, 200-3000 K). The results indicate that at 60 bar and medium temperatures vinyl peroxide, rather than CH2O and HCO, is the dominant product. The experiments, involving C2H4/O-2 mixtures diluted in N-2, were carried out in a high pressure flow reactor at 600-900 K and 60 bar, varying......A detailed chemical kinetic model for oxidation of C2H4 in the intermediate temperature range and high pressure has been developed and validated experimentally. New ab initio calculations and RRKM analysis of the important C2H3 + O-2 reaction was used to obtain rate coefficients over a wide range...

  1. Natural 4-hydroxy-2,5-dimethyl-3(2H)-furanone (Furaneol®).

    Science.gov (United States)

    Schwab, Wilfried

    2013-06-13

    4-Hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF, furaneol®) and its methyl ether 2,5-dimethyl-4-methoxy-3(2H)-furanone (DMMF) are import aroma chemicals and are considered key flavor compounds in many fruit. Due to their attractive sensory properties they are highly appreciated by the food industry. In fruits 2,5-dimethyl-3(2H)-furanones are synthesized by a series of enzymatic steps whereas HDMF is also a product of the Maillard reaction. Numerous methods for the synthetic preparation of these compounds have been published and are applied by industry, but for the development of a biotechnological process the knowledge and availability of biosynthetic enzymes are required. During the last years substantial progress has been made in the elucidation of the biological pathway leading to HDMF and DMMF. This review summarizes the latest advances in this field.

  2. Natural 4-Hydroxy-2,5-dimethyl-3(2H-furanone (Furaneol®

    Directory of Open Access Journals (Sweden)

    Wilfried Schwab

    2013-06-01

    Full Text Available 4-Hydroxy-2,5-dimethyl-3(2H-furanone (HDMF, furaneol® and its methyl ether 2,5-dimethyl-4-methoxy-3(2H-furanone (DMMF are import aroma chemicals and are considered key flavor compounds in many fruit. Due to their attractive sensory properties they are highly appreciated by the food industry. In fruits 2,5-dimethyl-3(2H-furanones are synthesized by a series of enzymatic steps whereas HDMF is also a product of the Maillard reaction. Numerous methods for the synthetic preparation of these compounds have been published and are applied by industry, but for the development of a biotechnological process the knowledge and availability of biosynthetic enzymes are required. During the last years substantial progress has been made in the elucidation of the biological pathway leading to HDMF and DMMF. This review summarizes the latest advances in this field.

  3. Fragmentation of C2H4 by charge-changing collisions of O2+ ions

    International Nuclear Information System (INIS)

    Sato, S.; Mizuno, T.; Yamada, T.; Imai, M.; Shibata, H.; Itoh, A.; Tsuchida, H.

    2009-01-01

    We investigated molecular fragmentation of C 2 H 4 in charge-changing collisions of 1.14MeV O 2+ ions. Branching ratios associated with decaying from temporary produced (C 2 H 4 ) r+ ions into various fragment channels were obtained. Dissociation via a C-C bond breaking is preferential in 1-electron loss collisions in comparison with 1-electron capture collisions. We confirmed that multiple ionization and dissociation rarely occur in electron capture collisions, while they occur rather strongly in electron loss collisions. (author)

  4. 4-Methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate

    Directory of Open Access Journals (Sweden)

    Suman Sinha

    2011-12-01

    Full Text Available In the title compound, C17H14O6S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016 (1 Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61 (5°. The C atom of the methoxy group is close to coplanar with its attached ring [deviation = 0.082 (2 Å]. In the crystal, molecules are connected via C—H...O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C—H...π interactions are also observed.

  5. Effects of structural modulations on the quasiparticle distribution in 2H-TaSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Haenke, Torben; Kordyuk, Alexander; Zabolotnyy, Volodymyr; Evtushinsky, Daniil; Sass, Paul; Hess, Christian; Borisenko, Sergey; Buechner, Bernd [IFW Dresden, Institute for Solid State Research, P.O. Box 270116, D-01171 Dresden (Germany); Berger, Helmut [Institut de Physique Appliquee, EPF, 1015 Lausanne (Switzerland)

    2009-07-01

    We report on a temperature dependent scanning tunneling microscopy (STM) and angle resolved photoemission (ARPES) study of the Cu intercalated dichalcogenide 2H-TaSe{sub 2}. The Cu intercalation leads not only to a lowering of the transition temperature into the commensurate charge-density wave state (CDW) but also to the formation of a {radical}(13) x {radical}(13) superstructure, previously observed for the 1T polytype only. The origin, spectroscopic appearance, and influence of these superstructures on the electronic properties of 2H-TaSe{sub 2} are discussed.

  6. Unfolding the Quantum Nature of Proton Bound Symmetric Dimers of (MeOH)2H+ and (Me2O)2H+: a Theoretical Study

    Science.gov (United States)

    Tan, Jake Acedera; Kuo, Jer-Lai

    2014-06-01

    A proton under a tug of war between two competing Lewis bases is a common motif in biological systems and proton transfer processes. Over the past decades, model compounds for such motifs can be prepared by delicate stoichiometric control of salt solutions. Unfortunately, condensed phase studies, which aims to identify the key vibrational signatures are complicated to analyze. As a result, gas-phase studies do provide promising insights on the behavior of the shared proton. This study attempts to understand the quantum nature of the shared proton under theoretical paradigms. Proton bound symmetric dimers of (MeOH)2H+ and (Me2O)2H+ are chosen as the model compounds. The simulation is performed using Density Functional Theory (DFT) at the B3LYP level with 6-311+G(d,p) as the basis set. It was found out that stretching mode of shared proton couples with several other normal modes and its corresponding oscillator strength do distribute to other normal modes. J.R. Roscioli, L.R. McCunn and M.A. Johnson. Science 2007, 316, 249 T.E. DeCoursey. Physiol. Rev., 2003, 83, 475 E.S. Stoyanov. Psys. Chem. Phys., 2000,2,1137

  7. Dual level reaction-path dynamics calculations on the C2H6 + OH → C2H5 + H2O reaction

    International Nuclear Information System (INIS)

    Coitino, E.L.; Truhlar, D.G.

    1996-01-01

    Interpolated Variational Transition State Theory with Multidimensional Tunneling contributions (IVTST/MT) has been applied to the reaction of C 2 H 6 + OH, and it yields rate constants that agree well with the available experimental information. The main disadvantage of this method is the difficulty of interpolating all required information from a few points along the reaction path. A more recent alternative is Variational Transition State Theory with Multidimensional Tunneling and Interpolated Corrections (VTST/MT-IC, also called dual-level direct dynamics), in which the reaction-path properties are first determined at an economical (lower) level of theory and then open-quotes correctedclose quotes using more accurate information obtained at a higher level for a selected number of points on the reaction path. The VTST/MT-IC method also allows for interpolation through die wider reaction swath when large-curvature tunneling occurs. In the present work we examine the affordability/accuracy tradeoff for several combinations of higher and lower levels for VTST/MT-IC reaction rate calculations on the C 2 H 6 + OH process. Various levels of theory (including NDDO-SRP and ab initio ROMP2, UQCISD, UQCISD(T), and UCCSD) have been employed for the electronic structure calculations. We also compare several semiclassical approaches implemented in the POLYRATE and MORATE programs for taking tunneling effects into account

  8. Electrowetting Performances of Novel Fluorinated Polymer Dielectric Layer Based on Poly(1H,1H,2H,2H-perfluoroctylmethacrylate Nanoemulsion

    Directory of Open Access Journals (Sweden)

    Jiaxin Hou

    2017-06-01

    Full Text Available In electrowetting devices, hydrophobic insulating layer, namely dielectric layer, is capable of reversibly switching surface wettability through applied electric field. It is critically important but limited by material defects in dielectricity, reversibility, film forming, adhesiveness, price and so on. To solve this key problem, we introduced a novel fluorinated polyacrylate—poly(1H,1H,2H,2H-perfluoroctylmethacrylate (PFMA to construct micron/submicron-scale dielectric layer via facile spray coating of nanoemulsion for replacing the most common Teflon AF series. All the results illustrated that, continuous and dense PFMA film with surface relief less than 20 nm was one-step fabricated at 110 °C, and exhibited much higher static water contact angle of 124°, contact angle variation of 42°, dielectric constant of about 2.6, and breakdown voltage of 210 V than Teflon AF 1600. Particularly, soft and highly compatible polyacrylate mainchain assigned five times much better adhesiveness than common adhesive tape, to PFMA layer. As a promising option, PFMA dielectric layer may further facilitate tremendous development of electrowetting performances and applications.

  9. File list: Oth.Emb.10.AllAg.2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Emb.10.AllAg.2h_embryos dm3 TFs and others Embryo 2h embryos SRX151218,SRX10955...0,SRX151219 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/Oth.Emb.10.AllAg.2h_embryos.bed ...

  10. File list: Oth.Emb.10.AllAg.1-2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Emb.10.AllAg.1-2h_embryos dm3 TFs and others Embryo 1-2h embryos SRX197583,SRX1...97584 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/Oth.Emb.10.AllAg.1-2h_embryos.bed ...

  11. File list: ALL.Emb.10.AllAg.2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Emb.10.AllAg.2h_embryos dm3 All antigens Embryo 2h embryos SRX109551,SRX151218,...SRX109550,SRX151220,SRX151219 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/ALL.Emb.10.AllAg.2h_embryos.bed ...

  12. File list: Oth.Emb.05.AllAg.1-2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Emb.05.AllAg.1-2h_embryos dm3 TFs and others Embryo 1-2h embryos SRX197583,SRX1...97584 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/Oth.Emb.05.AllAg.1-2h_embryos.bed ...

  13. Synthesis of specifically 2H-labeled reserpines, 3,4,5-trimethoxybenzoic acids, and syringic acid

    International Nuclear Information System (INIS)

    Roth, R.W.; Fischer, D.L.; Pachta, J.M.; Althaus, J.F.

    1982-01-01

    3,4,5-Trimethoxy- 2 H 9 -, 4-methoxy-3,5-dimethoxy- 2 H 6 , and 4-hydroxyl-3,5-dimethoxy- 2 H 6 -benzoic acids were prepared from n-propyl 3,4,5-trihydroxybenzoate (n-propyl gallate) by means of appropriate alkylation-hydrolysis sequences employing iodomethane- 2 H 3 or dimethyl- 2 H 6 -sulfate as the deuterium source. 4-Methoxy- 2 H 3 -3,5-dimethoxybenzoic acid was similarly prepared from ethyl 4-hydroxy-3,5-dimethoxybenzoate. The labeled trimethoxybenzoic acids were converted to the corresponding 2 H-labeled reserpines by condensation of the acid chlorides with methyl reserpate in pyridine according to the classical procedure. The labeled reserpine analog methyl 18-0-(4-hydroxy-3,5-dimethoxy- 2 H 6 )benzoyl reserpate was likewise prepared from 4-hydroxy-3,5-dimethoxy- 2 H 6 -benzoic acid via the intermediate methyl 18-0-(4-ethoxycarbonyloxy-3,5-dimethoxy- 2 H 6 -benzoyl)reserpate (syrosingopine- 2 H 6 ). The isotopic purity of each compound exceeded 99 atom percent 2 H. (author)

  14. File list: Oth.Emb.05.AllAg.0-2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Emb.05.AllAg.0-2h_embryos dm3 TFs and others Embryo 0-2h embryos SRX150049,SRX1...50050 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/Oth.Emb.05.AllAg.0-2h_embryos.bed ...

  15. 14C2H4: distribution of 14C-labeled tissue metabolites in pea seedlings

    International Nuclear Information System (INIS)

    Giaquinta, R.; Beyer, E. Jr.

    1977-01-01

    The 14 C-metabolite distribution pattern following 14 C 2 H 4 metabolism in intact pea seedlings (Pisum sativum L.) was determined under various conditions. After a 24 hr exposure to 14 C 2 H 4 , the majority of 14 C-metabolites were water-soluble (60-70%) with lesser amounts in the protein (10-15%), lipid (1%), and insoluble (1-2%) fractions. Ion exchange chromatography of the water-soluble components into basic, neutral, and acidic fractions revealed a 50:40:10 distribution, respectively. Chromatography of the neutral fraction revealed two regions of radioactivity (Rf=0.38) and 0.63 which did not cochromatograph with twenty-two known sugars or neutral metabolites. Chromatograms of the basic fraction contained 3 regions of radioactivity. Similar distribution patterns were noted when 14 C 2 H 4 exposure was followed by a 6 hr air chase or when 5% CO 2 , an antagonist of ethylene action, was present during the exposure. Marked differences in the 14 C-metabolite distribution patterns were obtained when 14 CO 2 was substituted for 14 C 2 H 4 . These results indicate that the metabolic pathway involved in ethylene metabolism is different from that involved in intermediately carbon metabolism. (auth.)

  16. Thyroid epithelial cell hyperplasia in IFN-gamma deficient NOD.H-2h4 mice.

    Science.gov (United States)

    Yu, Shiguang; Sharp, Gordon C; Braley-Mullen, Helen

    2006-01-01

    The role of inflammatory cells in thyroid epithelial cell (thyrocyte) hyperplasia is unknown. Here, we demonstrate that thyrocyte hyperplasia in IFN-gamma-/- NOD.H-2h4 mice has an autoimmune basis. After chronic exposure to increased dietary iodine, 60% of IFN-gamma-/- mice had severe thyrocyte hyperplasia with minimal or moderate lymphocyte infiltration, and thyroid dysfunction with reduced serum T4. All mice produced anti-thyroglobulin autoantibody. Some wild-type NOD.H-2h4 mice had isolated areas of thyrocyte hyperplasia with predominantly lymphocytic infiltration, whereas IL-4-/- and 50% of wild-type NOD.H-2h4 mice developed lymphocytic thyroiditis but no thyrocyte hyperplasia. Both thyroid infiltrating inflammatory cells and environmental factors (iodine) were required to induce thyrocyte hyperplasia. Splenocytes from IFN-gamma-/- mice with thyrocyte hyperplasia, but not splenocytes from naïve IFN-gamma-/- mice, induced hyperplasia in IFN-gamma-/- NOD.H-2h4.SCID mice. These results may provide clues for understanding the mechanisms underlying development of epithelial cell hyperplasia not only in thyroids but also in other tissues and organs.

  17. Weighted linear regression using D2H and D2 as the independent variables

    Science.gov (United States)

    Hans T. Schreuder; Michael S. Williams

    1998-01-01

    Several error structures for weighted regression equations used for predicting volume were examined for 2 large data sets of felled and standing loblolly pine trees (Pinus taeda L.). The generally accepted model with variance of error proportional to the value of the covariate squared ( D2H = diameter squared times height or D...

  18. Hydrazinium(1+) hexafluorotitanate(IV), 2N2H5+.TiF62-

    International Nuclear Information System (INIS)

    Leban, I.

    1994-01-01

    The crystals exhibit racemic twinning. The structure consists of hydrazinium(1+), N 2 H 5 + , cations and usual octahedral hexafluorotitanate(IV) anions. They are linked together via hydrogen bonds of the types N-H..F and N-H..N. (orig.)

  19. The 2H(e, e' p)n reaction at large energy transfers

    NARCIS (Netherlands)

    Willering, Hendrik Willem

    2003-01-01

    At the ELSA accelerator facillity in Bonn, Germany, we have measured the deutron "breakup" reaction 2H(e,e' p)n at four-momentum transfers around Q2 = -0 .20(GeV/c)2 with an electron beam energy of E0 = 1.6 GeV. The cross section has been determined for energy transfers extending from the

  20. O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level

    Czech Academy of Sciences Publication Activity Database

    West, A. C.; Kretchmer, J. S.; Sellner, B.; Park, K.; Hase, W. L.; Lischka, Hans; Windus, T. L.

    2009-01-01

    Roč. 113, č. 45 (2009), s. 12663-12674 ISSN 1089-5639 Institutional research plan: CEZ:AV0Z40550506 Keywords : hydrogen combustion * multireference methods * O(3P)+C2H4 reaction Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.899, year: 2009

  1. Nanosecond pulsed discharges in N2 and N2/H2O mixtures

    NARCIS (Netherlands)

    Joosten, R.M.; Verreycken, T.; Veldhuizen, van E.M.; Bruggeman, P.J.

    2011-01-01

    Nanosecond pulsed discharges in N2 and N2/H2O at atmospheric pressure between two pin-shaped electrodes are studied. The evolution of the discharge is investigated with time-resolved imaging and optical emission spectroscopy. The discharge consists of three phases, the ignition (mainly molecular

  2. 2H NMR evidence for antibiotic-induced cholesterol immobilization in biological model membranes

    International Nuclear Information System (INIS)

    Dufourc, E.J.; Smith, I.C.

    1985-01-01

    The interaction of the polyene antibiotic filipin with membrane sterols has been studied by deuterium nuclear magnetic resonance of the molecular probes [2,2,3,4,4,6- 2 H6]cholesterol and 1-myristoyl-2-[4',4',14',14',14'- 2 H5]myristoyl-sn-glycero-3-phospho- choline. At physiological temperatures, there is evidence of filipin-induced cholesterol immobilization in the membrane. The 2 H NMR spectra of cholesterol show two domains in which ordering and dynamics are very different. In one of these, cholesterol is static on the 2 H NMR time scale, whereas in the other it undergoes rapid axially symmetric motions similar to those it exhibits in the drug-free membrane; this indicates that the jumping frequency of cholesterol between the labile and immobilized domains is less than 10(5) s -1 . The distribution of cholesterol between these two sites is temperature dependent. In contrast to cholesterol, the phospholipids sense only one type of environment, at both the top and center of the bilayer, indicating that cholesterol acts as a screen, preventing the lipids from direct interaction with the antibiotic. At low temperature, the ordering of the lipid in the presence of cholesterol does not change upon filipin addition, whereas at elevated temperatures the local ordering of both the lipid and the labile cholesterol is significantly lower than that in the absence of the drug

  3. A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

    International Nuclear Information System (INIS)

    Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

    2015-01-01

    Highlights: • The CN + C 2 H 4 reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C 2 H 3 NC yield. - Abstract: The CN + C 2 H 4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH 2 CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C 2 H 3 NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments

  4. Optimizing GC Injections when Analyzing δ2H of Vanillin for Traceability Studies

    DEFF Research Database (Denmark)

    Hansen, Anne-Mette Sølvbjerg; Fromberg, Arvid; Frandsen, Henrik Lauritz

    Column overloading is a problem when analyzing δ2H, due to the low natural abundance of deuterium and poor ionization efficiency of H2. This problem can be overcome by using split injections instead of splitless. In this study we have compared the influence upon the measured isotopic ratios when ...

  5. Relaxation phenomena in CsCoCl3·2 H2O

    NARCIS (Netherlands)

    Flokstra, Jakob; Gerritsma, G.J.; Vermeulen, A.J.W.A; Botterman, A.C.

    1973-01-01

    Dynamic susceptibility measurements have been performed on a single crystal of CsCoCl3·2H2O at liquid temperatures by means of a Hartshorn mutual inductance bridge. At the magnetic phase transition a maximum in τabs(H) has been observed. A jump in τabs(T) has been found at the λ-point of liquid

  6. High purity H2/H2O/Ni/SZ electrodes at 500º C

    DEFF Research Database (Denmark)

    Høgh, Jens Valdemar Thorvald; Hansen, Karin Vels; Norrman, Kion

    2013-01-01

    of stabilized zirconia (SZ) with 10, 13 and 18 mol% yttria and one with 6 mol% scandia plus 4 mol% yttria were studied at open circuit voltage at 400-500 C in mixtures of H2/H2O over 46 days. The polarization resistances (Rp) for all samples increased significantly during the first 10-20 days at 500 C...

  7. Literature Review On Impact Of Glycolate On The 2H Evaporator And The Effluent Treatment Facility

    International Nuclear Information System (INIS)

    Adu-Wusu, K.

    2012-01-01

    Glycolic acid (GA) is being studied as an alternate reductant in the Defense Waste Processing Facility (DWPF) feed preparation process. It will either be a total or partial replacement for the formic acid that is currently used. A literature review has been conducted on the impact of glycolate on two post-DWPF downstream systems - the 2H Evaporator system and the Effluent Treatment Facility (ETF). The DWPF recycle stream serves as a portion of the feed to the 2H Evaporator. Glycolate enters the evaporator system from the glycolate in the recycle stream. The overhead (i.e., condensed phase) from the 2H Evaporator serves as a portion of the feed to the ETF. The literature search revealed that virtually no impact is anticipated for the 2H Evaporator. Glycolate may help reduce scale formation in the evaporator due to its high complexing ability. The drawback of the solubilizing ability is the potential impact on the criticality analysis of the 2H Evaporator system. It is recommended that at least a theoretical evaluation to confirm the finding that no self-propagating violent reactions with nitrate/nitrites will occur should be performed. Similarly, identification of sources of ignition relevant to glycolate and/or update of the composite flammability analysis to reflect the effects from the glycolate additions for the 2H Evaporator system are in order. An evaluation of the 2H Evaporator criticality analysis is also needed. A determination of the amount or fraction of the glycolate in the evaporator overhead is critical to more accurately assess its impact on the ETF. Hence, use of predictive models like OLI Environmental Simulation Package Software (OLI/ESP) and/or testing are recommended for the determination of the glycolate concentration in the overhead. The impact on the ETF depends on the concentration of glycolate in the ETF feed. The impact is classified as minor for feed glycolate concentrations (le) 33 mg/L or 0.44 mM. The ETF unit operations that will have

  8. The Rate Constant for the Reaction H + C2H5 at T = 295 - 150K

    Science.gov (United States)

    Pimentel, Andre S.; Payne, Walter A.; Nesbitt, Fred L.; Cody, Regina J.; Stief, Louis J.

    2004-01-01

    The reaction between the hydrogen atom and the ethyl (C2H3) radical is predicted by photochemical modeling to be the most important loss process for C2H5 radicals in the atmospheres of Jupiter and Saturn. This reaction is also one of the major sources for the methyl radicals in these atmospheres. These two simplest hydrocarbon radicals are the initial species for the synthesis of larger hydrocarbons. Previous measurements of the rate constant for the H + C2H5 reaction varied by a factor of five at room temperature, and some studies showed a dependence upon temperature while others showed no such dependence. In addition, the previous studies were at higher temperatures and generally higher pressures than that needed for use in planetary atmospheric models. The rate constant for the reaction H + C2H5 has been measured directly at T = 150, 202 and 295 K and at P = 1.0 Torr He for all temperatures and additionally at P = 0.5 and 2.0 Torr He at T = 202 K. The measurements were performed in a discharge - fast flow system. The decay of the C2H5 radical in the presence of excess hydrogen was monitored by low-energy electron impact mass spectrometry under pseudo-first order conditions. H atoms and C2H5 radicals were generated rapidly and simultaneously by the reaction of fluorine atoms with H2 and C2H6, respectively. The total rate constant was found to be temperature and pressure independent. The measured total rate constant at each temperature are: k(sub 1)(295K) = (1.02+/-0.24)x10(exp -10), k(sub 1)(202K) = (1.02+/-0.22)x10(exp -10) and k(sub 1)(150K) = (0.93+/-0.21)x10(exp -10), all in units of cu cm/molecule/s. The total rate constant derived from all the combined measurements is k(sub 1) = (l.03+/-0.17)x10(exp -10) cu cm/molecule/s. At room temperature our results are about a factor of two higher than the recommended rate constant and a factor of three lower than the most recently published study.

  9. LITERATURE REVIEW ON IMPACT OF GLYCOLATE ON THE 2H EVAPORATOR AND THE EFFLUENT TREATMENT FACILITY

    Energy Technology Data Exchange (ETDEWEB)

    Adu-Wusu, K.

    2012-05-10

    Glycolic acid (GA) is being studied as an alternate reductant in the Defense Waste Processing Facility (DWPF) feed preparation process. It will either be a total or partial replacement for the formic acid that is currently used. A literature review has been conducted on the impact of glycolate on two post-DWPF downstream systems - the 2H Evaporator system and the Effluent Treatment Facility (ETF). The DWPF recycle stream serves as a portion of the feed to the 2H Evaporator. Glycolate enters the evaporator system from the glycolate in the recycle stream. The overhead (i.e., condensed phase) from the 2H Evaporator serves as a portion of the feed to the ETF. The literature search revealed that virtually no impact is anticipated for the 2H Evaporator. Glycolate may help reduce scale formation in the evaporator due to its high complexing ability. The drawback of the solubilizing ability is the potential impact on the criticality analysis of the 2H Evaporator system. It is recommended that at least a theoretical evaluation to confirm the finding that no self-propagating violent reactions with nitrate/nitrites will occur should be performed. Similarly, identification of sources of ignition relevant to glycolate and/or update of the composite flammability analysis to reflect the effects from the glycolate additions for the 2H Evaporator system are in order. An evaluation of the 2H Evaporator criticality analysis is also needed. A determination of the amount or fraction of the glycolate in the evaporator overhead is critical to more accurately assess its impact on the ETF. Hence, use of predictive models like OLI Environmental Simulation Package Software (OLI/ESP) and/or testing are recommended for the determination of the glycolate concentration in the overhead. The impact on the ETF depends on the concentration of glycolate in the ETF feed. The impact is classified as minor for feed glycolate concentrations {le} 33 mg/L or 0.44 mM. The ETF unit operations that will have

  10. Theoretical perspectives on central chemosensitivity: CO2/H+-sensitive neurons in the locus coeruleus.

    Directory of Open Access Journals (Sweden)

    Maria C Quintero

    2017-12-01

    Full Text Available Central chemoreceptors are highly sensitive neurons that respond to changes in pH and CO2 levels. An increase in CO2/H+ typically reflects a rise in the firing rate of these neurons, which stimulates an increase in ventilation. Here, we present an ionic current model that reproduces the basic electrophysiological activity of individual CO2/H+-sensitive neurons from the locus coeruleus (LC. We used this model to explore chemoreceptor discharge patterns in response to electrical and chemical stimuli. The modeled neurons showed both stimulus-evoked activity and spontaneous activity under physiological parameters. Neuronal responses to electrical and chemical stimulation showed specific firing patterns of spike frequency adaptation, postinhibitory rebound, and post-stimulation recovery. Conversely, the response to chemical stimulation alone (based on physiological CO2/H+ changes, in the absence of external depolarizing stimulation, showed no signs of postinhibitory rebound or post-stimulation recovery, and no depolarizing sag. A sensitivity analysis for the firing-rate response to the different stimuli revealed that the contribution of an applied stimulus current exceeded that of the chemical signals. The firing-rate response increased indefinitely with injected depolarizing current, but reached saturation with chemical stimuli. Our computational model reproduced the regular pacemaker-like spiking pattern, action potential shape, and most of the membrane properties that characterize CO2/H+-sensitive neurons from the locus coeruleus. This validates the model and highlights its potential as a tool for studying the cellular mechanisms underlying the altered central chemosensitivity present in a variety of disorders such as sudden infant death syndrome, depression, and anxiety. In addition, the model results suggest that small external electrical signals play a greater role in determining the chemosensitive response to changes in CO2/H+ than previously

  11. Investigation of Coating Performance of UV-Curable Hybrid Polymers Containing 1H,1H,2H,2H-Perfluorooctyltriethoxysilane Coated on Aluminum Substrates

    Directory of Open Access Journals (Sweden)

    Mustafa Çakır

    2017-03-01

    Full Text Available This study describes preparation and characterization of fluorine-containing organic-inorganic hybrid coatings. The organic part consists of bisphenol-A glycerolate (1 glycerol/phenol diacrylate resin and 1,6-hexanediol diacrylate reactive diluent. The inorganically rich part comprises trimethoxysilane-terminated urethane, 1H,1H,2H,2H-perfluorooctyltriethoxysilane, 3-(trimethoxysilyl propyl methacrylate and sol–gel precursors that are products of hydrolysis and condensation reactions. Bisphenol-A glycerolate (1 glycerol/phenol diacrylate resin was added to the inorganic part in predetermined amounts. The resultant mixture was utilized in the preparation of free films as well as coatings on aluminum substrates. Thermal and mechanical tests such as DSC, thermo-gravimetric analysis (TGA, and tensile and shore D hardness tests were performed on free films. Water contact angle, gloss, Taber abrasion test, cross-cut and tubular impact tests were conducted on the coated samples. SEM examination and EDS analysis was performed on the fractured surfaces of free films. The hybrid coatings on the aluminum sheets gave rise to properties such as moderately glossed surface; low wear rate and hydrophobicity. Tensile strength of free films increased with up to 10% inorganic content in the hybrid structure and this increase was approximately three times that of the control sample. As expected; the % strain value decreased by 17.3 with the increase in inorganic content and elastic modulus values increased by a factor of approximately 6. Resistance to ketone-based solvents was proven and an increase in hardness was observed as the ratio of the inorganic part increased. Samples which contain 10% sol–gel content were observed to provide optimal properties.

  12. Antiviral activity of 3(2H- and 6-chloro-3(2H-isoflavenes against highly diverged, neurovirulent vaccine-derived, type2 poliovirus sewage isolates.

    Directory of Open Access Journals (Sweden)

    Lester M Shulman

    Full Text Available BACKGROUND: Substituted flavanoids interfere with uncoating of Enteroviruses including Sabin-2 polio vaccine strains. However flavanoid resistant and dependent, type-2 polio vaccine strains (minimally-diverged, emerged during in vitro infections. Between 1998-2009, highly-diverged (8 to >15% type-2, aVDPV(2s, from two unrelated persistent infections were periodically isolated from Israeli sewage. AIM: To determine whether highly evolved aVDPV(2s derived from persistent infections retained sensitivity to isoflavenes. METHODS: Sabin-2 and ten aVDPV(2 isolates from two independent Israeli sources were titered on HEp2C cells in the presence and absence of 3(2H- Isoflavene and 6-chloro-3(2H-Isoflavene. Neurovirulence of nine aVDPV(2s was measured in PVR-Tg-21 transgenic mice. Differences were related to unique amino acid substitutions within capsid proteins. PRINCIPAL FINDINGS: The presence of either flavanoid inhibited viral titers of Sabin-2 and nine of ten aVDPV(2s by one to two log(10. The tenth aVDPV(2, which had unique amino acid substitution distant from the isoflavene-binding pocket but clustered at the three- and five-fold axies of symmetry between capsomeres, was unaffected by both flavanoids. Genotypic neurovirulence attenuation sites in the 5'UTR and VP1 reverted in all aVDPV(2s and all reacquired a full neurovirulent phenotype except one with amino acid substitutions flanking the VP1 site. CONCLUSION: Both isoflavenes worked equally well against Sabin 2 and most of the highly-diverged, Israeli, aVDPV(2s isolates. Thus, functionality of the hydrophobic pocket may be unaffected by selective pressures exerted during persistent poliovirus infections. Amino acid substitutions at sites remote from the drug-binding pocket and adjacent to a neurovirulence attenuation site may influence flavanoid antiviral activity, and neurovirulence, respectively.

  13. Zr powder and Zr-16% Al alloy as getters for O sub 2 , H sub 2 , H sub 2 O, CO and CO sub 2 gases

    Energy Technology Data Exchange (ETDEWEB)

    Garg, S P [CRM Jat Coll., Hisar (India); Gulbransen, E A [Pittsburgh Univ., PA (USA); Vijendran, P [Bhabha Atomic Research Centre, Bombay (India)

    1990-01-01

    Both zirconium and its 16 wt% aluminium alloy react with the common gases O{sub 2}, H{sub 2}, H{sub 2}O, CO and CO{sub 2} to form zirconium oxide, hydride and carbide or carbon and a thermochemical and stoichiometric analysis has been made of the several reactions. The capacity and reactivity of 30-40 {mu} zirconium powder and pellets of a 16 wt% aluminium-zirconium alloy, ST 101 getter, were studied using a sensitive vacuum microbalance, a mass spectrometer and Debye-Scherrer X-ray diffraction. The direct hydrogen reaction at 400{sup 0}C and 10 torr pressure and a slow oxidation reaction at 250-600{sup 0}C were used to measure the availability of the materials (capacity) for getter reactions. Special care must be taken to remove water vapour and any other reactive gas from the vacuum system in using the hydrogen method. The hydrogen-getter reaction must be carried out well below 400{sup 0}C if hydrogen is to be removed completely. The reactivity of water vapour in the presence of 10 torr of hydrogen gas was studied at 400{sup 0}C. Fourteen micrograms of water vapour in the reaction system could be detected. The carbon monoxide and carbon dioxide-getter reactions were studied at 500{sup 0}C and 600{sup 0}C at 10 torr pressure. Zirconium powder reacts much faster with both gases as compared to that with St 101 getter, activity of which with oxygen has been stabilized by adding aluminium. Carbon monoxide is produced in the carbon dioxide-getter reaction under conditions of excess gas in the reaction. Carbon and carbide were not observed in the carbon monoxide-getter reaction under excess gas conditions. (author).

  14. VUV photoionization cross sections of HO2, H2O2, and H2CO.

    Science.gov (United States)

    Dodson, Leah G; Shen, Linhan; Savee, John D; Eddingsaas, Nathan C; Welz, Oliver; Taatjes, Craig A; Osborn, David L; Sander, Stanley P; Okumura, Mitchio

    2015-02-26

    The absolute vacuum ultraviolet (VUV) photoionization spectra of the hydroperoxyl radical (HO2), hydrogen peroxide (H2O2), and formaldehyde (H2CO) have been measured from their first ionization thresholds to 12.008 eV. HO2, H2O2, and H2CO were generated from the oxidation of methanol initiated by pulsed-laser-photolysis of Cl2 in a low-pressure slow flow reactor. Reactants, intermediates, and products were detected by time-resolved multiplexed synchrotron photoionization mass spectrometry. Absolute concentrations were obtained from the time-dependent photoion signals by modeling the kinetics of the methanol oxidation chemistry. Photoionization cross sections were determined at several photon energies relative to the cross section of methanol, which was in turn determined relative to that of propene. These measurements were used to place relative photoionization spectra of HO2, H2O2, and H2CO on an absolute scale, resulting in absolute photoionization spectra.

  15. Analysis of a microscopic model of taking into account 2p2h configurations

    International Nuclear Information System (INIS)

    Kamerdzhiev, S.P.; Tkachev, V.N.

    1986-01-01

    The Green's-function method has been used to obtain a general equation for the effective field in a nucleus, taking into account both 1p1h and 2p2h configurations. This equation has been used as the starting point for derivation of a previously developed microscopic model of taking 1p1h+phonon configurations into account in magic nuclei. The equation for the density matrix is analyzed in this model. It is shown that the number of quasiparticles is conserved. An equation is obtained for the effective field in the coordinate representation, which provides a formulation of the problem in the 1p1h+2p2h+continuum approximation. The equation is derived and quantitatively analyzed in the space of one-phonon states

  16. THE 2H(alpha, gamma6LI REACTION AT LUNA AND BIG BANG NUCLEOSYNTHETIS

    Directory of Open Access Journals (Sweden)

    Carlo Gustavino

    2013-12-01

    Full Text Available The 2H(α, γ6Li reaction is the leading process for the production of 6Li in standard Big Bang Nucleosynthesis. Recent observations of lithium abundance in metal-poor halo stars suggest that there might be a 6Li plateau, similar to the well-known Spite plateau of 7Li. This calls for a re-investigation of the standard production channel for 6Li. As the 2H(α, γ6Li cross section drops steeply at low energy, it has never before been studied directly at Big Bang energies. For the first time the reaction has been studied directly at Big Bang energies at the LUNA accelerator. The preliminary data and their implications for Big Bang nucleosynthesis and the purported 6Li problem will be shown.

  17. A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

    Science.gov (United States)

    Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

    2015-03-01

    The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

  18. Direct Coupling of Thermo- and Photocatalysis for Conversion of CO2 -H2 O into Fuels.

    Science.gov (United States)

    Zhang, Li; Kong, Guoguo; Meng, Yaping; Tian, Jinshu; Zhang, Lijie; Wan, Shaolong; Lin, Jingdong; Wang, Yong

    2017-12-08

    Photocatalytic CO 2 reduction into renewable hydrocarbon solar fuels is considered as a promising strategy to simultaneously address global energy and environmental issues. This study focused on the direct coupling of photocatalytic water splitting and thermocatalytic hydrogenation of CO 2 in the conversion of CO 2 -H 2 O into fuels. Specifically, it was found that direct coupling of thermo- and photocatalysis over Au-Ru/TiO 2 leads to activity 15 times higher (T=358 K; ca. 99 % CH 4 selectivity) in the conversion of CO 2 -H 2 O into fuels than that of photocatalytic water splitting. This is ascribed to the promoting effect of thermocatalytic hydrogenation of CO 2 by hydrogen atoms generated in situ by photocatalytic water splitting. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. The 2H Electric Dipole Moment in a Separable Potential Approach

    Directory of Open Access Journals (Sweden)

    Afnan I.R.

    2010-04-01

    Full Text Available Measurement of the electric dipole moment (EDM of 2H or of 3He may well come prior to the coveted measurement of the neutron EDM. Exact model calculations for the deuteron are feasible, and we explore here the model dependence of such deuteron EDM calculations. We investigate in a separable potential approach the relationship of the full model calculation to the plane wave approximation, correct an error in an early potential model result, and examine the tensor force aspects of the model results as well as the effect of the short range repulsion found in the realistic, contemporary potential model calculations of Liu and Timmermans. We conclude that, because one-pion exchange dominates the EDM calculation, separable potential model calculations should provide an adequate picture of the 2H EDM until better than 10% measurements are achieved.

  20. Tunneling microscopy of 2H-MoS2: A compound semiconductor surface

    OpenAIRE

    Weimer, M.; Kramar, J.; Bai, C.; Baldeschwieler, J. D.

    1988-01-01

    Molybdenum disulfide, a layered semiconductor, is an interesting material to study with the tunneling microscope because two structurally and electronically different atomic species may be probed at its surface. We report on a vacuum scanning tunneling microscopy study of 2H-MoS2. Atomic resolution topographs and current images show the symmetry of the surface unit cell and clearly reveal two distinct atomic sites in agreement with the well-known x-ray crystal structure.

  1. Synthesis and crystal structure of trans-[Ni(pyzdcH)M 2 (H 2 O) 2 ...

    African Journals Online (AJOL)

    The determined structure of the title compound C24H20Ni2N8O20 consists of the mononuclear trans-[Ni(pyzdc)2(H2O)2], (pyzdc = pyrazine-2,3- dicarboxylate). The Ni(II) atom is hexa-coordinated by two (pyzdcH)- groups and two water molecules. The coordinated water molecules are in trans-diaxial positions and the ...

  2. Investigation of the $^{8}$Li($^{2}$H,p)$^{9}$Li Reaction at REX-ISOLDE

    CERN Multimedia

    2002-01-01

    We propose to investigate the $^{8}$Li($^{2}$H,p )$^{9}$Li reaction at REX-ISOLDE. The main aim is to test a recently found discrepancy in extracted spectroscopic factors for this reaction. As a byproduct we will obtain improved data relevant for predictions of the $^{8}$Li(n,$\\gamma$)$^{9}$Li rate in inhomogeneous nucleosynthesis. For the full experiment including beam tuning and background measurements we ask for 13 shifts.

  3. Specific heat and magnetization of RMn2(H,D)2

    International Nuclear Information System (INIS)

    Tarnawski, Z.; Kolwicz-Chodak, L.; Figiel, H.; Kim-Ngan, N.-T.H.; Havela, L.; Miliyanchuk, K.; Sechovsky, V.; Santava, E.; Sebek, J.

    2007-01-01

    The effect of hydrogen absorption on magnetic and thermodynamic properties of hydrides compounds RMn 2 (H,D) 2 (R = Y, Nd, Tb, Ho, and Er) have been investigated by performing specific heat and magnetization measurements in the temperature range of 2-320 K and in magnetic fields up to 9 T. The phase transition to the antiferromagnetic order accompanying a crystal structure transformation have been revealed by complicated-structure anomalies in specific heat and weak anomalies in magnetization

  4. Characterization Results for the January 2017 H-Tank Farm 2H Evaporator Overhead Sample

    Energy Technology Data Exchange (ETDEWEB)

    Truong, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Nicholson, J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-04-11

    This report contains the radioanalytical results of the 2H evaporator overhead sample received at SRNL on January 19, 2017. Specifically, concentrations of 137Cs, 90Sr, and 129I are reported and compared to the corresponding Waste Acceptance Criteria (WAC) limits of the Effluent Treatment Project (ETP) Waste Water Collection Tank (WWCT) (rev. 6). All of the radionuclide concentrations in the sample were found to be in compliance with the ETP WAC limits.

  5. Magnetic excitations in (VO)HPO4· 1/2 H2O

    International Nuclear Information System (INIS)

    Garrett, A.W.; Nagler, S.E.; Tennant, D.A.

    1997-01-01

    The magnetic excitations of an antiferromagnetic spin dimer system, (VO)HPO 4 · 1/2 H 2 O, are examined using inelastic neutron scattering. A dispersionless mode is found, consistent with expectations for a dimer excitation. The intensity variation of the mode reveals a V 4+ - V 4+ dimer separation of 4.43 angstrom, almost 50% larger than the originally expected length

  6. Hydrogen diffusion in a one domain. beta. -V sub 2 H single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Richter, D.; Mahling-Ennaoui, S. (Institut Max von Laue - Paul Langevin, 38 - Grenoble (France)); Hempelmann, R. (Forschungszentrum Juelich GmbH (Germany, F.R.). Inst. fuer Festkoerperforschung)

    1989-01-01

    The authors present first quasielastic neutron scattering experiments on hydrogen diffusion in a one-domain crystal of the ordered metal hydride {beta}-V{sub 2}H. The experiments led to a detailed evaluation of the microscopic jump geometries. At temperatures at which the structure is still intact the main diffusion channel leads across antistructural sites situated in empty layers in between occupied H-sheets. (orig.).

  7. MBE growth of few-layer 2H-MoTe2 on 3D substrates

    Science.gov (United States)

    Vishwanath, Suresh; Sundar, Aditya; Liu, Xinyu; Azcatl, Angelica; Lochocki, Edward; Woll, Arthur R.; Rouvimov, Sergei; Hwang, Wan Sik; Lu, Ning; Peng, Xin; Lien, Huai-Hsun; Weisenberger, John; McDonnell, Stephen; Kim, Moon J.; Dobrowolska, Margaret; Furdyna, Jacek K.; Shen, Kyle; Wallace, Robert M.; Jena, Debdeep; Xing, Huili Grace

    2018-01-01

    MoTe2 is the least explored material in the Molybdenum-chalcogen family. Molecular beam epitaxy (MBE) provides a unique opportunity to tackle the small electronegativity difference between Mo and Te while growing layer by layer away from thermodynamic equilibrium. We find that for a few-layer MoTe2 grown at a moderate rate of ∼6 min per monolayer, a narrow window in temperature (above Te cell temperature) and Te:Mo ratio exists, where we can obtain pure phase 2H-MoTe2. This is confirmed using reflection high-energy electron diffraction (RHEED), Raman spectroscopy and X-ray photoemission spectroscopy (XPS). For growth on CaF2, Grazing incidence X-ray diffraction (GI-XRD) reveals a grain size of ∼90 Å and presence of twinned grains. In this work, we hypothesis the presence of excess Te incorporation in MBE grown few layer 2H-MoTe2. For film on CaF2, it is based on >2 Te:Mo stoichiometry using XPS as well as 'a' and 'c' lattice spacing greater than bulk 2H-MoTe2. On GaAs, its based on observations of Te crystallite formation on film surface, 2 × 2 superstructure observed in RHEED and low energy electron diffraction, larger than bulk c-lattice spacing as well as the lack of electrical conductivity modulation by field effect. Finally, thermal stability and air sensitivity of MBE 2H-MoTe2 is investigated by temperature dependent XRD and XPS, respectively.

  8. On the unexpected oscillation of the total cross section for excitation in He2+ + H collisions

    International Nuclear Information System (INIS)

    Schultz, D.R.; Reinhold, C.O.; Krstic, P.S.

    1996-01-01

    Recent calculations and measurements have revealed unexpected oscillations of the total cross section for excitation in low- to intermediate-energy He 2+ + H collisions. A physical explanation of this behavior is given here stemming from analysis of classical trajectory Monte Carlo simulations, molecular orbital close coupling calculations, and solution of the time-dependent Schroedinger equation on a numerical lattice. These results indicate that the observed behavior should be characteristic of a wide range of reactions in ion-atom collisions

  9. Coupled Ca2+/H+ transport by cytoplasmic buffers regulates local Ca2+ and H+ ion signaling.

    Science.gov (United States)

    Swietach, Pawel; Youm, Jae-Boum; Saegusa, Noriko; Leem, Chae-Hun; Spitzer, Kenneth W; Vaughan-Jones, Richard D

    2013-05-28

    Ca(2+) signaling regulates cell function. This is subject to modulation by H(+) ions that are universal end-products of metabolism. Due to slow diffusion and common buffers, changes in cytoplasmic [Ca(2+)] ([Ca(2+)]i) or [H(+)] ([H(+)]i) can become compartmentalized, leading potentially to complex spatial Ca(2+)/H(+) coupling. This was studied by fluorescence imaging of cardiac myocytes. An increase in [H(+)]i, produced by superfusion of acetate (salt of membrane-permeant weak acid), evoked a [Ca(2+)]i rise, independent of sarcolemmal Ca(2+) influx or release from mitochondria, sarcoplasmic reticulum, or acidic stores. Photolytic H(+) uncaging from 2-nitrobenzaldehyde also raised [Ca(2+)]i, and the yield was reduced following inhibition of glycolysis or mitochondrial respiration. H(+) uncaging into buffer mixtures in vitro demonstrated that Ca(2+) unloading from proteins, histidyl dipeptides (HDPs; e.g., carnosine), and ATP can underlie the H(+)-evoked [Ca(2+)]i rise. Raising [H(+)]i tonically at one end of a myocyte evoked a local [Ca(2+)]i rise in the acidic microdomain, which did not dissipate. The result is consistent with uphill Ca(2+) transport into the acidic zone via Ca(2+)/H(+) exchange on diffusible HDPs and ATP molecules, energized by the [H(+)]i gradient. Ca(2+) recruitment to a localized acid microdomain was greatly reduced during intracellular Mg(2+) overload or by ATP depletion, maneuvers that reduce the Ca(2+)-carrying capacity of HDPs. Cytoplasmic HDPs and ATP underlie spatial Ca(2+)/H(+) coupling in the cardiac myocyte by providing ion exchange and transport on common buffer sites. Given the abundance of cellular HDPs and ATP, spatial Ca(2+)/H(+) coupling is likely to be of general importance in cell signaling.

  10. Bis[2-(2H-benzotriazol-2-yl-4-methylphenolato]palladium(II

    Directory of Open Access Journals (Sweden)

    Chen-Yen Tsai

    2009-06-01

    Full Text Available In the title complex, [Pd(C13H10N3O2], the PdII atom is tetracoordinated by two N atoms and two O atoms from two bidentate 2-(2H-benzotriazol-2-yl-4-methylphenolate ligands, forming a square-planar environment. The asymmetric unit contains one half molecule in which the Pd atom lies on a centre of symmetry.

  11. Preparation of 2H- and 13C-labelled precursors of 2-hydroxy-1, 3-butadiene

    International Nuclear Information System (INIS)

    Turecek, F.

    1987-01-01

    2-exo-Vinylbicyclo[2.2.1]hept-5-en-2-ols, specifically labelled with 2 H at C-3 and in the vinyl group were prepared from bicyclo[2.2.1]hept-5-en-2-one in several steps. [4- 13 C]oct-1-en-3-one was prepared in five steps from 13 CO 2 . These compounds serve as precursors for the preparation of specifically labelled neutral and ionized 2-hydroxy-1, 3-butadienes. (author)

  12. Experimental ion mobility measurements in Xe-C2H6

    Science.gov (United States)

    Perdigoto, J. M. C.; Cortez, A. F. V.; Veenhof, R.; Neves, P. N. B.; Santos, F. P.; Borges, F. I. G. M.; Conde, C. A. N.

    2017-10-01

    In this paper we present the results of the ion mobility measurements made in gaseous mixtures of xenon (Xe) with ethane (C2H6) for pressures ranging from 6 to 10 Torr (8-10.6 mbar) and for low reduced electric fields in the 10 Td to 25 Td range (2.4-6.1 kVṡcm-1ṡ bar-1), at room temperature. The time of arrival spectra revealed two peaks throughout the entire range studied which were attributed to ion species with 3-carbons (C3H5+, C3H6+ C3H8+ and C3H9+) and with 4-carbons (C4H7+, C4H9+ and C4H10+). Besides these, and for Xe concentrations above 70%, a bump starts to appear at the right side of the main peak for reduced electric fields higher than 20 Td, which was attributed to the resonant charge transfer of C2H6+ to C2H6 that affects the mobility of its ion products (C3H8+ and C3H9+). The time of arrival spectra for Xe concentrations of 20%, 50%, 70% and 90% are presented, together with the reduced mobilities as a function of the Xe concentration calculated from the peaks observed for the low reduced electric fields and pressures studied.

  13. Formation of 2-alkyl-(2H)-thiapyrans and 2-alkylthiophenes in cooked beef and lamb.

    Science.gov (United States)

    Elmore, J S; Mottram, D S

    2000-06-01

    2-Alkyl-(2H)-thiapyrans and 2-alkylthiophenes have been identified in the volatiles of cooked beef and lamb. The quantities of both groups of compounds were higher in the meat of animals fed lipid supplements high in n-3 polyunsaturated fatty acids. 2-Alkyl-(2H)-thiapyrans were formed when (E,E)-2,4-dienals (C(6)-C(11)) and hydrogen sulfide were heated at 140 degrees C for 30 min. This confirmed their proposed route of formation in cooked meat from lipid-derived aldehydes and hydrogen sulfide; the latter was produced from the degradation of cysteine, via the Maillard reaction. The mass spectra and NMR spectra of these thiapyrans are reported for the first time. Although 2-alkyl-(2H)-thiapyrans were found to have only low odor potency, the reactions by which they are formed may have important implications for meat flavor. These reactions may remove potent aroma compounds and their intermediates from meat, thus modifying the overall aroma profile.

  14. Energy-sensitive imaging detector applied to the dissociative recombination of D2H+

    International Nuclear Information System (INIS)

    Buhr, H.; Schwalm, D.; Mendes, M. B.; Novotny, O.; Berg, M. H.; Bing, D.; Krantz, C.; Orlov, D. A.; Sorg, T.; Stuetzel, J.; Varju, J.; Wolf, A.; Heber, O.; Rappaport, M. L.; Zajfman, D.

    2010-01-01

    We report on an energy-sensitive imaging detector for studying the fragmentation of polyatomic molecules in the dissociative recombination of fast molecular ions with electrons. The system is based on a large area (10x10 cm 2 ) position-sensitive, double-sided Si-strip detector with 128 horizontal and 128 vertical strips, whose pulse height information is read out individually. The setup allows us to uniquely identify fragment masses and is thus capable of measuring branching ratios between different fragmentation channels, kinetic energy releases, and breakup geometries as a function of the relative ion-electron energy. The properties of the detection system, which has been installed at the Test Storage Ring (TSR) facility of the Max-Planck Institute for Nuclear Physics in Heidelberg, is illustrated by an investigation of the dissociative recombination of the deuterated triatomic hydrogen cation D 2 H + . A huge isotope effect is observed when comparing the relative branching ratio between the D 2 + H and the HD + D channel; the ratio 2B(D 2 + H)/B(HD + D), which is measured to be 1.27±0.05 at relative electron-ion energies around 0 eV, is found to increase to 3.7±0.5 at ∼5 eV.

  15. Energy-sensitive imaging detector applied to the dissociative recombination of D2H+

    Science.gov (United States)

    Buhr, H.; Mendes, M. B.; Novotný, O.; Schwalm, D.; Berg, M. H.; Bing, D.; Heber, O.; Krantz, C.; Orlov, D. A.; Rappaport, M. L.; Sorg, T.; Stützel, J.; Varju, J.; Wolf, A.; Zajfman, D.

    2010-06-01

    We report on an energy-sensitive imaging detector for studying the fragmentation of polyatomic molecules in the dissociative recombination of fast molecular ions with electrons. The system is based on a large area (10×10 cm2) position-sensitive, double-sided Si-strip detector with 128 horizontal and 128 vertical strips, whose pulse height information is read out individually. The setup allows us to uniquely identify fragment masses and is thus capable of measuring branching ratios between different fragmentation channels, kinetic energy releases, and breakup geometries as a function of the relative ion-electron energy. The properties of the detection system, which has been installed at the Test Storage Ring (TSR) facility of the Max-Planck Institute for Nuclear Physics in Heidelberg, is illustrated by an investigation of the dissociative recombination of the deuterated triatomic hydrogen cation D2H+. A huge isotope effect is observed when comparing the relative branching ratio between the D2 + H and the HD + D channel; the ratio 2B(D2 + H)/B(HD + D), which is measured to be 1.27±0.05 at relative electron-ion energies around 0 eV, is found to increase to 3.7±0.5 at ~5 eV.

  16. 2H{ 19F} REDOR for distance measurements in biological solids using a double resonance spectrometer

    Science.gov (United States)

    Grage, Stephan L.; Watts, Jude A.; Watts, Anthony

    2004-01-01

    A new approach for distance measurements in biological solids employing 2H{ 19F} rotational echo double resonance was developed and validated on 2H, 19F- D-alanine and an imidazopyridine based inhibitor of the gastric H +/K +-ATPase. The 2H- 19F double resonance experiments presented here were performed without 1H decoupling using a double resonance NMR spectrometer. In this way, it was possible to benefit from the relatively longer distance range of fluorine without the need of specialized fluorine equipment. A distance of 2.5 ± 0.3 Å was measured in the alanine derivative, indicating a gauche conformation of the two labels. In the case of the imidazopyridine compound a lower distance limit of 5.2 Å was determined and is in agreement with an extended conformation of the inhibitor. Several REDOR variants were compared, and their advantages and limitations discussed. Composite fluorine dephasing pulses were found to enhance the frequency bandwidth significantly, and to reduce the dependence of the performance of the experiment on the exact choice of the transmitter frequency.

  17. Regulated release of Ca2+ from respiring mitochondria by Ca2+/2H+ antiport.

    Science.gov (United States)

    Fiskum, G; Lehninger, A L

    1979-07-25

    Simultaneous measurements of oxygen consumption and transmembrane transport of Ca2+, H+, and phosphate show that the efflux of Ca2+ from respiring tightly coupled rat liver mitochondria takes place by an electroneutral Ca2+/2H+ antiport process that is ruthenium red-insensitive and that is regulated by the oxidation-reduction state of the mitochondrial pyridine nucleotides. When mitochondrial pyridine nucleotides are kept in a reduced steady state, the efflux of Ca2+ is inhibited; when they are in an oxidized state, Ca2+ efflux is activated. These processes were demonstrated by allowing phosphate-depleted mitochondria respiring on succinate in the presence of rotenone to take up Ca2+ from the medium. Upon subsequent addition of ruthenium red to block Ca2+ transport via the electrophoretic influx pathway, and acetoacetate, to bring mitochondrial pyridine nucleotides into the oxidized state, Ca2+ efflux and H+ influx ensued. The observed H+ influx/Ca2+ efflux ratio was close to the value 2.0 predicted for the operation of an electrically neutral Ca2+/2H+ antiport process.

  18. 2H Stable Isotope Analysis of Tooth Enamel: A Pilot Study

    Science.gov (United States)

    Holobinko, Anastasia; Kemp, Helen; Meier-Augenstein, Wolfram; Prowse, Tracy; Ford, Susan

    2010-05-01

    Stable isotope analysis of biogenic tissues such as tooth enamel and bone mineral has become a well recognized and increasingly important method for determining provenance of human remains, and has been used successfully in bioarchaeological studies as well as forensic investigations (Lee-Thorp, 2008; Meier-Augenstein and Fraser, 2008). Particularly, 18O and 2H stable isotopes are well established proxies as environmental indicators of climate (temperature) and source water and are therefore considered as indicators of geographic life trajectories of animals and humans (Hobson et al., 2004; Schwarcz and Walker, 2006). While methodology for 2H analysis of human hair, fingernails, and bone collagen is currently used to determine geographic origin and identify possible migration patterns, studies involving the analysis of 2H in tooth enamel appear to be nonexistent in the scientific literature. The apparent lack of research in this area is believed to have two main reasons. (1) Compared to the mineral calcium hydroxylapatite Ca10(PO4)6(OH)2, in tooth enamel forming bio-apatite carbonate ions replace some of the hydroxyl ions at a rate of one CO32 replacing two OH, yet published figures for the degree of substitution vary (Wopenka and Pasteris, 2005). (2) Most probably due to the aforementioned no published protocols exist for sample preparation and analytical method to obtain δ2H-values from the hydroxyl fraction of tooth enamel. This dilemma has been addressed through a pilot study to establish feasibility of 2H stable isotope analysis of ground tooth enamel by continuous-flow isotope ratio mass spectrometry (IRMS) coupled on-line to a high-temperature conversion elemental analyzer (TC/EA). An array of archaeological and modern teeth has been analyzed under different experimental conditions, and results from this pilot study are being presented. References: Lee-Thorp, J.A. (2008) Archaeometry, 50, 925-950 Meier-Augenstein, W. and Fraser, I. (2008) Science & Justice

  19. Substituent effects on the photolysis of methyl 2-carboxylate substituted aliphatic 2 H-azirines

    Science.gov (United States)

    Gómez-Zavaglia, Andrea; Kaczor, Agnieszka; Cardoso, Ana L.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui

    2007-05-01

    In this study, the UV induced photochemical reactions of two 2 H-azirines - methyl 2-chloro-3-methyl-2 H-azirine-2-carboxylate (MCMAC) and methyl 3-methyl-2 H-azirine-2-carboxylate (MMAC) - isolated in argon matrices are compared. For both compounds, irradiation with λ > 235 nm led to observation of two primary photoprocesses: (a) C sbnd C bond cleavage, with production of nitrile ylides (P1-type products), and (b) C sbnd N bond cleavage, with production of methylated ketene imines (P2-type products). However, subsequent photoprocesses were found to be different in the two cases. In MCMAC, both primary photoproducts were shown to undergo further reactions: P1-type products decarboxylate, giving [(1-chloroethylidene)imino]ethanide, which bears a C dbnd N +dbnd C - group (P3-type product); P2-type products decarbonylate, yielding a substituted ylidene methanamine (P4-type product). In MMAC, only P2-type primary photoproducts appeared to react, undergoing decarbonylation or decarboxylation (both reactions leading to P4-type products), whereas P1-type products were found to be non-reactive. The non-observation of any secondary photoproduct resulting from photolysis of P1-MMAC revealed the higher photostability of this species when compared with the corresponding photoproduct obtained from MCMAC. The C sbnd N photochemical cleavage is an unusual process in aliphatic 2 H-azirines. In the studied compounds, its preference over the commonly observed C sbnd C azirine-ring bond photocleavage is attributed to the presence of electron withdrawing substituents (methylcarboxy group in both azirines and also the chlorine atom in MCMAC), which accelerates intersystem crossing towards the triplet state from where the cleavage of the C sbnd N bond takes place. The lack of the chlorine atom in MMAC may be partially compensated by the significantly higher stabilization of the P2-type photoproduct derived from this molecule ( ca. -52 kJ mol -1) relatively to the reactant, when

  20. Measuring gluconeogenesis using a low dose of 2H2O: advantage of isotope fractionation during gas chromatography.

    Science.gov (United States)

    Katanik, Jill; McCabe, Brendan J; Brunengraber, Daniel Z; Chandramouli, Visvanathan; Nishiyama, Fumie J; Anderson, Vernon E; Previs, Stephen F

    2003-05-01

    The contribution of gluconeogenesis to glucose production can be measured by enriching body water with (2)H(2)O to approximately 0.5% (2)H and determining the ratio of (2)H that is bound to carbon-5 vs. carbon-2 of blood glucose. This labeling ratio can be measured using gas chromatography-mass spectrometry after the corresponding glucose carbons are converted to formaldehyde and then to hexamethylenetetramine (HMT). We present a technique for integrating ion chromatograms that allows one to use only 0.05% (2)H in body water (i.e., 10 times less than the current dose). This technique takes advantage of the difference in gas chromatographic retention times of naturally labeled HMT and [(2)H]HMT. We discuss the advantage(s) of using a low dose of (2)H(2)O to quantify the contribution of gluconeogenesis.

  1. File list: ALL.Emb.50.AllAg.1-2h_embryos [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Emb.50.AllAg.1-2h_embryos dm3 All antigens Embryo 1-2h embryos SRX197579,SRX197...583,SRX197580,SRX197581,SRX197584,SRX197578,SRX197582,SRX197577 http://dbarchive.biosciencedbc.jp/kyushu-u/dm3/assembled/ALL.Emb.50.AllAg.1-2h_embryos.bed ...

  2. Ethylene glycol causes acyl chain disordering in liquid-crystalline, unsaturated phospholipid model membranes, as measured by 2H NMR

    International Nuclear Information System (INIS)

    Nicolay, K.; Kruijff, B. de; Smaal, E.B.

    1986-01-01

    2 H NMR has been used to probe the effects of ethylene glycol at the level of the acyl chains in liposomes prepared from dioleoylphosphatidic acid or dioleoylphosphatidylcholine, labeled with 2 H at the 11-position of both oleic acid chains. Increasing concentrations of ethylene glycol lead to a proportional and substantial decrease in the quadrupolar splittings, measured from the 2 H NMR spectra of both liposomal system, indicative of acyl chain disordering. (Auth.)

  3. Synthesis of 4-Triazolylamino- and 4-Benzothiazolylamino-3-nitro-2H-[1]-Benzopyran-2-ones and their Antimicrobial Activity

    OpenAIRE

    Ramiz Hoti; Aferdita Nura-Lama; Gjyle Mulliqi-Osmani; Naser Troni; Fatbardh Gashi; Hamit Ismaili; Veprim Thaci

    2014-01-01

    Novel substituted benzopyran-2-one derivatives were synthesized by catalytic condensation reactions under reflux conditions. 4-(1,2,4-Triazolyl-3-amino)-3-nitro-2H-[1]-benzopyran-2-ones 4(a-b) were synthesized by condensation of 4-chloro-3-nitro-2H-[1]-benzopyran-2-one (2) and corresponding 3-aminotriazoles 3(a-b). 4-(4’-methoxy-2-benzothiazolylamino)-3-nitro-2H-[1]-benzopyran-2-one (4c), 4-(6’-nitro-2-benzothiazolylamino)-3-nitro-2H-[1]-benzopyiran-2-one (4d) and 4-(6’-fluoro-2-benzothiazoly...

  4. Evaluation of two new STR loci 9q2h2 and wg3f12 in a Japanese population.

    Science.gov (United States)

    Mizutani, M; Huang, X L; Tamaki, K; Yoshimoto, T; Uchihi, R; Yamamoto, T; Katsumata, Y; Armour, J A

    1999-09-01

    Two short tandem repeat (STR) loci (9q2h2 and wg3f12) have been evaluated in a Japanese population. Ten and seven different alleles were observed in 9q2h2 and wg3f12 respectively. 9q2h2 displayed simple polymorphism in tetrameric repeat structure; by contrast, wg3f12 contained variable numbers of tetrameric repeats and a 30-bp deletion/insertion polymorphism. No "interalleles" were found. The expected heterozygosities of 9q2h2 and wg3fl2 were 0.749 and 0.574, respectively. No deviation from Hardy-Weinberg equilibrium was found.

  5. Free radical behaviours during methylene blue degradation in the Fe2+/H2O2 system.

    Science.gov (United States)

    Wang, Zhonghua; Zhao, Haiqian; Qi, Hanbing; Liu, Xiaoyan; Liu, Yang

    2017-12-22

    Behaviours of the free radicals during the methylene blue (MB) oxidation process in the Fe 2+ /H 2 O 2 system were studied to reveal the reason for the low utilization efficiency of H 2 O 2 . The roles of [Formula: see text], [Formula: see text] and [Formula: see text] radicals were proven to be different in the MB oxidation process. The results showed that [Formula: see text] radicals had a strong ability to oxidize MB; however, they were not the main active substances for MB degradation due to the low concentration in the traditional Fe 2+ /H 2 O 2 system. [Formula: see text] radicals could not oxidize MB. [Formula: see text] radicals were the main active substances for MB oxidation. In the short initial stage, the utilization efficiency of H 2 O 2 was high, because the generation rate of [Formula: see text] was much higher than that of [Formula: see text]. More [Formula: see text] radicals were involved in the MB oxidation reaction. In the long deceleration stage (after the short initial stage), a large amount of H 2 O 2 was consumed, but the amount of oxidized MB was very small. Most of the [Formula: see text] radicals were consumed via the rapid useless reaction between [Formula: see text] and [Formula: see text] in this stage, resulting in the serious useless consumption of H 2 O 2 . It is a feasible method to improve the utilization efficiency of H 2 O 2 by adding suitable additives into the Fe 2+ /H 2 O 2 system to weaken the useless reaction between [Formula: see text] and [Formula: see text].

  6. F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

    International Nuclear Information System (INIS)

    Li Jilai; Geng Caiyun; Huang Xuri; Zhan Jinhui; Sun Chiachung

    2006-01-01

    The reactions of atomic radical F and Cl with acetylene have been studied theoretically using ab initio quantum chemistry methods and transition state theory. The doublet potential energy surfaces were calculated at the CCSD(T)/aug-cc-pVDZ//CCSD/6-31G(d,p), CCSD(T)/aug-cc-pVDZ//UMP2/6-311++G(d,p) and compound method Gaussian-3 levels. Two reaction mechanisms including the addition-elimination and the hydrogen abstraction reaction mechanisms are considered. In the addition-elimination reactions, the halogen atoms approach C 2 H 2 , perpendicular to the C≡C triple bond, forming the pre-reactive complex C1 at the reaction entrance. C1 transforms to intermediate isomer I1 via transition state TSC1/1 with a negative/small barrier for C 2 H 2 F/C 2 H 2 Cl system, which can proceed by further eliminating H atom endothermally. While the hydrogen abstraction reactions also involve C1 for the fluorine atom abstraction of hydrogen, yet the hydrogen abstraction by chlorine atom first forms a collinear hydrogen-bonded complex C2. The other reaction pathways on the doublet PES are less competitive due to thermodynamical or kinetic factors. According to our results, the presence of pre-reactive complexes indicates that the simple hydrogen abstraction and addition in the halogen atoms reaction with unsaturated hydrocarbon should be more complex. Furthermore, based on the analysis of the kinetics of all channels through which the addition and abstraction reactions proceed, we expect that the actual feasibility of the reaction channels may depend on the reaction conditions in the experiment. The present study may be helpful for probing the mechanisms of the title reactions and understanding the halogen chemistry

  7. MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2

    Science.gov (United States)

    Chubb, Katy L.; Joseph, Megan; Franklin, Jack; Choudhury, Naail; Furtenbacher, Tibor; Császár, Attila G.; Gaspard, Glenda; Oguoko, Patari; Kelly, Adam; Yurchenko, Sergei N.; Tennyson, Jonathan; Sousa-Silva, Clara

    2018-01-01

    Rotation-vibration energy levels are determined for the electronic ground state of the acetylene molecule, 12C2H2, using the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. 37,813 measured transitions from 61 publications are considered. The distinct components of the spectroscopic network linking ortho and para states of the molecule are considered separately. The 20,717 ortho and 17,096 para transitions measured experimentally are used to determine 6013 ortho and 5200 para energy levels. The MARVEL results are compared with alternative compilations based on the use of effective Hamiltonians.

  8. New lanthanide hydrogen phosphites LnH (P03H)2 2H20

    International Nuclear Information System (INIS)

    Durand, J.; Tijani, N.; Cot, L.; Loukili, M.; Rafiq, M.

    1988-01-01

    LnH ((P0 3 H) 2 2H 2 0 is prepared from lanthanide oxide and phosphorous acid with Ln = La, Y, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er or Tm. By thermal gravimetric analysis LnH (P0 3 H) 2 and LnH 2 P 2 0 5 (P0 3 H) 2 are obtained. The three salts are orthorhombic. Parameters and space groups are given for the three salts of each lanthanide. 4 tabs., 13 refs

  9. Carbon K-shell photoionization of fixed-in-space C2H4

    International Nuclear Information System (INIS)

    Osipov, T.; Belkacem, A.; Schoeffler, M.; Weber, Th.; Prior, M. H.; Stener, M.; Schmidt, L.; Doerner, R.; Landers, A.; Cocke, C. L.

    2010-01-01

    Measurements of the photoelectron angular distributions in the body-fixed frame (MFPAD) have been carried out for 290- to 320-eV photons (just above the carbon K-shell ionization threshold) on C 2 H 4 using an approach based on cold-target recoil-ion momentum spectroscopy (COLTRIMS). The results are compared with a theoretical calculation and excellent agreement is found. A direct verification of the 'f-wave shape resonance' is accomplished by obtaining the complex amplitude of the l=3 partial wave, which shows a peak in its absolute value and a relative phase change of π as the energy is scanned across the resonance.

  10. On Clebsch-Gordan expansion for 0(2h+1,1)

    International Nuclear Information System (INIS)

    Dobrev, V.; Petkova, V.; Petrova, S.; Mack, G.; Todorov, I.

    1974-01-01

    The direct-product expansion of two unitary representations of the supplementary series of 0(2h+1.1) is studied in detail. Invariant bi-linear forms are written down for arbitrary symmetric tensor representations and necessary and sufficient conditions are found for their positivity. Normalized Clebsh-Gordon kernels are evaluated explicitly and the Plancherel formula is verified. The results are applied elsewhere for the diagonalization of conformal covariant dynamical equations for the Euclidean Green functions. They are related to the derivation of covariant operator product expansions

  11. [2H26]-1-epi-Cubenol, a completely deuterated natural product from Streptomyces griseus

    Directory of Open Access Journals (Sweden)

    Christian A. Citron

    2013-12-01

    Full Text Available During growth on fully deuterated medium the volatile terpene [2H26]-1-epi-cubenol was released by the actinomycete Streptomyces griseus. This compound represents the first completely deuterated terpene obtained by fermentation. Despite a few previous reports in the literature the operability of this approach to fully deuterated compounds is still surprising, because the strong kinetic isotope effect of deuterium is known to slow down all metabolic processes in living organisms. Potential applications of completely labelled compounds from natural sources in structure elucidation, biosynthetic or pharmacokinetic investigations are discussed.

  12. Hydrogen potential in β-V2H studied by deep inelastic neutron scattering

    International Nuclear Information System (INIS)

    Hempelmann, R.; Price, D.L.; Reiter, G.; Richter, D.

    1989-02-01

    Two complementary techniques of deep inelastic neutron scattering were used to study hydrogen in β-V 2 H: (i) by means of neutron vibrational spectroscopy we measured hydrogen vibrations up to the fourteenth order; from these data we derived the effective single-particle potential, the shape of which is a parabola with a flattened bottom, and the hydrogen wave functions. (ii) By means of neutron Compton scattering we determined the kinetic of energy of the hydrogen; the value agrees with that calculated from the vibrational ground-state wave function. 6 refs., 5 figs

  13. N-(2-Methylphenyl-1,2-benzoselenazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Xu Zhu

    2013-10-01

    Full Text Available In the title Ebselen [systematic name: (2-phenyl-1,2-benzoisoselenazol-3-(2H-one] analogue, C14H11NOSe, the benzisoselenazolyl moiety (r.m.s. deviation = 0.0209 Å is nearly perpendicular to the N-arenyl ring, making a dihedral angle of 78.15 (11°. In the crystal, molecules are linked by C—H...O and Se...O interactions into chains along the c-axis direction. The Se...O distance [2.733 (3 Å] is longer than that in Ebselen (2.571 (3 Å].

  14. Development of homotopy algorithms for fixed-order mixed H2/H(infinity) controller synthesis

    Science.gov (United States)

    Whorton, M.; Buschek, H.; Calise, A. J.

    1994-01-01

    A major difficulty associated with H-infinity and mu-synthesis methods is the order of the resulting compensator. Whereas model and/or controller reduction techniques are sometimes applied, performance and robustness properties are not preserved. By directly constraining compensator order during the optimization process, these properties are better preserved, albeit at the expense of computational complexity. This paper presents a novel homotopy algorithm to synthesize fixed-order mixed H2/H-infinity compensators. Numerical results are presented for a four-disk flexible structure to evaluate the efficiency of the algorithm.

  15. TDPAC study of the order-disorder transition in HfV2H4

    International Nuclear Information System (INIS)

    Forker, M.; Herz, W.; Simon, D.

    1989-01-01

    The static and dynamic electric quadrupole interaction at highly dilute 111 Cd nuclei on V sites of the intermetallic hydride HfV 2 H 4 , investigated by time differential perturbed angular correlations (TDPAC), reflects the existence of an order-disorder transition at T=305 K, in agreement with neutron diffraction measurements. The asymmetry of the electric field gradient tensor indicates a gradually increasing order of hydrogen on the 2/2 tetrahedral interstices towards lower temperatures. Full order is reached at about 200 K. (orig.)

  16. 2-(4-Fluorophenyl-2H-chromen-4(3H-one

    Directory of Open Access Journals (Sweden)

    Michał Wera

    2012-02-01

    Full Text Available In the crystal structure of the title compound, C15H11FO2, molecules form inversion dimers through pairs of weak C—H...O hydrogen bonds. Dimers oriented in parallel, linked by C—H...π contacts, are arranged in columns along the b axis. The fluorophenyl ring and the benzene ring of the 2H-chromen-4(3H-one unit are inclined to one another by 70.41 (16°. They are respectively parallel in a given column or almost perpendicular [oriented at an angle of 87.8 (1°] in neighbouring (inversely oriented columns, forming a herringbone pattern.

  17. Synthesis of 14C- and 2H-labeled 1,3 dihydro-3, 3-dimethyl-5-(1,4,5,6,- tetrahydro-6-oxo-3-pyridazinyl)-2H-indol-2-one (LY195115), an orally effective positive inotrope

    International Nuclear Information System (INIS)

    Robertson, D.W.; Krushinski, J.H.; Kau, D.

    1986-01-01

    The synthesis of 14 C- and 2 H-labeled 1,3-dihydro-3,3-dimethyl-5-(1,4,5,6-tetrahydro-6-oxo-3-pyridazinyl)-2H-indol -2-one (LY195115), an extremely potent, orally-effective cardiotonic with inotropic and vasodilator activities is described. The 14 C-label was introduced in the antepenultimate step by reaction of a β-chloroketone precursor with Na 14 CN; acid-catalyzed hydrolysis and cyclization with hydrazine provided the tetrahydropyridazinone bearing the 14 C-label in the oxo-carbon. 1,3-Dihydro-3,3-di(methyl-d 3 ) -2H-indol-2-one was prepared by exhaustive methylation of 1-acetyl-1,3-dihydro-2H-indol-2-one with sodium hydride and iodomethane-d 3 , followed by removal of the nitrogen protecting group. This labeled material was converted in two steps to [ 2 H 6 ]-LY195115. (author)

  18. Hydrogenation and Deuteration of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} on Cold Grains: A Clue to the Formation Mechanism of C{sub 2}H{sub 6} with Astronomical Interest

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Hitomi; Kawakita, Hideyo [Koyama Astronomical Observatory, Kyoto Sangyo University Motoyama, Kamigamo, Kita-ku, Kyoto 603-8555 (Japan); Hidaka, Hiroshi; Hama, Tetsuya; Watanabe, Naoki [Institute of Low Temperature Science, Hokkaido University N19-W8, Kita-ku, Sapporo, Hokkaido 060-0819 (Japan); Lamberts, Thanja; Kästner, Johannes, E-mail: h_kobayashi@kyoto-nijikoubou.com [Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany)

    2017-03-10

    We quantitatively investigated the hydrogen addition reactions of acetylene (C{sub 2}H{sub 2}) and ethylene (C{sub 2}H{sub 4}) on amorphous solid water (ASW) at 10 and 20 K relevant to the formation of ethane (C{sub 2}H{sub 6}) on interstellar icy grains. We found that the ASW surface enhances the reaction rates for C{sub 2}H{sub 2} and C{sub 2}H{sub 4} by approximately a factor of 2 compared to those on the pure-solid C{sub 2}H{sub 2} and C{sub 2}H{sub 4} at 10 K, probably due to an increase in the sticking coefficient and adsorption energy of the H atoms on ASW. In contrast to the previous proposal that the hydrogenation rate of C{sub 2}H{sub 4} is orders of magnitude larger than that of C{sub 2}H{sub 2}, the present results show that the difference in hydrogenation rates of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} is only within a factor of 3 on both the surfaces of pure solids and ASW. In addition, we found the small kinetic isotope effect for hydrogenation/deuteration of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} at 10 K, despite the requirement of quantum tunneling. At 20 K, the reaction rate of deuteration becomes even larger than that of hydrogenation. These unusual isotope effects might originate from a slightly larger number density of D atoms than H atoms on ASW at 20 K. The hydrogenation of C{sub 2}H{sub 2} is four times faster than CO hydrogenation and can produce C{sub 2}H{sub 6} efficiently through C{sub 2}H{sub 4} even in the environment of a dark molecular cloud.

  19. Affordable uniform isotope labeling with 2H, 13C and 15N in insect cells

    International Nuclear Information System (INIS)

    Sitarska, Agnieszka; Skora, Lukasz; Klopp, Julia; Roest, Susan; Fernández, César; Shrestha, Binesh; Gossert, Alvar D.

    2015-01-01

    For a wide range of proteins of high interest, the major obstacle for NMR studies is the lack of an affordable eukaryotic expression system for isotope labeling. Here, a simple and affordable protocol is presented to produce uniform labeled proteins in the most prevalent eukaryotic expression system for structural biology, namely Spodoptera frugiperda insect cells. Incorporation levels of 80 % can be achieved for 15 N and 13 C with yields comparable to expression in full media. For 2 H, 15 N and 2 H, 13 C, 15 N labeling, incorporation is only slightly lower with 75 and 73 %, respectively, and yields are typically twofold reduced. The media were optimized for isotope incorporation, reproducibility, simplicity and cost. High isotope incorporation levels for all labeling patterns are achieved by using labeled algal amino acid extracts and exploiting well-known biochemical pathways. The final formulation consists of just five commercially available components, at costs 12-fold lower than labeling media from vendors. The approach was applied to several cytosolic and secreted target proteins

  20. Free radical scavenging potency of quercetin catecholic colonic metabolites: Thermodynamics of 2H+/2e- processes.

    Science.gov (United States)

    Amić, Ana; Lučić, Bono; Stepanić, Višnja; Marković, Zoran; Marković, Svetlana; Dimitrić Marković, Jasmina M; Amić, Dragan

    2017-03-01

    Reaction energetics of the double (2H + /2e - ), i.e., the first 1H + /1e - (catechol→ phenoxyl radical) and the second 1H + /1e - (phenoxyl radical→ quinone) free radical scavenging mechanisms of quercetin and its six colonic catecholic metabolites (caffeic acid, hydrocaffeic acid, homoprotocatechuic acid, protocatechuic acid, 4-methylcatechol, and catechol) were computationally studied using density functional theory, with the aim to estimate the antiradical potency of these molecules. We found that second hydrogen atom transfer (HAT) and second sequential proton loss electron transfer (SPLET) mechanisms are less energy demanding than the first ones indicating 2H + /2e - processes as inherent to catechol moiety. The Gibbs free energy change for reactions of inactivation of selected free radicals indicate that catecholic colonic metabolites constitute an efficient group of more potent scavengers than quercetin itself, able to deactivate various free radicals, under different biological conditions. They could be responsible for the health benefits associated with regular intake of flavonoid-rich diet. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Advanced Low-Cost O2/H2 Engines for the SSTO Application

    Science.gov (United States)

    Goracke, B. David; Levack, Daniel J. H.; Nixon, Robert F.

    1994-01-01

    The recent NASA Access to Space study examined future Earth to orbit (ETO) transportation needs and fleets out to 2030. The baseline in the option 3 assessment was a single stage to orbit (SSTO) vehicle. A study was conducted to assess the use of new advanced low cost O2/H2 engines for this SSTO application. The study defined baseline configurations and ground rules and defined six engine cycles to explore engine performance. The cycles included an open cycle, and a series of closed cycles with varying abilities to extract energy from the propellants to power he turbomachinery. The cycles thus varied in the maximum chamber pressure they could reach and in their weights at any given chamber pressure. The weight of each cycle was calculated for two technology levels versus chamber pressure up to the power limit of the cycle. The performance in the SSTO mission was then modeled using the resulting engine weights and specific impulse performance using the Access to Space option 3 vehicle. The results showed that new O2/H2 engines are viable and competitive candidates for the SSTO application using chamber pressures of 4,000 psi.

  2. Synthesis of [19- 2H3]-analogs of dehydroepiandrosterone and pregnenolone and their sulfates.

    Science.gov (United States)

    Cerný, Ivan; Pouzar, Vladimír; Budesínský, Milos; Bicíková, Marie; Hill, Martin; Hampl, Richard

    2004-03-01

    Deuterated analogs of pregnenolone and pregnenolone sulfate with three atoms of deuterium in position 19 were prepared. The synthetic approach was developed on derivatives of dehydroepiandrosterone, where initial intermediates were well characterized, and then applied to the pregnenolone series. Starting 19-hydroxy compounds were transformed into 3alpha,5-cycloderivatives to simplify the Jones oxidation into the corresponding 19-oic acids. After oxidation, rearrangement to 3-hydroxy-5-enes, and suitable protection, two deuterium atoms were introduced by lithium aluminum deuteride reduction. Mesylate exchange by iodide in the presence of zinc and deuterium oxide added third deuterium atom. Deprotection gave title analogs with about 93-95% content of d3-derivative, the rest was mainly not fully deuterated d2-analogue as followed from the mass spectra analysis. Thus, 3beta-hydroxy[19-2H3]androst-5-en-17-one was prepared in 14 steps from 19-hydroxy-17-oxoandrost-5-en-3beta-yl acetate in 8.9% yield, the analogous sequence in the pregnenolone series gave 3beta-hydroxy[19-2H3]pregn-5-en-20-one in 7.3% yield. Corresponding sulfates were prepared via pyridinium salts in 53 and 57% yields, respectively. Fully assigned NMR data of selected pregnenolone derivatives were given.

  3. Effects of menadione, a reactive oxygen generator, on leukotriene secretion from RBL-2H3 cells.

    Science.gov (United States)

    Kawamura, Fumio; Nakanishi, Mamoru; Hirashima, Naohide

    2010-01-01

    Reactive oxygen species (ROS) are produced in various cells and affect many biological processes. We previously reported that 2-methyl-1,4-naphtoquinone (menadione) inhibited Ca(2+) influx from the extracellular medium and exocytosis evoked by antigen stimulation in the mast cell line, RBL-2H3. Mast cells release various inflammatory mediators such as leukotrienes (LTs) and cytokines in addition to the exocytotic secretion of histamine. In this study, we investigated the effects of menadione on LT release in RBL-2H3. Treatment of RBL cells with menadione inhibited LTC(4) secretion induced by antigen stimulation. To elucidate the mechanism of this inhibition, we examined the effects of menadione on the activation process of 5-lipoxygenase that is responsible for the synthesis of LTs from arachidonic acid. Menadione did not affect the phosophorylation of mitogen activated protein (MAP) kinases, extracellular signal-regulated kinase (ERK) and p38, which regulates phosphorylation of 5-lipoxygenase. However, menadione inhibited the translocation of 5-lipoxygenase from the cytoplasm to the nuclear membrane. Together with the result that LT secretion was severely impaired in the absence of extracellular Ca2(2+), it is suggested that ROS produced by menadione inhibited LT secretion through impaired Ca2(2+) influx and 5-lipoxygenase translocation to the nuclear membrane.

  4. New flowing afterglow technique for determining products of dissociative recombination: CH5+ and N2H+

    International Nuclear Information System (INIS)

    Adams, Nigel G; Molek, Chris D; McLain, Jason L

    2009-01-01

    There are discrepancies in the literature for the product distributions of electron-ion (e-i) recombination when determined using different techniques. Because of this, a new technique has been developed. This is based on the flowing afterglow, with the product neutrals detected by electron impact ionization followed by mass spectrometric detection. However, in addition to the products of recombination, there are neutrals present from ion-molecule reactions and from the gases introduced into the flow tube to create the ion of interest, which often have much greater concentrations than the products. To distinguish these products, an electron attaching gas is pulsed into the flow to transiently attach the electrons, thus quenching e-i recombination. Then the difference between the attaching gas in and out yields the product distribution. Recombination products have been detected even when their signal is as much as ∼ 10 4 less than background. Here the details of the technique are described and the possible sources of error discussed. The viability of the technique is illustrated for the recombinations of CH 5 + and N 2 H + . The latter establishes the major product as N 2 + H (95 to 100%) correcting an error in the literature. In the former case, the major channel detected is CH 4 + H (95%) which is in disagreement with a storage ring (SR) result which gave CH 3 as the major channel (68%). Possible reasons for this are discussed.

  5. INVESTIGATION OF STABLE ISOTOPE OF 18O AND 2H IN SHALLOW GROUNDWATER FROM KARAWANG AREA

    Directory of Open Access Journals (Sweden)

    E. Ristin Pujiindiyati

    2010-06-01

    Full Text Available Karawang area is well known as an agriculture area and 2% area is utilized for industries. Clean water demands increase due to developing industry development and population increasement. The origin of groundwater is necessary to keep the sustainability of water resources in this area. Stable isotopes such as 18O and 2H can be used as a parameter to trace the ground water origin. The methods used were Epstein-Mayeda and Zinc reduction for analysis 18O and 2H, respectively. Sampling period was conducted in major dry season in year 2002. The result showed that evaporation effect had influenced to the content of both isotopes in its shallow groundwater that caused a slope shift from its local meteoric line. The origin of its shallow groundwater was from rainwater infiltrating directly in less than 10 m altitude. Citarum River showed more depleted values in both isotopes compared to shallow groundwater and it indicated that its water might originate from spring at the altitude of 600 m.     Keywords: oxygene-18, deuterium, groundwater, isotope

  6. Functionalization of liquid-exfoliated two-dimensional 2H-MoS2.

    Science.gov (United States)

    Backes, Claudia; Berner, Nina C; Chen, Xin; Lafargue, Paul; LaPlace, Pierre; Freeley, Mark; Duesberg, Georg S; Coleman, Jonathan N; McDonald, Aidan R

    2015-02-23

    Layered two-dimensional (2D) inorganic transition-metal dichalchogenides (TMDs) have attracted great interest as a result of their potential application in optoelectronics, catalysis, and medicine. However, methods to functionalize and process such 2D TMDs remain scarce. We have established a facile route towards functionalized layered MoS2 . We found that the reaction of liquid-exfoliated 2D MoS2 , with M(OAc)2 salts (M=Ni, Cu, Zn; OAc=acetate) yielded functionalized MoS2 -M(OAc)2 materials. Importantly, this method furnished the 2H-polytype of MoS2 which is a semiconductor. X-ray photoelectron spectroscopy (XPS), diffuse reflectance infrared Fourier transform spectroscopy (DRIFT-IR), and thermogravimetric analysis (TGA) provide strong evidence for the coordination of MoS2 surface sulfur atoms to the M(OAc)2 salt. Interestingly, functionalization of 2H-MoS2 allows for its dispersion/processing in more conventional laboratory solvents. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Solar photocatalytic degradation of isoproturon over TiO{sub 2}/H-MOR composite systems

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Mangalampalli V. Phanikrishna; Durgakumari, Valluri [Inorganic and Physical Chemistry Division, Indian Institute of Chemical Technology, Hyderabad 500607 (India); Subrahmanyam, Machiraju [Inorganic and Physical Chemistry Division, Indian Institute of Chemical Technology, Hyderabad 500607 (India)], E-mail: subrahmanyam@iict.res.in

    2008-12-30

    The photocatalytic degradation and mineralization of isoproturon herbicide was investigated in aqueous solution containing TiO{sub 2} over H-mordenite (H-MOR) photocatalysts under solar light. The catalysts are characterized by X-ray diffraction (XRD), UV-Vis diffused reflectance spectra (UV-Vis DRS), Fourier transform-infra red spectra (FT-IR) and scanning electron microscopy (SEM) techniques. The effect of TiO{sub 2}, H-MOR support and different wt% of TiO{sub 2} over the support on the photocatalytic degradation and influence of parameters such as TiO{sub 2} loading, catalyst amount, pH and initial concentration of isoproturon on degradation are evaluated. 15 wt% TiO{sub 2}/H-MOR composite is found to be optimum. The degradation reaction follows pseudo-first order kinetics and is discussed in terms of Langmuir-Hinshelwood (L-H) kinetic model. The extent of isoproturon mineralization studied with chemical oxygen demand (COD) and total organic carbon (TOC) measurements and {approx}80% mineralization occurred in 5 h. A plausible mechanism is proposed based on the intermediates identified by liquid chromatography-mass spectroscopy (LC-MS)

  8. Solar photocatalytic degradation of isoproturon over TiO2/H-MOR composite systems

    International Nuclear Information System (INIS)

    Sharma, Mangalampalli V. Phanikrishna; Durgakumari, Valluri; Subrahmanyam, Machiraju

    2008-01-01

    The photocatalytic degradation and mineralization of isoproturon herbicide was investigated in aqueous solution containing TiO 2 over H-mordenite (H-MOR) photocatalysts under solar light. The catalysts are characterized by X-ray diffraction (XRD), UV-Vis diffused reflectance spectra (UV-Vis DRS), Fourier transform-infra red spectra (FT-IR) and scanning electron microscopy (SEM) techniques. The effect of TiO 2 , H-MOR support and different wt% of TiO 2 over the support on the photocatalytic degradation and influence of parameters such as TiO 2 loading, catalyst amount, pH and initial concentration of isoproturon on degradation are evaluated. 15 wt% TiO 2 /H-MOR composite is found to be optimum. The degradation reaction follows pseudo-first order kinetics and is discussed in terms of Langmuir-Hinshelwood (L-H) kinetic model. The extent of isoproturon mineralization studied with chemical oxygen demand (COD) and total organic carbon (TOC) measurements and ∼80% mineralization occurred in 5 h. A plausible mechanism is proposed based on the intermediates identified by liquid chromatography-mass spectroscopy (LC-MS)

  9. Solar photocatalytic degradation of isoproturon over TiO2/H-MOR composite systems.

    Science.gov (United States)

    Sharma, Mangalampalli V Phanikrishna; Durgakumari, Valluri; Subrahmanyam, Machiraju

    2008-12-30

    The photocatalytic degradation and mineralization of isoproturon herbicide was investigated in aqueous solution containing TiO2 over H-mordenite (H-MOR) photocatalysts under solar light. The catalysts are characterized by X-ray diffraction (XRD), UV-Vis diffused reflectance spectra (UV-Vis DRS), Fourier transform-infra red spectra (FT-IR) and scanning electron microscopy (SEM) techniques. The effect of TiO2, H-MOR support and different wt% of TiO2 over the support on the photocatalytic degradation and influence of parameters such as TiO2 loading, catalyst amount, pH and initial concentration of isoproturon on degradation are evaluated. 15wt% TiO2/H-MOR composite is found to be optimum. The degradation reaction follows pseudo-first order kinetics and is discussed in terms of Langmuir-Hinshelwood (L-H) kinetic model. The extent of isoproturon mineralization studied with chemical oxygen demand (COD) and total organic carbon (TOC) measurements and approximately 80% mineralization occurred in 5h. A plausible mechanism is proposed based on the intermediates identified by liquid chromatography-mass spectroscopy (LC-MS).

  10. LiCl+CaCl/sub 2//H/sub 2/O pair

    Energy Technology Data Exchange (ETDEWEB)

    Isshiki, N; Kamoshida, J

    1985-01-01

    Absorption heat pump is very useful for the utilization of new energy of low temperature difference by the following four view points. (a) possibility of using any kind of heat source of low temperature difference natural energy and industrial waste heat. (b) Possibility of being used for either of both generation of heat and power (co-generation), (c) good for long term storage and distance transportation of energy. (d) Possibility of applying any kind of chemical pair which have reversible thermo-chemical reaction with a lot of varieties. Among many thermo-chemical pairs, the pair of LiCl + CaCl/sub 2//H/sub 2/O has been selected and investigated in the R and D of developing power generation system. The reason of this selection is that this pair have been thought to be most practical, inexpensive, and powerful for our purpose. The system of heat and power cogeneration system has been selected as the object of application of the absorption system, and especially power generation has been studied. Then, in order to inquire the possibility of power generation and energy storage, a four wheeled vehicle driven by the power of the pair of L1Cl = CaCl/sub 2//H/sub 2/O has been assembled and tested with success. In this paper the general aspects of this study is reported briefly, and the future possibility of the absorption heat pump and power generation is discussed.

  11. OECD benchmark a of MOX fueled PWR unit cells using SAS2H, triton and mocup

    International Nuclear Information System (INIS)

    Ganda, F.; Greenspan, A.

    2005-01-01

    Three code systems are tested by applying them to calculate the OECD PWR MOX unit cell benchmark A. The codes tested are the SAS2H code sequence of the SCALE5 code package using 44 group library, MOCUP (MCNP4C + ORIGEN2), and the new TRITON depletion sequence of SCALE5 using 238 group cross sections generated using CENTRM with continuous energy cross sections. The burnup-dependent k ∞ and actinides concentration calculated by all three code-systems were found to be in good agreement with the OECD benchmark average results. Limited results were calculated also with the WIMS-ANL code package. WIMS-ANL was found to significantly under-predict k ∞ as well as the concentration of Pu 242 , consistently with the predictions of the WIMS-LWR reported by two of the OECD benchmark participants. Additionally, SAS2H is benchmarked against MOCUP for a hydride fuel containing unit cell, giving very satisfactory agreement. (authors)

  12. A SAS2H/KENO-V methodology for 3D fuel burnup analysis

    International Nuclear Information System (INIS)

    Milosevic, M.; Greenspan, E.; Vujic, J.

    2002-01-01

    An efficient methodology for 3D fuel burnup analysis of LWR reactors is described in this paper. This methodology is founded on coupling Monte Carlo method for 3D calculation of node power distribution, and transport method for depletion calculation in ID Wigner-Seitz equivalent cell for each node independently. The proposed fuel burnup modeling, based on application of SCALE-4.4a control modules SAS2H and KENO-V.a is verified for the case of 2D x-y model of IRIS 15 x 15 fuel assembly (with reflective boundary condition) by using two well benchmarked code systems. The one is MOCUP, a coupled MCNP-4C and ORIGEN2.1 utility code, and the second is KENO-V.a/ORIGEN2.1 code system recently developed by authors of this paper. The proposed SAS2H/KENO-V.a methodology was applied for 3D burnup analysis of IRIS-1000 benchmark.44 core. Detailed k sub e sub f sub f and power density evolution with burnup are reported. (author)

  13. Thermal decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O: Influence on structure, microstructure and hydrofluorination

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, R. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Rivenet, M., E-mail: murielle.rivenet@ensc-lille.fr [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Berrier, E. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Waele, I. de [Université de Lille, CNRS, UMR 8516 – LASIR - Laboratoire de Spectrochimie Infrarouge et Raman, F-59000 Lille (France); Arab, M.; Amaraggi, D.; Morel, B. [Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Abraham, F. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France)

    2017-01-15

    The thermal decomposition of uranyl peroxide tetrahydrate, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}.2H{sub 2}O, was studied by combining high temperature powder X-ray diffraction, scanning electron microscopy, thermal analyses and spectroscopic techniques (Raman, IR and {sup 1}H NMR). In situ analyses reveal that intermediates and final uranium oxides obtained upon heating are different from that obtained after cooling at room temperature and that the uranyl precursor used to synthesize (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O, sulfate or nitrate, has a strong influence on the peroxide thermal behavior and morphology. The decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O ex sulfate is pseudomorphic and leads to needle-like shaped particles of metastudtite, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}, and UO{sub 3-x}(OH){sub 2x}·zH{sub 2}O, an amorphous phase found in air in the following of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2} dehydration. (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O and the compounds resulting from its thermal decomposition are very reactive towards hydrofluorination as long as their needle-like morphology is kept.

  14. Novel Therapeutic Approaches Targeting MDSC in Myelodysplastic Syndrome

    Science.gov (United States)

    2017-09-01

    mechanisms involved in the initiation of stem cell malignancies is critical for development of effective strategies for prevention and treatment...IL10); hematopoietic stem and progenitor cells (HSPC) 3. ACCOMPLISHMENTS What were the major goals of the project? The major goals of the project...pathway can cause reactive oxygen species (ROS)-induced genomic instability but BI 836858 reduced both ROS and the levels of double strand breaks and

  15. Neutrophils and Granulocytic MDSC: The Janus God of Cancer Immunotherapy

    Directory of Open Access Journals (Sweden)

    Serena Zilio

    2016-09-01

    Full Text Available Neutrophils are the most abundant circulating blood cell type in humans, and are the first white blood cells recruited at the inflammation site where they orchestrate the initial immune response. Although their presence at the tumor site was recognized in the 1970s, until recently these cells have been neglected and considered to play just a neutral role in tumor progression. Indeed, in recent years neutrophils have been recognized to play a dual role in tumor development by either assisting the growth, angiogenesis, invasion, and metastasis or by exerting tumoricidal action directly via the secretion of antitumoral compounds, or indirectly via the orchestration of antitumor immunity. Understanding the biology of these cells and influencing their polarization in the tumor micro- and macro-environment may be the key for the development of new therapeutic strategies, which may finally hold the promise of an effective immunotherapy for cancer.

  16. Electronic properties of in-plane phase engineered 1T'/2H/1T' MoS2

    Science.gov (United States)

    Thakur, Rajesh; Sharma, Munish; Ahluwalia, P. K.; Sharma, Raman

    2018-04-01

    We present the first principles studies of semi-infinite phase engineered MoS2 along zigzag direction. The semiconducting (2H) and semi-metallic (1T') phases are known to be stable in thin-film MoS2. We described the electronic and structural properties of the infinite array of 1T'/2H/1T'. It has been found that 1T'phase induced semi-metallic character in 2H phase beyond interface but, only Mo atoms in 2H phase domain contribute to the semi-metallic nature and S atoms towards semiconducting state. 1T'/2H/1T' system can act as a typical n-p-n structure. Also high holes concentration at the interface of Mo layer provides further positive potential barriers.

  17. C2H2 type of zinc finger transcription factors in foxtail millet define response to abiotic stresses.

    Science.gov (United States)

    Muthamilarasan, Mehanathan; Bonthala, Venkata Suresh; Mishra, Awdhesh Kumar; Khandelwal, Rohit; Khan, Yusuf; Roy, Riti; Prasad, Manoj

    2014-09-01

    C2H2 type of zinc finger transcription factors (TFs) play crucial roles in plant stress response and hormone signal transduction. Hence considering its importance, genome-wide investigation and characterization of C2H2 zinc finger proteins were performed in Arabidopsis, rice and poplar but no such study was conducted in foxtail millet which is a C4 Panicoid model crop well known for its abiotic stress tolerance. The present study identified 124 C2H2-type zinc finger TFs in foxtail millet (SiC2H2) and physically mapped them onto the genome. The gene duplication analysis revealed that SiC2H2s primarily expanded in the genome through tandem duplication. The phylogenetic tree classified these TFs into five groups (I-V). Further, miRNAs targeting SiC2H2 transcripts in foxtail millet were identified. Heat map demonstrated differential and tissue-specific expression patterns of these SiC2H2 genes. Comparative physical mapping between foxtail millet SiC2H2 genes and its orthologs of sorghum, maize and rice revealed the evolutionary relationships of C2H2 type of zinc finger TFs. The duplication and divergence data provided novel insight into the evolutionary aspects of these TFs in foxtail millet and related grass species. Expression profiling of candidate SiC2H2 genes in response to salinity, dehydration and cold stress showed differential expression pattern of these genes at different time points of stresses.

  18. 18O, 2H and 3H isotopic composition of precipitation and shallow groundwater in Olkiluoto

    International Nuclear Information System (INIS)

    Hendriksson, N.; Karhu, J.; Niinikoski, P.

    2014-12-01

    The isotopic composition of oxygen and hydrogen in local precipitation is a key parameter in the modelling of local water circulation. This study was initiated in order to provide systematic monthly records of the isotope content of atmospheric precipitation in the Olkiluoto area and to establish the relation between local rainfall and newly formed groundwater. During January 2005 - December 2012, a total of 85 cumulative monthly rainfall samples and 68 shallow groundwater samples were collected and the isotopic composition of oxygen and hydrogen was recorded for all those samples. Tritium values are available for 79 precipitation and 65 groundwater samples. Based on the 8-year monitoring, the long-term weighted annual mean isotope values of precipitation and the mean values of shallow groundwater are -11.59 per mille and -11.27 per mille for δ 18 O, - 82.3 per mille and -80.3 per mille for δ 2 H and 9.8 and 9.1 TU for tritium, respectively. Based on these data, the mean stable isotope ratios of groundwater represent the long-term mean annual isotopic composition of local precipitation. The precipitation data were used to establish the local meteoric water line (LMWL) for the Olkiluoto area. The line is formulated as: δ 2 H = 7.45 star δ 18 O + 3.82. The isotope time series reveal a change in time. The increasing trend for the δ 18 O and δ 2 H values may be related to climatic variability while the gradual decline observed in the 3 H data is attributed to the still continuing decrease in atmospheric 3 H activity in the northern hemisphere. The systematic seasonal and long-term tritium trends suggest that any potential ground-level tritium release from the Olkiluoto nuclear power plants is insignificant. The d-excess values of Olkiluoto precipitation during the summer period indicated that a notable amount of re-cycled Baltic Sea water may have contributed to precipitation in the Finnish southern coast. Preliminary estimates of the evaporated Baltic Sea water

  19. Charge transfer processes in collisions of H+ ions with H2, D2, CO, CO2 CH4, C2H2, C2H6 and C3H8 molecules below 10 keV

    International Nuclear Information System (INIS)

    Kusakabe, T.; Buenker, R.J.; Kimura, M.

    2002-01-01

    Charge transfer processes resulting from collisions of H + ions with H 2 , D 2 , CO, CO 2 CH 4 , C 2 H 2 , C 2 H 6 and C 3 H 8 molecules have been investigated in the energy range of 0.2 to 4.0 keV experimentally and theoretically. The initial growth rate method was employed in the experiment for studying the dynamics and cross sections. Theoretical analysis based on a molecular-orbital expansion method for H 2 , D 2 , CO, CH 4 and C 2 H 2 targets was also carried out. The present results for the H 2 , CO and CO 2 molecules by H + impact are found to be in excellent accord with most of previous measurements above 1 keV, but they show some differences below this energy where our result displays a stronger energy-dependence. For CH 4 , C 2 H 2 , C 2 H 6 and C 3 H 8 targets, both experimental and theoretical results indicate that if one assumes vibrationally excited molecular ions (CH 4 + , C 2 H 2 + , C 2 H 6 + and C 3 H 8 + ) formed in the exit channel, then charge transfer processes sometimes become more favorable since these vibrationally excited fragments meet an accidental resonant condition. This is a clear indication of the role of vibrational excited states for charge transfer, and is an important realization for general understanding. (author)

  20. Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization.

    Science.gov (United States)

    Haras, Alicja; Michalak, Artur; Rieger, Bernhard; Ziegler, Tom

    2005-06-22

    A [P-O]Pd catalyst based on o-alkoxy derivatives of diphenylphosphinobenzene sulfonic acid (I) has recently been shown by Drent et al. to perform nonalternating CO/C(2)H(4) copolymerization with subsequent incorporation of ethylene units into the polyketone chain. The origin of the nonalternation is investigated in a theoretical study of I, where calculated activation barriers and reaction heats of all involved elementary steps are used to generate a complete kinetic model. The kinetic model is able to account for the observed productivity and degree of nonalternation as a function of temperature. Consistent with the energy changes obtained for the real catalyst model, the selectivity toward a nonalternating distribution of both comonomers appears to be mainly a result of a strong destabilization of the Pd-acyl complex.

  1. Apparent violation of isospin symmetry in the 3H(3He,2H)4He reaction

    International Nuclear Information System (INIS)

    Rai, G.; Blyth, C.O.; England, J.B.A.; Farooq, A.; Karban, O.; Rawas, E.; Roman, S.; Vlastou, R.

    1988-01-01

    Angular distributions of the vector analyzing powers for the 3 H( 3 He, 2 H) 4 He reaction have been measured over the incident energy range 18--33 MeV. The measurements centered about 18 MeV display a deviation from the antisymmetric shape expected from isospin symmetry. Concentrating on the explanation of the 90 0 analyzing powers, we report the results of a distorted-wave Born approximation (DWBA) analysis which includes the direct and exchange processes and the spin-orbit potential. It is shown that the anomalous behavior of the 90 0 vector analyzing powers can be largely explained by the effect of a single F-wave potential resonance which leads to the magnification of the short-range differences between the 3 He and 3 H wave functions

  2. Tris[2-(2H-indazol-2-ylethyl]amine

    Directory of Open Access Journals (Sweden)

    Saúl Ovalle

    2012-06-01

    Full Text Available The title tertiary amine, C27H27N7, a potential tripodal ligand for coordination chemistry, crystallizes with the central N atom located on a threefold axis of a trigonal cell. The gauche conformation of the N(amime—CH2—CH2—N(indazole chain [torsion angle = −64.2 (2°] places the pendant 2H-indazole heterocycles surrounding the symmetry axis, affording a claw-like shaped molecule. Two symmetry-related indazole planes in the molecule make an acute angle of 60.39 (4°. The lone pair of the tertiary N atom is located inside the cavity, and should thus be inactive (as a ligand. In the crystal, neither significant π–π nor C—H...π interactions between molecules are found.

  3. Analysis of the microscopic model taking into account of the 2p2h configurations

    International Nuclear Information System (INIS)

    Kamerdzhiev, S.P.; Tkachev, V.N.

    1986-01-01

    A general equation for the effective field inside the nucleus, which takes into account both 1p1h and 2p2h configurations, is derived by the Green function method. This equation is used as a starting point to derive the previously developed microscopic model for account of the > configurations in magic nuclei. The equations for the density matrix are analyzed in this model. It is shown that the quasiparticle number conservation law is valid. The equation for the effective field is written in the coordinate representation. As a result, the problem acquires the formulation in the > approximation. The equation in the space of one-phonon states is derived and quantitatively analyzed

  4. State resolved rotational excitation cross-sections and rates in H2 + H2 collisions

    International Nuclear Information System (INIS)

    Sultanov, Renat A.; Guster, Dennis

    2006-01-01

    Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H 2 -H 2 system are used from the following works: [A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J. Peterson, J. Chem. Phys., 116 (2002) 666; P. Diep, J.K. Johnson, J. Chem. Phys., 113 (2000) 3480; P. Diep, J.K. Johnson, J. Chem. Phys., 112 (2000) 4465]. Cross-sections for rotational transitions 00 → 20, 22, 40, 42, 44 and corresponding rate coefficients are calculated using a quantum-mechanical approach. Results are compared for a wide range of kinetic temperatures 300 K ≤ T≤ 3000 K

  5. Dehydration of MoO 3 · 2H 2O: A Neutron Thermodiffractometry Study

    Science.gov (United States)

    Boudjada, N.; Rodríguez-Carvajal, J.; Anne, M.; Figlarz, M.

    1993-07-01

    A neutron powder thermodiffractometric study of the dehydration reactions MoO 3 · 2H 2O → MoO 3 · H 2O → MoO 3 has been carried out in order to investigate the topotactic mechanism previously reported. The topotactic character of the reactions is confirmed and an approximate model for the crystal structure of MoO 3 · H 2O is proposed. Quantitative data about the relative amount of the existing phases, as a function of temperature, have been deduced from multiphase profile analysis. The anomalous behavior of the cell parameters of MoO 3 · H 2O, at about 100°C, indicates the existence of a new phase transition. The evolution of the crystallite size of MoO 3 has also been obtained from the broadening of Bragg reflections at high temperature. The preferred direction of growth is along [021].

  6. On the structure of the incommensurate superlattices of 2H - TaSe2

    International Nuclear Information System (INIS)

    Withers, R.L.; Bursill, L.A.

    1979-01-01

    Reinterpretation of the neutron diffraction study of 2H-TaSe 2 by Moncton, Axe and DiSalvo (1977) reveals an ambiguity in the sense of the displacements proposed for the commensurate superlattice structure. An attempt is made to resolve this ambiguity by electrostatic and short-range energy calculations of the phase dependence of the energy of the periodic structural distortion wave. There is a fine balance between Se-Se short range repulsion, Ta-Se electrostatic and short-range repulsion and the CDW-Ta ion interaction energy terms. The analysis reveals the phase dependence of the various terms and allows the different contributions to the stability of the distortion waves to be discussed more completely than previously

  7. Quantitative Evaluation of Strain in Epitaxial 2H AlN Layers

    International Nuclear Information System (INIS)

    Nader, N.; Pezoldt, J.

    2011-01-01

    To improve the quality of AlN layer deposit on SiC/Si, different Ge amounts (0.25, 0.5, 1, 2ML) were deposited before the carbonization process at the silicon substrate in order to reduce the lattice parameters mismatch between Si and SiC grown layers. The residual stress of the hexagonal AlN layers derives from the phonon frequency shifts of the E1(TO) phonon mode. The crystalline quality of the AlN layer is correlated to and investigated by the full width of the half maximum (FWHM) and the intensity of E1(TO) mode of the 2H-AlN. Best crystalline quality and lower stress value are found in the case where 1ML of Ge amount is predeposited. The E1(TO) mode phonon frequency shifts-down by 3 cm-1/GPa with respect to an unstrained layer. (author)

  8. The rate of the reaction between CN and C2H2 at interstellar temperatures

    Science.gov (United States)

    Woon, D. E.; Herbst, E.

    1997-01-01

    The rate coefficient for the important interstellar reaction between CN and C2H2 has been calculated as a function of temperature between 10 and 300 K. The potential surface for this reaction has been determined through ab initio quantum chemical techniques; the potential exhibits no barrier in the entrance channel but does show a small exit channel barrier, which lies below the energy of reactants. Phase-space calculations for the reaction dynamics, which take the exit channel barrier into account, show the same unusual temperature dependence as determined by experiment, in which the rate coefficient at first increases as the temperature is reduced below room temperature and then starts to decrease as the temperature drops below 50-100 K. The agreement between theory and experiment provides strong confirmation that the reaction occurs appreciably at cool interstellar temperatures.

  9. The First Detailed 2H and 18O Isoscapes of Freshwater in Scotland

    Science.gov (United States)

    Meier-Augenstein, W.; Hoogewerff, J.; Kemp, H. F.; Frew, D.

    2012-04-01

    Scotland's freshwater lochs and reservoirs provide a vital resource for sustaining biodiversity, agriculture, food production as well as for human consumption. Regular monitoring of freshwater quality by the Scottish Environmental Protection Agency (SEPA) fulfils the legislative requirements but new scientific methods involving stable isotope analysis present an opportunity for delivering on current and nascent government policies [1] and gaining a greater understanding of Scottish waters and their importance in the context of climate change, environmental sustainability and the aforementioned functions. In brief, 2H and 18O isoscapes of Scottish freshwater could be used to support fundamental and applied research in: • Climate change - These first ever isoscapes will provide a baseline against which future environmental impact can be assessed due to changes in the characteristic isotope composition of freshwater lochs and reservoirs. • Scottish branding - Location specific stable isotope signatures of Scottish freshwater have the potential to be used as a tool for provenancing and thus protecting premium Scottish produce such as Scottish beef, Scottish berries and Scottish Whisky. During 2011, freshwater samples were collected with the support of SEPA from more than 80 freshwater lochs and reservoirs across Scotland. Here we present the result of the 2H and 18O stable isotope analyses of these water samples together with the first isoscapes generated based on these data. [1] Adaptation Framework - Adapting Our Ways: Managing Scotland's Climate Risk (2009): Scotland's Biodiversity: It's in Your Hands - A strategy for the conservation and enhancement of biodiversity in Scotland (2005); Recipe For Success - Scotland's National Food and Drink Policy (2009); Scottish Planning Policy Environmental Report (2009); Scottish Planning Policy (SPP) 15 Planning for Rural Development (2005); National Planning Policy Guideline (NPPG) 14: Natural Heritage (1999).

  10. Trojan Horse particle invariance for 2H(d,p)3H reaction: a detailed study

    International Nuclear Information System (INIS)

    Pizzone, R.G.; La Cognata, M.; Rinollo, A.; Spitaleri, C; Sparta, R.; Bertulani, C.A.; Mukhamedzhanov, A.M.; Blokhintsev, L.; Lamia, L.; Tumino, A.

    2014-01-01

    The basic idea of the Trojan Horse Method (THM) is to extract the cross section in the low-energy region of a two-body reaction with significant astrophysical impact: a + x → c + C from a suitable quasi-free (QF) break-up of the so called Trojan Horse nucleus, e.g. A=x (+) s where usually x is referred to as the participant and s as the spectator particle. In the last decades the Trojan Horse method has played a crucial role for the measurement of several charged particle induced reactions cross sections of astrophysical interest. To better understand its cornerstones and its applications to physical cases many tests were performed to verify all its properties and the possible future perspectives. The Trojan Horse nucleus invariance for the binary d(d,p)t reaction was therefore tested using the quasi free 2 H( 6 Li, pt) 4 He and 2 H( 3 He,pt)H reactions after 6 Li and 3 He break-up, respectively. The astrophysical S(E)-factor for the d(d,p)t binary process was then extracted in the framework of the Plane Wave Approximation applied to the two different break-up schemes. Polynomial fits were then performed on the data giving S 0 = (75 ± 21) keV*b in the case of the 6 Li break-up, while for 3 He one obtains S 0 = (58 ± 2) keV*b. The obtained results are compared with direct data as well as with previous indirect investigations. The very good agreement confirms the applicability of the plane wave approximation and suggests the independence of binary indirect cross section on the chosen Trojan Horse nucleus also for the present case

  11. Technical support for a proposed decay heat guide using SAS2H/ORIGEN-S data

    International Nuclear Information System (INIS)

    Hermann, O.W.; Parks, C.V.; Renier, J.P.

    1994-09-01

    Major revisions are proposed to the current US Nuclear Regulatory Commission decay heat rate guide entitled ''Regulatory Guide 3.54, Spent Fuel Heat Generation in an Independent Spent Fuel Storage Installation,'' using a new data base produced by the SAS2H analysis sequence of the SCALE-4 system. The data base for the proposed guide revision has been significantly improved by increasing the number and range of parameters that generally characterize pressurized-water-reactor (PWR) and boiling-water-reactor (BWR) spent fuel assemblies. Using generic PWR and BWR assembly models, calculations were performed with each model for six different burnups at each of three separate specific powers to produce heat rates at 20 cooling times in the range of 1 to 110 y. The proposed procedure specifies proper interpolation formulae for the tabulated heat generation rates. Adjustment formulae for the interpolated values are provided to account for differences in initial 235 U enrichment and changes in the specific power of a cycle from the average value. Finally, safety factor formulae were derived as a function of burnup, cooling time, and type of reactor. The proposed guide revision was designed to be easier to use. Also, the complete data base and guide procedure is incorporated into an interactive code called LWRARC which can be executed on a personal computer. The report shows adequate comparisons of heat rates computed by SAS2H/ORIGEN-S and measurements for 10 BWR and 10 PWR fuel assemblies. The average differences of the computed minus the measured heat rates of fuel assemblies were -07 ± 2.6% for the BWR and 1.5 ± 1.3% for the PWR. In addition, a detailed analysis of the proposed procedure indicated the method and equations to be valid

  12. Diffusion Monte Carlo simulations of gas phase and adsorbed D2-(H2)n clusters

    Science.gov (United States)

    Curotto, E.; Mella, M.

    2018-03-01

    We have computed ground state energies and analyzed radial distributions for several gas phase and adsorbed D2(H2)n and HD(H2)n clusters. An external model potential designed to mimic ionic adsorption sites inside porous materials is used [M. Mella and E. Curotto, J. Phys. Chem. A 121, 5005 (2017)]. The isotopic substitution lowers the ground state energies by the expected amount based on the mass differences when these are compared with the energies of the pure clusters in the gas phase. A similar impact is found for adsorbed aggregates. The dissociation energy of D2 from the adsorbed clusters is always much higher than that of H2 from both pure and doped aggregates. Radial distributions of D2 and H2 are compared for both the gas phase and adsorbed species. For the gas phase clusters, two types of hydrogen-hydrogen interactions are considered: one based on the assumption that rotations and translations are adiabatically decoupled and the other based on nonisotropic four-dimensional potential. In the gas phase clusters of sufficiently large size, we find the heavier isotopomer more likely to be near the center of mass. However, there is a considerable overlap among the radial distributions of the two species. For the adsorbed clusters, we invariably find the heavy isotope located closer to the attractive interaction source than H2, and at the periphery of the aggregate, H2 molecules being substantially excluded from the interaction with the source. This finding rationalizes the dissociation energy results. For D2-(H2)n clusters with n ≥12 , such preference leads to the desorption of D2 from the aggregate, a phenomenon driven by the minimization of the total energy that can be obtained by reducing the confinement of (H2)12. The same happens for (H2)13, indicating that such an effect may be quite general and impact on the absorption of quantum species inside porous materials.

  13. Resonance Raman spectroscopy of 2H-labelled spheroidenes in petroleum ether and in the Rhodobacter sphaeroides reaction centre.

    Science.gov (United States)

    Kok, P; Köhler, J; Groenen, E J; Gebhard, R; van der Hoef, I; Lugtenburg, J; Farhoosh, R; Frank, H A

    1997-03-01

    As a step towards the structural analysis of the carotenoid spheroidene in the Rhodobacter sphaeroides reaction centre, we present the resonance Raman spectra of 14-2H, 15-2H, 15'-2H, 14'-2H, 14,15'-2H2 and 15-15'-2H2 spheroidenes in petroleum ether and, except for 14,15'-2H2 spheroidene, in the Rb. sphaeroides R26 reaction center (RC). Analysis of the spectral changes upon isotopic substitution allows a qualitative assignment of most of the vibrational bands to be made. For the all-trans spheroidenes in solution the resonance enhancement of the Raman bands is determined by the participation of carbon carbon stretching modes in the centre of the conjugated chain, the C9 to C15' region. For the RC-bound 15,15'-cis spheroidenes, enhancement is determined by the participation of carbon-carbon stretching modes in the centre of the molecule, the C13 to C13' region. Comparison of the spectra in solution and in the RC reveals evidence for an out-of-plane distortion of the RC-bound spheroidene in the central C14 to C14' region of the carotenoid. The characteristic 1240 cm-1 band in the spectrum of the RC-bound spheroidene has been assigned to a normal mode that contains the coupled C12-C13 and C13'-C12' stretch vibrations.

  14. Synthesis of Some O-Substituted Derivatives of Natural 6-hydroxymethyl-4-methoxy-2H-pyran-2-one (opuntiol)

    International Nuclear Information System (INIS)

    Shahzadi, T.; Akhtar, M.; Rehman, A.; Riaz, T.; Ashraf, M.

    2013-01-01

    This manuscript reports the synthesis of a series of new O-substituted derivatives of opuntiol (1) which is a naturally occurring compound isolated from a plant Opuntia dillenii Haw belonging to family Cactaceae. These derivatives 3a-t, were characterized by FAB-MS, IR, and 1H-NMR and then screened against acetylcholinesterase, butyrylcholinesterase, lipoxygenase and H-chymotrypsin enzymes. The screening results revealed that 6-(acetyloxy) methyl- 4-methoxy-2H-pyran-2-one (3b) and N-(2,5-dimethylphenyl)-2-((4-methoxy-6-oxo-2H-pyran-2-yl) methoxy)acetamide (3p) were found to be the inhibitor of butyrylcholinesterase while 6-(acetyloxy) methyl- 4-methoxy-2H-pyran-2-one (3b), 6-(ethoxymethyl)-4-methoxy-2H-pyran-2-one (3c), 4-methoxy-6-((phenylmethoxy)methyl)-2H-pyran-2-one (3g), 6-((2-bromoethyloxy)methyl)-4-methoxy-2H-pyran-2-one (3j), N-(5-chloro-2-ethoxyphenyl)-2-((4-methoxy-6-oxo-2H-pyran-2-yl)methoxy) acetamide (3r), N-(3,4-dimethylphenyl)-2-((4-methoxy-6-oxo-2H-pyran-2-yl)methoxy)acetamide (3s) N-(3,5-dimethylphenyl)-2-((4-methoxy-6-oxo-2H-pyran-2-yl)methoxy)acetamide (3t) were found to be active against H-chymotrypsin and among these 3s was the good inhibitor of this enzyme having IC50 value of 142.71 +- 0.22 micro moles/L. (author)

  15. Concentrations of ethane (C2H6) in the lower stratosphere and upper troposphere and acetylene (C2H2) in the upper troposphere deduced from Atmospheric Trace Molecule Spectroscopy/Spacelab 3 spectra

    Science.gov (United States)

    Rinsland, C. P.; Russell, J. M., III; Zander, R.; Farmer, C. B.; Norton, R. H.

    1987-01-01

    This paper reports the results of the spectroscopic analysis of C2H6 and C2H2 absorption spectra obtained by the Atmospheric Trace Molecule Spectroscopy (ATMOS) instrument flown on the Shuttle as part of the Spacelab 3 mission. The spectra were recorded during sunset occultations occurring between 25 deg N and 31 deg N latitudes, yielding volume-mixing ratio profiles of C2H6 in the lower stratosphere and the upper troposphere, and an upper tropospheric profile of C2H2. These results compare well with previous in situ and remote sounding data obtained at similar latitudes and with model calculations. The results demonstrate the feasibility of the ATMOS instrument to sound the lower atmosphere from space.

  16. Acetylene C2H 2 retrievals from MIPAS data and regions of enhanced upper tropospheric concentrations in August 2003

    Directory of Open Access Journals (Sweden)

    V. P. Kanawade

    2011-10-01

    Full Text Available Acetylene (C2H2 volume mixing ratios (VMRs have been successfully retrieved from the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS Level 1B radiances during August 2003, providing the first global map of such data and ratios to CO in the literature. The data presented here contain most information between 300 hPa and 100 hPa with systematic errors less than 10% at the upper levels. Random errors per point are less than 15% at lower levels and are closer to 30% at 100 hPa. Global distributions of the C2H2 and C2H2/CO ratio confirm significant features associated with both the Asian monsoon anticyclone and biomass burning for this important hydrocarbon in a characteristic summer month (August 2003, showing tight correlations regionally, particularly at lower to medium values, but globally emphasising the differences between sources and lifetimes of CO and C2H2. The correlations are seen to be particularly disturbed in the regions of highest C2H2 concentrations, indicating variability in the surface emissions or fast processing. A strong isolation of C2H2 within the Asian monsoon anticyclone is observed, evidencing convective transport into the upper troposphere, horizontal advection within the anticyclone at 200 hPa, distinct gradients at the westward edge of the vortex and formation of a secondary dynamical feature from the eastward extension of the anticyclone outflow over the Asian Pacific. Ratios of C2H2/CO are consistent with the evidence from the cross-sections that the C2H2 is uplifted rapidly in convection. Observations are presented of enhanced C2H2 associated with the injection from biomass burning into the upper troposphere and the outflow from Africa at 200 hPa into both the Atlantic and Indian Oceans. In the biomass burning regions, C2H2 and CO are well correlated, but the uplift is less marked and peaks at lower altitudes compared to the strong effects observed in the Asian monsoon anticyclone. Ratios of C2H2/CO

  17. Mechanochemical synthesis of 1-stanna-2,3-dicarba-closo-dodecaborane SnB9C2H11

    International Nuclear Information System (INIS)

    Volkov, V.V.; Myakishev, K.G.; Solomatina, L.Ya.

    1990-01-01

    The possibility of synthesis of 1-stanna-2, 3-dicarba-dodecaborane (2), SnB 9 C 2 H 11 by the mechanical activation of solid mixtures of CsB 9 C 2 H 12 , NaH and SnCl 2 has been studied. These solid phase mechano-chemical reactions were performed in vacuum vibration mills without any liquid solvents at room temperature. Crystalline SnB 9 C 2 H 11 was produced by sublimation in vacuum at 140 deg C. Yioeld of the sublimate was 3-6%

  18. A FORMAÇÃO DE LIGAÇÕES DE HIDROGÊNIO π‧‧‧H, F‧‧‧H E C‧‧‧H NOS COMPLEXOS C2H2‧‧‧(HF, C2H2‧‧‧2(HF E C2H2‧‧‧3(HF

    Directory of Open Access Journals (Sweden)

    Boaz G. Oliveira

    2016-04-01

    Full Text Available In this work, a theoretical study on the basis of structural, vibrational, electronic and topological parameters of the C2H2‧‧‧(HF, C2H2‧‧‧2(HF and C2H2‧‧‧3(HF complexes concerning the formation of π‧‧‧H, F‧‧‧H and C‧‧‧H hydrogen bonds is presented. The main difference among these complexes is not properly the interaction strength, but the hydrogen bond type whose benchmark is ruled justly by the structure. Meanwhile, the occurrence of π‧‧‧H hydrogen bonds was unveiled in both C2H2‧‧‧(HF dimer and C2H2‧‧‧3(HF tetramer, although in latter, this interaction is stronger than C‧‧‧H of the C2H2‧‧‧2(HF trimer. However, the F‧‧‧H hydrogen bonds within the subunits of hydrofluoric acid are the strongest ones, reaching a partial covalent limit, and thereby contribute decisively to the stabilization of the tetramer structure. In line with this, the largest red-shifts were observed on the hydrofluoric acid trimer of the C2H2‧‧‧3(HF complex.

  19. The preparation of specifically 2H-labeled benz(a)anthracenes and 7,12-dimethylbenz(a)anthracenes

    International Nuclear Information System (INIS)

    Hallmark, R.K.; Manning, W.B.; Muschik, G.M.

    1981-01-01

    The 2 + 4 cycloaddition reaction of 1,4-naphthoquinone and substituted styrenes was used to prepare 1-, 2-, 3-, and 4-bromobenz[a]anthracene-7,12-diones (BADs). The corresponding bromobenz[a]anthracenes (BAs) were prepared by aluminum tricyclohexoxide reduction of the diones. Lithiation with t-butyllithium followed by quenching with deuterium oxide gave the specifically 2 H-labeled BAs with deuterium incorporations of > 95%. The 2-, 3-, and 4-bromo-7,12-dimethylbenz[a]anthracenes (DMBAs) were prepared from the bromo BADs in moderate yield by the classical Grignard procedure. Lithium aluminum deuteride reduction gave the 2 H-DMBAs. An alternate synthesis from 3,4-dihydrobenz[a]anthracene 1-(2H)- one was used for the preparation of 1- and 2- 2 H BAs and DMBAs. (author)

  20. Effect of light on 2H/1H fractionation in lipids from continuous cultures of the diatom Thalassiosira pseudonana

    Science.gov (United States)

    Sachs, Julian P.; Maloney, Ashley E.; Gregersen, Joshua

    2017-07-01

    Continuous cultures of the marine diatom Thalassiosira pseudonana were grown at irradiances between 6 and 47 μmol m-2 s-1 in order to evaluate the effect of light on hydrogen isotope fractionation in lipids. δ2H values increased with irradiance in phytol by 1.1‰ (μmol m-2 s-1)-1 and by 0.3‰ (μmol m-2 s-1)-1 in the C14:0 fatty acid, but decreased by 0.8‰ (μmol m-2 s-1)-1 in the sterol 24-methyl-cholesta-5,24(28)-dien-3β-ol (C28Δ5,24(28)). The anticorrelation between δ2H values in C28Δ5,24(28) and irradiance is attributed to enhanced sterol precursor synthesis via the plastidic methylerythritol phosphate (MEP) pathway at high irradiance, relative to the cytosolic mevalonic acid (MVA) pathway, and the supposition that MEP precursors are 2H-depleted compared to MVA precursors because they incorporate a greater proportion of hydrogen from photosynthetically produced NADPH. Increasing δ2H values of phytol and C14:0 with irradiance is attributed to a greater proportion of pyruvate, the last common precursor to both lipids, being sourced from glycolysis in the mitochondria and cytosol, where enhanced incorporation of metabolic NADPH and further hydrogen exchange with cell water can enrich pyruvate with 2H relative to pyruvate from the chloroplast. Irrespective of the biosynthetic mechanisms responsible for the 2H/1H fractionation response to light, the high sensitivity of lipid δ2H values in T. pseudonana continuous cultures would result in -30‰ to +40‰ variations in δ2H over a 40 μmol m-2 s-1 range in sub-saturating irradiance if expressed in the environment, depending on the lipid.

  1. Second-meal effects of pulses on blood glucose and subjective appetite following a standardized meal 2 h later.

    Science.gov (United States)

    Mollard, Rebecca C; Wong, Christina L; Luhovyy, Bohdan L; Cho, France; Anderson, G Harvey

    2014-07-01

    This study investigated whether pulses (chickpeas, yellow peas, navy beans, lentils) have an effect on blood glucose (BG) and appetite following a fixed-size meal 2 h later. Over the following 2 h, all pulses lowered BG area under the curve (AUC) and lentils reduced appetite AUC compared with white bread (p AUC was lower after lentils compared with white bread (p < 0.05).

  2. Heat-equilibrium low-temperature plasma decay in synthesis of ammonia via transient components N2H6

    International Nuclear Information System (INIS)

    Cao Guobin; Song Youqun; Chen Qing; Zhou Qiulan; Cao Yun; Wang Chunhe

    2001-01-01

    The author introduced a new method of heat-equilibrium low-temperature plasma in ammonia synthesis and a technique of continuous real-time inlet sampling mass-spectrometry to detect the reaction channel and step of the decay of transient component N 2 H 6 into ammonia. The experimental results indicated that in the process of ammonia synthesis by discharge of N 2 and H 2 mixture, the transient component N 2 H 6 is a necessary step

  3. Energy costs of surgery as measured by the doubly labeled water (2H218O) method

    International Nuclear Information System (INIS)

    Novick, W.M.; Nusbaum, M.; Stein, T.P.

    1988-01-01

    Energy expenditure before and after surgery was determined in seven patients by the doubly labeled water ( 2 H 2 18 O) method (DLW). The values were compared with values obtained by respiratory gas exchange by means of a metabolic measuring cart (MMC). Patients were maintained on total parenteral nutrition before and after trauma. The principal finding was an increase in the rate of CO 2 production of 11.9 +/- 5.0% after surgery. This corresponds to a 267 +/- increase in energy expenditure (p less than 0.05). No trauma-associated change in energy expenditure was found with the MMC. The correlation of preoperative values from MMC and DLW was not statistically significant (r = 0.25), nor was the correlation of MMC and the Harris-Benedict equation, but the correlation of DLW with Harris-Benedict equation was statistically significant (r = 0.73, p less than 0.05). We suggest that the discrepancy is because the DLW method measures the cumulative energy expenditure over a period, whereas the MMC gives a spot measurement

  4. Sustainable solar energy capability studies by using S2H model in treating groundwater supply

    Science.gov (United States)

    Musa, S.; Anuar, M. F.; Shahabuddin, M. M.; Ridzuan, M. B.; Radin Mohamed, R. M. S.; Madun, M. A.

    2018-04-01

    Groundwater extracted in Research Centre for Soft Soil Malaysia (RECESS) contains a number of pollutants that exceed the safe level for consumption. A Solar-Hydro (S2H) model which is a practical prototype has been introduced to treat the groundwater sustainably by solar energy process (evaporation method). Selected parameters was tested which are sulphate, nitrate, chloride, fluoride, pH and dissolved oxygen. The water quality result shows that all parameters have achieved 100% of the drinking water quality standard issued by the Ministry of Health Malaysia. Evaporation method was proven that this solar energy can be applied in sustainably treating groundwater quality with up to 90% effectiveness. On the other hand, the quantitative analysis has shown that the production of clean water is below than 2% according to time constraints and design factors. Thus, this study can be generate clean and fresh water from groundwater by using a simplified model and it has huge potential to be implemented by the local communities with a larger scale and affordable design.

  5. Amine–mixed oxide hybrid materials for carbon dioxide adsorption from CO2/H2 mixture

    Science.gov (United States)

    Ravi, Navin; Aishah Anuar, Siti; Yusuf, Nur Yusra Mt; Isahak, Wan Nor Roslam Wan; Shahbudin Masdar, Mohd

    2018-05-01

    Bio-hydrogen mainly contains hydrogen and high level of carbon dioxide (CO2). High concentration of CO2 lead to a limitation especially in fuel cell application. In this study, the amine-mixed oxide hybrid materials for CO2 separation from bio-hydrogen model (50% CO2:50% H2) have been studied. Fourier-transform infrared spectroscopy (FTIR) and x-ray diffraction (XRD) characterizations showed that the amine–mixed oxide hybrid materials successfully adsorbed CO2 physically with no chemical adsorption evidence. The dry gas of CO2/H2 mixture adsorbed physically on amine–CuO–MgO hybrid material. No carbonates were detected after several times of adsorption, which indicated the good recyclability of adsorbents. The adsorbent system of diethanolamine (DEA)/15% CuO–75% MgO showed the highest CO2 adsorption capacity of 21.2 wt% due to the presence of polar substance on MgO surface, which can adsorb CO2 at ambient condition. The alcohol group of DEA can enhance the CO2 solubility on the adsorbent surface. In the 20% CuO–50% MgO adsorbent system, DEA as amine type showed a high CO2 adsorption of 19.4 wt%. The 10% amine loading system showed that the DEA adsorption system provided high CO2 adsorption. The BET analysis confirmed that a high amine loading contributed to the decrease in CO2 adsorption due to the low surface area of the adsorbent system.

  6. Functional analysis of a novel KRAB/C2H2 zinc finger protein Mipu1

    International Nuclear Information System (INIS)

    Jiang, Lei; Tang, Daolin; Wang, Kangkai; Zhang, Huali; Yuan, Can; Duan, Dayue; Xiao, Xianzhong

    2007-01-01

    A novel rat gene, Mipu1, encodes a 608 amino acid protein with an amino-terminal KRAB domain and 14 carboxyl-terminal C 2 H 2 zinc finger motifs. Mipu1 is localized to the nucleus through its KRAB domain or the linker adjacent to its zinc finger region. Using the GST-Mipu1 bound to glutathione-Sepharose beads, a consensus putative DNA binding site (5'-TGTCTTATCGAA-3') was extracted from a random oligonucleotide library. EMSA and target detection assay showed that the probe containing the putative site can bind to purified GST-Mipu1 fusion protein. The oligonucleotide containing the putative site was inserted into the pGL3-promotor vector to produce a reporter construct. The expression of reporter gene was repressed by overexpression of Mipu1 in a dose-dependent manner. Mutation analysis of the consensus sequence indicated that the repression mediated by Mipu1 is sequence-dependent. These results suggest that Mipu1 is a nuclear protein, which functions as a transcriptional repressor

  7. Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

    Science.gov (United States)

    Bhamu, K. C.

    2018-05-01

    Density functional theory and quasi-harmonic Debye model has been used to study the thermodynamic properties of 2H-CuInO2. At the optimized structural parameters, pressure (0 to 80 GPa) dependent variation in the various thermodynamic properties, i.e. unit cell volume (V), bulk modulus (B), specific heat (Cv), Debye temperature (θD), Grüneisen parameter (γ) and thermal expansion coefficient (α) are calculated for various temperature values. The results predict that the pressure has significant effect on unit cell volume and bulk modulus while the temperature shows negligible effect on both parameters. With increasing temperature thermal expansion coefficient increase while with increasing pressure it decreases. The specific heat remains close to zero for ambient pressure and temperature values and it increases with increasing temperature. It is observed that the pressure has high impact on Debye temperature and Grüneisen parameter instead of temperature. Debye temperature and Grüneisen parameter both remains almost constant for the temperature range (0-300K) while Grüneisen parameter decrease with increasing pressure at constant temperature and Debye temperature increases rapidly with increasing pressure. An increase in Debye temperature with respect to pressure shows that the thermal vibration frequency changes rapidly.

  8. Applications of stable isotopes of 2H, 13C and 15N to clinical problems

    International Nuclear Information System (INIS)

    Klein, P.D.; Szczepanik, P.A.; Hachey, D.L.

    1974-01-01

    The function of the Argonne Program is to provide synthetic, analytical instrumental capability in a core facility for the clinical investigator who needs to use 2 H, 13 C, or 15 N labelled compounds for metabolic or clinical research on pregnant women, newborn infants, young children, or for mass screening. To carry out such application development, there were six stages which were recurrent steps in every application. Five fundamental strategies should be adopted to establish the use of stable isotopes in clinical work. The instrument required for measurements was a combined gas chromatograph-mass spectrometer, and its use was schematically illustrated. Some of the successful experiences with compounds labelled by stable isotopes, such as deuterium labelled chenodeoxycholic acid, and respective 13 C and 15 N-labelled glycine were described. Deutrium labelled bile acid enabled easy and safe determination of the size of the bile acid pool and the replacement rate, providing clearer diagnoses for cholestatic liver disease and gallstones. 13 C and 15 N labelled compounds were used in clinical studies, of children with genetic disorders of amino acid metabolism, i.e., non ketotic hyperflycinemia, B 12 -responsive methyl malonic acidemia, and Lesch-Nyhan syndrome. 15 N-labelled glycine was also studied in a child with Lesch-Nyhan syndrome. (Mukohata, S.)

  9. Emission of Lyman α radiation in H2 + H*(2s) collisions at thermal energies

    International Nuclear Information System (INIS)

    Stern, B.

    1991-01-01

    A previously-published study of the thermal-energy collision between H 2 and metastable H*(2s), which could lead to the emission of Lyman α radiation, is reconsidered to take into account possible polarization effects. The total was function of the system is expanded in terms of the molecular states of the intermediate complex H 2 * , which constitute the minimal basis of the four adiabatic states dissociating into H 2 + H*(n=2) where they are normally degenerate in energy. The results of the calculation show the existence, between three of those states, of average values of the separation distance R (R ≅ 10 atomic units) of long range (ΔR ≅ 2 au) electronic interactions which depend on the geometric form of the H 2 * molecule. From the molecular data the hypothesis of no longer considering H 2 with H*(2s) as a rigid rotator is postulated and justified, after a purely quantum mechanical treatment of the radial equations. The mean ratio of the (oscillating) polarization angular differential cross sections tot he elastic ones is found important (> ∼ 1/10). The inelastic phenomena are anticipated to be more marked in the ortho than in the para hydrogen at a low collision energy (75 meV). (15 refs., 2 tabs., 9 figs.)

  10. Quasi-free scattering in the 2H(α,αn)1H reaction

    International Nuclear Information System (INIS)

    Kornilov, V.A.; Sokolov, M.V.; Terenetskij, K.O.

    1977-01-01

    The applicability of the Roggers-Sailor (RS) attenuation model to a description of a quasi-free αn scattering in the 2 H (α, αn) 1 H reaction is discussed. The two-dimensional α n coincidence energy spectra were measured in complanar geometry at incident alpha-particle energy of 27.2 MeV. Measured absolute cross sections of deuteron disitegration by alpha-particles in the kinematic region of quasi-free αn scattering are presented. The calculations according to the RS model and those according to the plane-wave momentum approximation (PWMA) are compared with the experimental results. The PWMA calculations are not consistent with the experiment. The RS model calculations are in a satisfactory agreement with the experimental data. It is concluded that the multiple scattering effects in the quasi-free scattering accompanying the deuteron disintegration by alpha particles at 27.2 MeV are important and can be qualitatively reproduced by the RS model. The disintegration of deuteron by a proton is better described by this model than disintegration by an alpha particle

  11. Synthesis and characterization of visible-active molybdenum disulfide (2H-MoS2) nanospheres

    International Nuclear Information System (INIS)

    Cheah, A. J.; Chiu, W. S.; Khiew, P. S.; Radiman, S.; Hamid, M. A. A.

    2015-01-01

    In current study, a novel 2H-MoS 2 nanospheres were successfully synthesized and underwent structural- as well as optical-property characterizations. The MoS 2 were prepared by one pot hydrothermal approach through adopting L-cysteine as environmentally-benignchalcogenide precursor. TEM image shows that the as-synthesized MoS 2 appear to be spherical in shape with size distribution in the range of 120 nm – 180 nm. HRTEM lattice-fringes imaging further elucidate that the interlayer spacing at the edges is equal to be 0.62 nm that correspond to (002) plane stacking. Also, the HRTEM image clearly-illustrate that the internal microstructure of MoS 2 composed of randomly-arrayed alternating layers, which render the postulation that the formation of nanosphere is driven by self-assembly of individual layers into globular morphology. XRD diffractogram that appear to be broad and unresolved reveal the partially crystalline nature of the sample. Optical-absorption spectra depicts the sample is visible active with featureless absorption, which can attribute to indirect transition of the excitions generated. By using Tauc plot, the bandgap energy is determined to be 1.75 eV, which reflect the nanospheres are indeed visible-active nanostructures

  12. High resolution electron microscopy of the triply incommensurate phase of 2H-TaSe2

    Science.gov (United States)

    Onozuka, Takashi; Otsuka, Nobuo; Sato, Hiroshi

    1986-09-01

    The triply incommensurate phase of 2H-TaSe2 obtained by cooling from the normal phase was investigated by transmission electron microscopy between 87 and 113 K with the resolution of 3 Å, one order of magnitude better than earlier experiments. Moirélike patterns observed in this phase were confirmed to be interference fringes due to the first- and second-order diffraction beams (with small separation and possibly with higher-order diffraction beams) from the incommensurate structure and were not due to the dark-field diffraction contrast of domains of the commensurate structure as interpreted earlier. Lattice fringes (~9 Å) of this modulated phase do not show any discontinuity across the boundaries of regions of different contrasts of the moirélike fringes which is expected from domain boundaries. Instead, a periodic change in the spacing of the lattice fringes (phase-slip region) expected from the superposition of split superlattice spots in forming the lattice image is observed. This is what is believed to be the first direct observation of the existence of the phase-slip region which is also expected from the discommensuration theory. A series of observations presented here thus shows that the triply incommensurate phase is intrinsically incommensurate and suggests the need for a modification of interpretations of this phase in terms of the double honeycomb discommensuration model.

  13. Supramolecular order and structural dynamics: A STM study of 2H-tetraphenylporphycene on Cu(111)

    Energy Technology Data Exchange (ETDEWEB)

    Stark, Michael; Träg, Johannes; Ditze, Stefanie; Steinrück, Hans-Peter; Marbach, Hubertus, E-mail: hubertus.marbach@fau.de [Lehrstuhl für Physikalische Chemie II, Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Interdisciplinary Center for Molecular Materials (ICMM), Universität Erlangen-Nürnberg, Henkestr. 42, 91054 Erlangen (Germany); Brenner, Wolfgang; Jux, Norbert [Lehrstuhl für Organische Chemie II, Universität Erlangen-Nürnberg, Henkestr. 42, 91054 Erlangen (Germany)

    2015-03-14

    The adsorption of 2H-tetraphenylporphycene (2HTPPc) on Cu(111) was investigated by scanning tunneling microscopy (STM). At medium coverages, supramolecular ordered islands are observed. The individual 2HTPPc molecules appear as two pairs of intense protrusions which are separated by an elongated depression. In the islands, the molecules are organized in rows oriented along one of the close packed Cu(111) substrate rows; the structure is stabilized by T-type interactions of the phenyl substituents of neighboring molecules. Two types of rows are observed, namely, highly ordered rows in which all molecules exhibit the same orientation, and less ordered rows in which the molecules exhibit two perpendicular orientations. Altogether, three different azimuthal orientations of 2HTPPc are observed within one domain, all of them rotated by 15° ± 1° relative to one closed packed Cu direction. The highly ordered rows are always separated by either one or two less ordered rows, with the latter structure being the thermodynamically more stable one. The situation in the islands is highly dynamic, such that molecules in the less ordered rows occasionally change orientation, also complete highly ordered rows can move. The supramolecular order and structural dynamics are discussed on the basis of the specific molecule-substrate and molecule-molecule interactions.

  14. ExoMol molecular line lists - XXVII: spectra of C2H4

    Science.gov (United States)

    Mant, Barry P.; Yachmenev, Andrey; Yurchenko, Jonathan Tennyson Sergei N.

    2018-05-01

    A new line list for ethylene, 12C21H4 is presented. The line list is based on high level ab initiopotential energy and dipole moment surfaces. The potential energy surface is refined by fitting to experimental energies. The line list covers the range up to 7000 cm-1(1.43 μm) with all ro-vibrational transitions (50 billion) with the lower state below 5000 cm-1included and thus should be applicable for temperatures up to 700 K. A technique for computing molecular opacities from vibrational band intensities is proposed and used to provide temperature dependent cross sections of ethylene for shorter wavelength and higher temperatures. When combined with realistic band profiles (such as the proposed three-band model), the vibrational intensity technique offers a cheap but reasonably accurate alternative to the full ro-vibrational calculations at high temperatures and should be reliable for representing molecular opacities. The C2H4 line list, which is called MaYTY, is rmade available in electronic form from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) databases.

  15. Transport coefficients for carbon, hydrogen, and the organic mixture C2H3

    International Nuclear Information System (INIS)

    Rinker, G.

    1986-02-01

    Electrical and thermal transport coefficients are calculated for amorphous elemental carbon and hydrogen, using the best available systematic theoretical methods. The density range considered is 10 -3 g/cm 3 less than or equal to rho less than or equal to 10 6 g/cm 3 for carbon, and 10 -4 g/cm 3 less than or equal to rho less than or equal to 10 5 g/cm 3 for hydrogen. The temperature range considered is 10 -2 eV less than or equal to kT less than or equal to 10 4 eV. Calculational methods include relativistic partial-wave analysis of the extended Ziman theory, and nonrelativistic plane-wave analysis (Born approximation) of the original Ziman theory. Physical models include relativistic Dirac-Fock-Slater and nonrelativistic Thomas-Fermi-Dirac electron-ion potentials, and one-component-plasma ion-ion structure factors. A mixing algorithm is used to obtain approximate transport coefficients for the atomic ratio C 2 H 3 . 10 refs., 31 figs

  16. Gas-phase nitrosation of ethylene and related events in the C2H4NO+ landscape.

    Science.gov (United States)

    Gerbaux, Pascal; Dechamps, Noemie; Flammang, Robert; Nam, Pham Cam; Nguyen, Minh Tho; Djazi, Fayçal; Berruyer, Florence; Bouchoux, Guy

    2008-06-19

    The C2H4NO(+) system has been examined by means of quantum chemical calculations using the G2 and G3B3 approaches and tandem mass spectrometry experiments. Theoretical investigation of the C2H4NO(+) potential-energy surface includes 19 stable C2H4NO(+) structures and a large set of their possible interconnections. These computations provide insights for the understanding of the (i) addition of the nitrosonium cation NO(+) to the ethylene molecule, (ii) skeletal rearrangements evidenced in previous experimental studies on comparable systems, and (iii) experimental identification of new C2H4NO(+) structures. It is predicted from computation that gas-phase nitrosation of ethylene may produce C2H4(*)NO(+) adducts, the most stable structure of which is a pi-complex, 1, stabilized by ca. 65 kJ/mol with respect to its separated components. This complex was produced in the gas phase by a transnitrosation process involving as reactant a complex between water and NO(+) (H2O.NO(+)) and the ethylene molecule and fully characterized by collisional experiments. Among the other C 2H 4NO (+) structures predicted by theory to be protected against dissociation or isomerization by significant energy barriers, five were also experimentally identified. These finding include structures CH3CHNO(+) (5), CH 3CNOH (+) ( 8), CH3NHCO(+) (18), CH3NCOH(+) (19), and an ion/neutral complex CH2O...HCNH(+) (12).

  17. Synthesis of 4-Triazolylamino- and 4-Benzothiazolylamino-3-nitro-2H-[1]-Benzopyran-2-ones and their Antimicrobial Activity

    Directory of Open Access Journals (Sweden)

    Ramiz Hoti

    2014-10-01

    Full Text Available Novel substituted benzopyran-2-one derivatives were synthesized by catalytic condensation reactions under reflux conditions. 4-(1,2,4-Triazolyl-3-amino-3-nitro-2H-[1]-benzopyran-2-ones 4(a-b were synthesized by condensation of 4-chloro-3-nitro-2H-[1]-benzopyran-2-one (2 and corresponding 3-aminotriazoles 3(a-b. 4-(4’-methoxy-2-benzothiazolylamino-3-nitro-2H-[1]-benzopyran-2-one (4c, 4-(6’-nitro-2-benzothiazolylamino-3-nitro-2H-[1]-benzopyiran-2-one (4d and 4-(6’-fluoro-2-benzothiazolylamino-3-nitro-2H-[1]-benzopyran-2-one (4e were synthesized by condensation of 4-chloro-3-nitro-2H-[1]-benzopyran-2-one (2 and corresponding 2-aminobenzothiazole 3(c-e under reflux reaction conditions. Further, alkali hydrolysis of 4(a-e afforded the 2-hydroxy-ω-nitroacetophenone (5. Antimicrobial activity of products 4(a-e against S. aurous, E. coli and Klebsiella were investigated measuring of inhibition zones around the discs which are marked with DMF, concentration 2 mg/mL, 4 mg/mL and 6 mg/mL solutions. Compounds 4c, 4e and 4d were more active against S. aureus. Emphatic activity against E. coli exhibited compounds 4b and 4e, whereas 4c and 4d were more active against Klebsiella.

  18. Linking hydrogen (δ2H isotopes in feathers and precipitation: sources of variance and consequences for assignment to isoscapes.

    Directory of Open Access Journals (Sweden)

    Keith A Hobson

    Full Text Available Tracking small migrant organisms worldwide has been hampered by technological and recovery limitations and sampling bias inherent in exogenous markers. Naturally occurring stable isotopes of H (δ(2H in feathers provide an alternative intrinsic marker of animal origin due to the predictable spatial linkage to underlying hydrologically driven flow of H isotopes into foodwebs. This approach can assess the likelihood that a migrant animal originated from a given location(s within a continent but requires a robust algorithm linking H isotopes in tissues of interest to an appropriate hydrological isotopic spatio-temporal pattern, such as weighted-annual rainfall. However, a number of factors contribute to or alter expected isotopic patterns in animals. We present results of an extensive investigation into taxonomic and environmental factors influencing feather δ(2H patterns across North America.Stable isotope data were measured from 544 feathers from 40 species and 140 known locations. For δ(2H, the most parsimonious model explaining 83% of the isotopic variance was found with amount-weighted growing-season precipitation δ(2H, foraging substrate and migratory strategy.This extensive H isotopic analysis of known-origin feathers of songbirds in North America and elsewhere reconfirmed the strong coupling between tissue δ(2H and global hydrologic δ(2H patterns, and accounting for variance associated with foraging substrate and migratory strategy, can be used in conservation and research for the purpose of assigning birds and other species to their approximate origin.

  19. DNA methylation of the IGF2/H19 imprinting control region and adiposity distribution in young adults

    Directory of Open Access Journals (Sweden)

    Huang Rae-Chi

    2012-11-01

    Full Text Available Abstract Background The insulin-like growth factor 2 (IGF2 and H19 imprinted genes control growth and body composition. Adverse in-utero environments have been associated with obesity-related diseases and linked with altered DNA methylation at the IGF2/H19 locus. Postnatally, methylation at the IGF2/H19 imprinting control region (ICR has been linked with cerebellum weight. We aimed to investigate whether decreased IGF2/H19 ICR methylation is associated with decreased birth and childhood anthropometry and increased contemporaneous adiposity. DNA methylation in peripheral blood (n = 315 at 17 years old was measured at 12 cytosine-phosphate-guanine sites (CpGs, analysed as Sequenom MassARRAY EpiTYPER units within the IGF2/H19 ICR. Birth size, childhood head circumference (HC at six time-points and anthropometry at age 17 years were measured. DNA methylation was investigated for its association with anthropometry using linear regression. Results The principal component of IGF2/H19 ICR DNA methylation (representing mean methylation across all CpG units positively correlated with skin fold thickness (at four CpG units (P-values between 0.04 to 0.001 and subcutaneous adiposity (P = 0.023 at age 17, but not with weight, height, BMI, waist circumference or visceral adiposity. IGF2/H19 methylation did not associate with birth weight, length or HC, but CpG unit 13 to 14 methylation was negatively associated with HC between 1 and 10 years. β-coefficients of four out of five remaining CpG units also estimated lower methylation with increasing childhood HC. Conclusions As greater IGF2/H19 methylation was associated with greater subcutaneous fat measures, but not overall, visceral or central adiposity, we hypothesize that obesogenic pressures in youth result in excess fat being preferentially stored in peripheral fat depots via the IGF2/H19 domain. Secondly, as IGF2/H19 methylation was not associated with birth size but negatively with early childhood HC, we

  20. Numerical modeling of soot formation in a turbulent C2H4/air diffusion flame

    Directory of Open Access Journals (Sweden)

    Manedhar Reddy Busupally

    2016-06-01

    Full Text Available Soot formation in a lifted C2H4-Air turbulent diffusion flame is studied using two different paths for soot nucleation and oxidation; by a 2D axisymmetric RANS simulation using ANSYS FLUENT 15.0. The turbulence-chemistry interactions are modeled using two different approaches: steady laminar flamelet approach and flamelet-generated manifold. Chemical mechanism is represented by POLIMI to study the effect of species concentration on soot formation. P1 approximation is employed to approximate the radiative transfer equation into truncated series expansion in spherical harmonics while the weighted sum of gray gases is invoked to model the absorption coefficient while the soot model accounts for nucleation, coagulation, surface growth, and oxidation. The first route for nucleation considers acetylene concentration as a linear function of soot nucleation rate, whereas the second route considers two and three ring aromatic species as function of nucleation rate. Equilibrium-based and instantaneous approach has been used to estimate the OH concentration for soot oxidation. Lee and Fenimore-Jones soot oxidation models are studied to shed light on the effect of OH on soot oxidation. Moreover, the soot-radiation interactions are also included in terms of absorption coefficient of soot. Furthermore, the soot-turbulence interactions have been invoked using a temperature/mixture fraction-based single variable PDF. Both the turbulence-chemistry interaction models are able to accurately predict the flame liftoff height, and for accurate prediction of flame length, radiative heat loss should be accounted in an accurate way. The soot-turbulence interactions are found sensitive to the PDF used in present study.

  1. Water interactions with varying molecular states of bovine casein: 2H NMR relaxation studies

    International Nuclear Information System (INIS)

    Kumosinski, T.F.; Pessen, H.; Prestrelski, S.J.; Farrell, H.M. Jr.

    1987-01-01

    The caseins occur in milk as spherical colloidal complexes of protein and salts with an average diameter of 1200 A, the casein micelles. Removal of Ca2+ is thought to result in their dissociation into smaller protein complexes stabilized by hydrophobic interactions and called submicelles. Whether these submicelles actually occur within the micelles as discrete particles interconnected by calcium phosphate salt bridges has been the subject of much controversy. A variety of physical measurements have shown that casein micelles contain an inordinately high amount of trapped water (2 to 7 g H 2 O/g protein). With this in mind it was of interest to determine if NMR relaxation measurements could detect the presence of this trapped water within the micelles, and to evaluate whether it is a continuum with picosecond correlation times or is associated in part with discrete submicellar structures with nanosecond motions. For this purpose the variations in 2 H NMR longitudinal and transverse relaxation rates of water with protein concentration were determined for bovine casein at various temperatures, under both submicellar and micellar conditions. D 2 O was used instead of H 2 O to eliminate cross-relaxation effects. From the protein concentration dependence of the relaxation rates, the second virial coefficient of the protein was obtained by nonlinear regression analysis. Using either an isotropic tumbling or an intermediate asymmetry model, degrees of hydration, v, and correlation times, tau c, were calculated for the caseins; from the latter parameter the Stokes radius, r, was obtained. Next, estimates of molecular weights were obtained from r and the partial specific volume. Values were in the range of those published from other methodologies for the submicelles

  2. 2H isotope effect on 13C chemical shifts of Nitro-Benzo-9-Crown-3

    International Nuclear Information System (INIS)

    Moghimi, A.; Rastegar, M.; Ghandi, M.; Bijanzadeh, H. R.

    2002-01-01

    Deuterium substitution on two ortho-substituted-OCH 2 fragments in Nitro-Benzo-9 Crown-3 induces low frequency shifts, positive m ''nΔC j, in all 13 C NMR resonances which is an indication of the increased shielding in this crown ether. The magnitude of these shifts vary from 15 ΔC 7=716 to 54 ΔC 3=15 ppb for C 7 and C 3 carbons directly attached to 2 H, respectively. The influences of concentration and solvent, CDCl 3 CD 3 COCD 3 , and C 6 D 6 , on mn ΔC j values were investigated. The mn ΔC j values depended more on the nature of the solvent than on the concentration. The order of induced isotope shifts is 15 Δ, 51 Δ > 24 Δ, 42 Δ> 34 Δ, 43 Δ > 56 Δ, 65 Δ> 45 Δ, 54 Δ. The isotope shifts observed are suggested to be a sum of contributions from low frequency shift due to inductive-type and negative hyperconjugation perturbations. The C-D bond, as a poorer electron acceptor than a C-H bond induced less positive charge on directly attached oxygens O 1 and O 2. This, in turn, causes shielding of C 1 and C 2 in C1O1CD 2 and C 2 0 2 CD 2 fragments. The difference in 34 ΔC 1 and 43 ΔC 2 values is attributed to the conformational dependence of the negative hyperconjugation. The C 1 and C 2, are in fact, not equally affected by the two CD 2 groups by negative hyperconjugation because of the existence of NO 2 group attached to the benzene ring

  3. Viscosity of HI-I2-H2O solution at atmospheric pressure

    International Nuclear Information System (INIS)

    Chen, Songzhe; Zhang, Ping; Wang, Laijun; Xu, Jingming; Gao, Mengxue

    2014-01-01

    Iodine-Sulfur thermochemical cycle (IS-cycle) is one of the most promising massive hydrogen production methods. Basic properties data of the HI-I 2 -H 2 O solution involved in the HI decomposition section of IS-cycle are found to be very important. HI, I 2 , and H 2 O make up a highly non-ideal solution system. Viscosity and its variation with the composition/temperature are very essential for the flowsheet work and HI-H 2 O-I 2 solution’s fluid simulation, especially in the distillation and electro-electrodialysis processes. In this paper, viscosity values of HI-H 2 O-I 2 solutions were measured at atmospheric pressure and varying temperatures (from 20 to 125 ºC). As for the composition, the HI/H2O molar ratio of the samples ranged from 1:5.36 to 1:12.00, while the HI/I 2 molar ratio from 1.0 to 1.4.0. Both temperature and composition have dramatic influence on the viscosity. Increasing temperature or H 2 O/HI molar ratio will lead to the reduction of viscosity; while increasing of I 2 /HI molar ratio results in the increase of viscosity. It was also found that I 2 content has a larger and more complex influence on the viscosity of the HI-H 2 O-I 2 solution than H 2 O content does, especially at low temperature (<50 °C). (author)

  4. Electroproduction of charged pions from 1H, 2H, 40Ca and 208Pb

    International Nuclear Information System (INIS)

    Badalyan, N.N.; Badalyan, R.G.; Chubaryan, M.Ya.

    1994-01-01

    In deep inelastic scattering at squared four- momentum transfers Q 2 >> m c 2 , where the mass m Q of the additive quark is m c ≅ m Q ∼ 0,3 GeV, the virtual photon can transfer its energy to the quark during a time interval τ P ≅ ν/Q 2 . With respect to perturbative QCD, the cross section for this process is ∼ 1/Q 2 ; moreover, during the time interval τ F ≅ ν/m c 2 >> ν P , the point-like configuration must transform into a normal-sized hadron. Between the time interval τ P F , this point-like quark or quark-gluon configuration can interact with nuclear matter with only small cross section. Such a delayed hadronization mechanism will increase the yield of hadrons (in particular, π + -mesons) relative to the case when hadron production can take place at the virtual-photon quark interaction point. This hadronization process can be studied at energies available after the first energy upgrade at CEBAF; namely, at a beam energy of 6.00 GeV. We propose to measure in Hall A the inclusive electroproduction of π ± -mesons on 1 H and π + -mesons on 2 H, 40 Ca and 208 Pb utilizing the (e, e'π ± ) reaction for 1.0 ≤ Q 2 (GeV/c) 2 ≤2.5, at an invariant energy W > 1.92 GeV and at x B = 0.3. From a Q 2 -dependent analysis of the nuclear matter transparency, we can extract information about the space-time scale for the mechanism of quark hadronization. 65 refs., 21 figs., 6 tabs

  5. Photodissociation dynamics of the simplest alkyl peroxy radicals, CH3OO and C2H5OO, at 248 nm

    Science.gov (United States)

    Sullivan, Erin N.; Nichols, Bethan; Neumark, Daniel M.

    2018-01-01

    The photodissociation dynamics of the simplest alkyl peroxy radicals, methyl peroxy (CH3OO) and ethyl peroxy (C2H5OO), are investigated using fast beam photofragment translational spectroscopy. A fast beam of CH3OO- or C2H5OO- anions is photodetached to generate neutral radicals that are subsequently dissociated using 248 nm photons. The coincident detection of the photofragment positions and arrival times allows for the determination of mass, translational energy, and angular distributions for both two-body and three-body dissociation events. CH3OO exhibits repulsive O loss resulting in the formation of O(1D) + CH3O with high translational energy release. Minor two-body channels leading to OH + CH2O and CH3O + O(3P) formation are also detected. In addition, small amounts of H + O(3P) + CH2O are observed and attributed to O loss followed by CH3O dissociation. C2H5OO exhibits more complex dissociation dynamics, in which O loss and OH loss occur in roughly equivalent amounts with O(1D) formed as the dominant O atom electronic state via dissociation on a repulsive surface. Minor two-body channels leading to the formation of O2 + C2H5 and HO2 + C2H4 are also observed and attributed to a ground state dissociation pathway following internal conversion. Additionally, C2H5OO dissociation yields a three-body product channel, CH3 + O(3P) + CH2O, for which the proposed mechanism is repulsive O loss followed by the dissociation of C2H5O over a barrier. These results are compared to a recent study of tert-butyl peroxy (t-BuOO) in which 248 nm excitation results in three-body dissociation and ground state two-body dissociation but no O(1D) production.

  6. Repeated Short-term (2h×14d) Emotional Stress Induces Lasting Depression-like Behavior in Mice.

    Science.gov (United States)

    Kim, Kyoung-Shim; Kwon, Hye-Joo; Baek, In-Sun; Han, Pyung-Lim

    2012-03-01

    Chronic behavioral stress is a risk factor for depression. To understand chronic stress effects and the mechanism underlying stress-induced emotional changes, various animals model have been developed. We recently reported that mice treated with restraints for 2 h daily for 14 consecutive days (2h-14d or 2h×14d) show lasting depression-like behavior. Restraint provokes emotional stress in the body, but the nature of stress induced by restraints is presumably more complex than emotional stress. So a question remains unsolved whether a similar procedure with "emotional" stress is sufficient to cause depression-like behavior. To address this, we examined whether "emotional" constraints in mice treated for 2h×14d by enforcing them to individually stand on a small stepping platform placed in a water bucket with a quarter full of water, and the stress evoked by this procedure was termed "water-bucket stress". The water-bucket stress activated the hypothalamus-pituitary-adrenal gland (HPA) system in a manner similar to restraint as evidenced by elevation of serum glucocorticoids. After the 2h×14d water-bucket stress, mice showed behavioral changes that were attributed to depression-like behavior, which was stably detected >3 weeks after last water-bucket stress endorsement. Administration of the anti-depressant, imipramine, for 20 days from time after the last emotional constraint completely reversed the stress-induced depression-like behavior. These results suggest that emotional stress evokes for 2h×14d in mice stably induces depression-like behavior in mice, as does the 2h×14d restraint.

  7. Using block diagonalization to determine dissociating autoionizing states: Application to N2H, and the outlook for SH

    Directory of Open Access Journals (Sweden)

    Kashinski D.O.

    2015-01-01

    Full Text Available We describe our implementation of the block diagonalization method for calculating the potential surfaces necessary to treat dissociative recombination (DR of electrons with N2H+. Using the methodology we have developed over the past few years, we performed multi-reference, configuration interaction calculations for N2H+ and N2H with a large active space using the GAMESS electronic structure code. We treated both linear and bent geometries of the molecules, with N2 fixed at its equilibrium separation. Because of the strong Rydberg-valence coupling in N2H, it is essential to isolate the appropriate dissociating, autoionizing states. Our procedure requires only modest additional effort beyond the standard methodology. The results indicate that the crossing between the dissociating neutral curve and the initial ion potential is not favorably located for DR, even if the molecule bends. The present calculations thereby confirm our earlier results for linear N2H and reinforce the conclusion that the direct mechanism for DR is likely to be inefficient. We also describe interesting features of our preliminary calculations on SH.

  8. Structural stability of coplanar 1T-2H superlattice MoS2 under high energy electron beam

    Science.gov (United States)

    Reshmi, S.; Akshaya, M. V.; Satpati, Biswarup; Basu, Palash Kumar; Bhattacharjee, K.

    2018-05-01

    Coplanar heterojunctions composed of van der Waals layered materials with different structural polymorphs have drawn immense interest recently due to low contact resistance and high carrier injection rate owing to low Schottky barrier height. Present research has largely focused on efficient exfoliation of these layered materials and their restacking to achieve better performances. We present here a microwave assisted easy, fast and efficient route to induce high concentration of metallic 1T phase in the original 2H matrix of exfoliated MoS2 layers and thus facilitating the formation of a 1T-2H coplanar superlattice phase. High resolution transmission electron microscopy (HRTEM) investigations reveal formation of highly crystalline 1T-2H hybridized structure with sharp interface and disclose the evidence of surface ripplocations within the same exfoliated layer of MoS2. In this work, the structural stability of 1T-2H superlattice phase during HRTEM measurements under an electron beam of energy 300 keV is reported. This structural stability could be either associated to the change in electronic configuration due to induction of the restacked hybridized phase with 1T- and 2H-regions or to the formation of the surface ripplocations. Surface ripplocations can act as an additional source of scattering centers to the electron beam and also it is possible that a pulse train of propagating ripplocations can sweep out the defects via interaction from specific areas of MoS2 sheets.

  9. HbA1c, fasting and 2 h plasma glucose in current, ex- and never-smokers

    DEFF Research Database (Denmark)

    Soulimane, Soraya; Simon, Dominique; Herman, William H

    2014-01-01

    AIMS/HYPOTHESIS: The relationships between smoking and glycaemic variables have not been well explored. We compared HbA1c, fasting plasma glucose (FPG) and 2 h plasma glucose (2H-PG) in current, ex- and never-smokers. METHODS: This meta-analysis used individual data from 16,886 men and 18,539 women......, there was no significant difference between current and never-smokers (-0.004 mmol/l [-0.03, 0.02]) but FPG was higher in ex-smokers (0.12 mmol/l [0.09, 0.14]). In comparison with never-smokers, 2H-PG was lower (-0.44 mmol/l [-0.52, -0.37]) in current smokers, with no difference for ex-smokers (0.02 mmol/l [-0.06, 0...... as screened by 2H-PG, in comparison with never-smokers. CONCLUSION/INTERPRETATION: Across this heterogeneous group of studies, current smokers had a higher HbA1c and lower 2H-PG than never-smokers. This will affect the chances of smokers being diagnosed with diabetes....

  10. Cascade alkylarylation of substituted N-allylbenzamides for the construction of dihydroisoquinolin-1(2H-ones and isoquinoline-1,3(2H,4H-diones

    Directory of Open Access Journals (Sweden)

    Ping Qian

    2016-02-01

    Full Text Available An oxidative reaction for the synthesis of 4-alkyl-substituted dihydroisoquinolin-1(2H-ones with N-allylbenzamide derivatives as starting materials has been developed. The radical alkylarylation reaction proceeds through a sequence of alkylation and intramolecular cyclization. The substituent on the C–C double bond was found to play a key role for the progress of the reaction to give the expected products with good chemical yields. Additionally, N-methacryloylbenzamides were also suitable substrates for the current reaction and provided the alkyl-substituted isoquinoline-1,3(2H,4H-diones in good yield.

  11. Antibacterial agent triclosan suppresses RBL-2H3 mast cell function

    International Nuclear Information System (INIS)

    Palmer, Rachel K.; Hutchinson, Lee M.; Burpee, Benjamin T.; Tupper, Emily J.; Pelletier, Jonathan H.; Kormendy, Zsolt; Hopke, Alex R.; Malay, Ethan T.; Evans, Brieana L.; Velez, Alejandro; Gosse, Julie A.

    2012-01-01

    Triclosan is a broad-spectrum antibacterial agent, which has been shown previously to alleviate human allergic skin disease. The purpose of this study was to investigate the hypothesis that the mechanism of this action of triclosan is, in part, due to effects on mast cell function. Mast cells play important roles in allergy, asthma, parasite defense, and carcinogenesis. In response to various stimuli, mast cells degranulate, releasing allergic mediators such as histamine. In order to investigate the potential anti-inflammatory effect of triclosan on mast cells, we monitored the level of degranulation in a mast cell model, rat basophilic leukemia cells, clone 2H3. Having functional homology to human mast cells, as well as a very well defined signaling pathway leading to degranulation, this cell line has been widely used to gain insight into mast-cell driven allergic disorders in humans. Using a fluorescent microplate assay, we determined that triclosan strongly dampened the release of granules from activated rat mast cells starting at 2 μM treatment, with dose-responsive suppression through 30 μM. These concentrations were found to be non-cytotoxic. The inhibition was found to persist when early signaling events (such as IgE receptor aggregation and tyrosine phosphorylation) were bypassed by using calcium ionophore stimulation, indicating that the target for triclosan in this pathway is likely downstream of the calcium signaling event. Triclosan also strongly suppressed F-actin remodeling and cell membrane ruffling, a physiological process that accompanies degranulation. Our finding that triclosan inhibits mast cell function may explain the clinical data mentioned above and supports the use of triclosan or a mechanistically similar compound as a topical treatment for allergic skin disease, such as eczema. -- Highlights: ►The effects of triclosan on mast cell function using a murine mast cell model. ►Triclosan strongly inhibits degranulation of mast cells.

  12. Antibacterial agent triclosan suppresses RBL-2H3 mast cell function

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Rachel K., E-mail: rachel.palmer@maine.edu [Graduate School of Biomedical Sciences, University of Maine, Orono, ME 04469 (United States); Department of Molecular and Biomedical Sciences, University of Maine, Orono, ME 04469 (United States); Hutchinson, Lee M.; Burpee, Benjamin T.; Tupper, Emily J.; Pelletier, Jonathan H.; Kormendy, Zsolt; Hopke, Alex R.; Malay, Ethan T.; Evans, Brieana L.; Velez, Alejandro [Department of Molecular and Biomedical Sciences, University of Maine, Orono, ME 04469 (United States); Gosse, Julie A., E-mail: julie.gosse@umit.maine.edu [Graduate School of Biomedical Sciences, University of Maine, Orono, ME 04469 (United States); Department of Molecular and Biomedical Sciences, University of Maine, Orono, ME 04469 (United States)

    2012-01-01

    Triclosan is a broad-spectrum antibacterial agent, which has been shown previously to alleviate human allergic skin disease. The purpose of this study was to investigate the hypothesis that the mechanism of this action of triclosan is, in part, due to effects on mast cell function. Mast cells play important roles in allergy, asthma, parasite defense, and carcinogenesis. In response to various stimuli, mast cells degranulate, releasing allergic mediators such as histamine. In order to investigate the potential anti-inflammatory effect of triclosan on mast cells, we monitored the level of degranulation in a mast cell model, rat basophilic leukemia cells, clone 2H3. Having functional homology to human mast cells, as well as a very well defined signaling pathway leading to degranulation, this cell line has been widely used to gain insight into mast-cell driven allergic disorders in humans. Using a fluorescent microplate assay, we determined that triclosan strongly dampened the release of granules from activated rat mast cells starting at 2 μM treatment, with dose-responsive suppression through 30 μM. These concentrations were found to be non-cytotoxic. The inhibition was found to persist when early signaling events (such as IgE receptor aggregation and tyrosine phosphorylation) were bypassed by using calcium ionophore stimulation, indicating that the target for triclosan in this pathway is likely downstream of the calcium signaling event. Triclosan also strongly suppressed F-actin remodeling and cell membrane ruffling, a physiological process that accompanies degranulation. Our finding that triclosan inhibits mast cell function may explain the clinical data mentioned above and supports the use of triclosan or a mechanistically similar compound as a topical treatment for allergic skin disease, such as eczema. -- Highlights: ►The effects of triclosan on mast cell function using a murine mast cell model. ►Triclosan strongly inhibits degranulation of mast cells.

  13. Formation of (Xe2H)* centers in solid Xe via recombination: nonstationary luminescence and 'internal electron emission'

    International Nuclear Information System (INIS)

    Savchenko, E.V.; Khyzhniy, I.V.; Uyutov, S.A.; Gumenchuk, G.B.; Ponomarev, A.N.; Bondybey, V.E.; Beyer, M.K.

    2010-01-01

    The formation of excimers (Xe 2 H) * in solid Xe doped with molecular hydrogen under electron beam is studied using the original two-stage technique of nonstationary (NS) cathodoluminescence (CL) in combination with the current activation spectroscopy method - thermally stimulated exoelectron emission (TSEE). Charged species were generated using a high-density electron beam. The species produced were then probed with a low density beam on gradual sample heating. The near UV emission of the (Xe 2 H) * was used to monitor the neutralization process. It is found that the temperature behavior of the NS CL band of (Xe 2 H) * clearly correlates with the yield of TSEE measured after identical pre-irradiation of the sample. The fingerprints of the thermally stimulated detrapping of electrons - 'internal electron emission' in the spectrum of NS CL point to the essential role of neutralization reaction in the stability of the proton solvated by rare-gas atoms.

  14. Quasiparticle interference, quasiparticle interactions, and the origin of the charge density wave in 2H-NbSe2.

    Science.gov (United States)

    Arguello, C J; Rosenthal, E P; Andrade, E F; Jin, W; Yeh, P C; Zaki, N; Jia, S; Cava, R J; Fernandes, R M; Millis, A J; Valla, T; Osgood, R M; Pasupathy, A N

    2015-01-23

    We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe2 that we measure by scanning tunneling spectroscopic imaging. We show, from the momentum and energy dependence of the quasiparticle interference, that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe2. We demonstrate that, by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wave vector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiology and the interactions. In 2H-NbSe2, we use this combination to confirm that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the charge density wave ordering wave vector.

  15. Crucial Role of Selenium in the Virucidal Activity of Benzisoselenazol-3(2H-ones and Related Diselenides

    Directory of Open Access Journals (Sweden)

    Jacek Mlochowski

    2010-11-01

    Full Text Available Various N-substituted benzisoselenazol-3(2H-ones and their non-selenium-containing analogues have been synthesized and tested against selected viruses (HHV-1, EMCV and VSV to determine the extent to which selenium plays a role in antiviral activity. The data presented here show that the presence of selenium is crucial for the antiviral properties of benzisoselenazol-3(2H-ones since their isostructural analogues having different groups but lacking selenium either did not show any antiviral activity or their activity was substantially lower. The open-chain analogues of benzisoselenazol-3(2H-ones—diselenides also exhibited high antiviral activity while selenides and disulfides were completely inactive towards model viruses.

  16. Synthesis of new 3-(2-aminothiazol-4-yl-4-hydroxy-2H-chromen-2-one derivatives

    Directory of Open Access Journals (Sweden)

    S. SUKDOLAK

    2006-06-01

    Full Text Available Aminothiazole derivatives of 4-hydroxy-2H-chromen-2-one were prepared by the Hantzsch reaction1 using 3-(2-bromoacetyl-4-hydroxy-2H-chromen-2-one and thiourea derivatives. Starting compound for this synthesis 3-(2-bromoacetyl-4-hydroxy- 2H-chromen-2-one (1 was prepared previously.2 Also, for this synthesis we used thiourea derivatives (2a–j as compounds which possess groups with biological activity. Reactions are carried out in refluxing ethanol for a period of 30 – 45 min. Final products (3a–j are obtained in a high yield. Chemical structure of the obtained compounds was confirmed by elemental and structural analysis (IR and 1H NMR spectroscopy.

  17. BROAD N{sub 2}H{sup +} EMISSION TOWARD THE PROTOSTELLAR SHOCK L1157-B1

    Energy Technology Data Exchange (ETDEWEB)

    Codella, C.; Fontani, F.; Gómez-Ruiz, A.; Vasta, M. [INAF, Osservatorio Astrofisico di Arcetri, Largo Enrico Fermi 5, I-50125 Firenze (Italy); Viti, S. [Department of Physics and Astronomy, University College London, London (United Kingdom); Ceccarelli, C.; Lefloch, B.; Podio, L. [UJF-Grenoble 1/CNRS-INSU, Institut de Planétologie et d' Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble, F-38041 (France); Benedettini, M.; Busquet, G. [INAF, Istituto di Astrofisica e Planetologia Spaziali, via Fosso del Cavaliere 100, 00133 Roma (Italy); Caselli, P., E-mail: codella@rcetri.astro.it [School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT (United Kingdom)

    2013-10-10

    We present the first detection of N{sub 2}H{sup +} toward a low-mass protostellar outflow, namely, the L1157-B1 shock, at ∼0.1 pc from the protostellar cocoon. The detection was obtained with the IRAM 30 m antenna. We observed emission at 93 GHz due to the J = 1-0 hyperfine lines. Analysis of this emission coupled with HIFI CHESS multiline CO observations leads to the conclusion that the observed N{sub 2}H{sup +}(1-0) line originated from the dense (≥10{sup 5} cm{sup –3}) gas associated with the large (20''-25'') cavities opened by the protostellar wind. We find an N{sub 2}H{sup +} column density of a few 10{sup 12} cm{sup –2} corresponding to an abundance of (2-8) × 10{sup –9}. The N{sub 2}H{sup +} abundance can be matched by a model of quiescent gas evolved for more than 10{sup 4} yr, i.e., for more than the shock kinematical age (≅2000 yr). Modeling of C-shocks confirms that the abundance of N{sub 2}H{sup +} is not increased by the passage of the shock. In summary, N{sub 2}H{sup +} is a fossil record of the pre-shock gas, formed when the density of the gas was around 10{sup 4} cm{sup –3}, and then further compressed and accelerated by the shock.

  18. A tandem Mannich addition–palladium catalyzed ring-closing route toward 4-substituted-3(2H-furanones

    Directory of Open Access Journals (Sweden)

    Jubi John

    2014-06-01

    Full Text Available A facile route towards highly functionalized 3(2H-furanones via a sequential Mannich addition–palladium catalyzed ring closing has been elaborated. The reaction of 4-chloroacetoacetate esters with imines derived from aliphatic and aromatic aldehydes under palladium catalysis afforded 4-substituted furanones in good to excellent yields. 4-Hydrazino-3(2H-furanones could also be synthesized from diazo esters in excellent yields by utilising the developed strategy. We could also efficiently transform the substituted furanones to aza-prostaglandin analogues.

  19. Lattice vibrations and barrier to hindered rotation in lithium tetradeuteroaluminate by 2H, 7Li and 27Al NMR

    International Nuclear Information System (INIS)

    Tarasov, V.P.; Kirakosyan, G.A.

    1996-01-01

    Temperature dependences of 2 H, 7 Li, 27 Al NMR line shape in LiAlD 4 lithium polycrystal tetradeuteroaluminate in the range of 103-420 K have been studied. The quadrupole bond constants and asymmetry parameters of electric field gradient tensor have been measured. The frequencies of lattice vibrations have been evaluated in the framework of the Buyer model. From temperature dependences of spin-lattice relaxation time and 2 H NMR line shape the activation energies of AlD 4 anion decelerated rotation, amounting to 74 and 62 k J/mol respectively, have been determined. 15 refs.; 5 figs.; 2 tabs

  20. A model for radiolysis of water and aqueous solutions of H2, H2O2 and O2

    International Nuclear Information System (INIS)

    Ershov, B.G.; Gordeev, A.V.

    2008-01-01

    Kinetic model for the radiolysis of pure water describing the formation of H 2 , H 2 O 2 and O 2 and the radiation chemical transformations of aqueous solutions containing these compounds over a broad range of concentrations, pH, absorbed doses and dose rates is proposed and substantiated. The model includes a set of chemical reactions with optimized rate constants and the radiation chemical yields of radiolysis products. The model applicability to the description of the whole set of data on the radiation chemical transformations of water and aqueous solutions of H 2 , H 2 O 2 and O 2 is demonstrated

  1. Weak ferrimagnetism, compensation point and magnetization reversal in Ni(HCOO)2x2H2O

    International Nuclear Information System (INIS)

    Kageyama, H.; Khomskii, D.I.; Levitin, R.Z.; Vasiliev, A.N.

    2003-01-01

    Nickel (II) format dihydrate Ni(HCOO) 2 x2H 2 O shows peculiar magnetic response at T N =15.5 K. The magnitude of weak magnetic moment increases initially below T N , equals zero at T*=8.5 K and increases again at lowering temperature. The sign of low field magnetization at any given temperature is determined by the sample's magnetic prehistory and the signs are opposite to each other at T N . This behavior suggests that Ni(HCOO) 2 x2H 2 O is a weak ferrimagnet and T* is a compensation point

  2. Azirinium ylides from α-diazoketones and 2H-azirines on the route to 2H-1,4-oxazines: three-membered ring opening vs 1,5-cyclization

    Directory of Open Access Journals (Sweden)

    Nikolai V. Rostovskii

    2015-03-01

    Full Text Available Strained azirinium ylides derived from 2H-azirines and α-diazoketones under Rh(II-catalysis can undergo either irreversible ring opening across the N–C2 bond to 2-azabuta-1,3-dienes that further cyclize to 2H-1,4-oxazines or reversibly undergo a 1,5-cyclization to dihydroazireno[2,1-b]oxazoles. Dihydroazireno[2,1-b]oxazoles derived from 3-aryl-2H-azirines and 3-diazoacetylacetone or ethyl diazoacetoacetate are able to cycloadd to acetyl(methylketene generated from 3-diazoacetylacetone under Rh(II catalysis to give 4,6-dioxa-1-azabicyclo[3.2.1]oct-2-ene and/or 5,7-dioxa-1-azabicyclo[4.3.1]deca-3,8-diene-2-one derivatives. According to DFT calculations (B3LYP/6-31+G(d,p, the cycloaddition can involve two modes of nucleophilic attack of the dihydroazireno[2,1-b]oxazole intermediate on acetyl(methylketene followed by aziridine ring opening into atropoisomeric oxazolium betaines and cyclization. Azirinium ylides generated from 2,3-di- and 2,2,3-triaryl-substituted azirines give rise to only 2-azabuta-1,3-dienes and/or 2H-1,4-oxazines.

  3. Hydrazinium(1+) hexafluorotitanate(IV), 2N[sub 2]H[sub 5][sup +]. TiF[sub 6][sup 2-]. [N[sub 2]H[sub 5]TiF[sub 6

    Energy Technology Data Exchange (ETDEWEB)

    Leban, I. (Dept. of Chemistry and Chemical Technology, Univ. Ljubljana (Slovenia))

    1994-06-15

    The crystals exhibit racemic twinning. The structure consists of hydrazinium(1+), N[sub 2]H[sub 5][sup +], cations and usual octahedral hexafluorotitanate(IV) anions. They are linked together via hydrogen bonds of the types N-H..F and N-H..N. (orig.).

  4. On the optimal design of forward osmosis desalination systems with NH3-CO2-H2O solutions

    NARCIS (Netherlands)

    Gazzani, Matteo; Pérez-Calvo, José Francisco; Sutter, Daniel; Mazzotti, Marco

    2017-01-01

    Membrane-based forward osmosis, especially when NH3-CO2-H2O mixtures are adopted as draw solutions, is a promising new process for clean water production, including seawater desalination and wastewater treatment. In such a process, water is first removed from the feed (e.g. seawater) by exploiting

  5. First line shape analysis and spectroscopic parameters for the ν11 band of 12C2H4

    KAUST Repository

    Es-sebbar, Et-touhami

    2016-08-11

    An accurate knowledge of line intensities, collisional broadening coefficients and narrowing parameters is necessary for the interpretation of high-resolution infrared spectra of the Earth and other planetary atmospheres. One of the most promising spectral domains for (C2H4)-C-12 monitoring in such environments is located near the 336 gm window, through its v(11) C-H stretching mode. In this paper, we report an extensive study in which we precisely determine spectroscopic parameters of (C2H4)-C-12 v(11) band at 297 +/- 1 K, using a narrow Difference-Frequency-Generation (DFG) laser with 10(-4) cm(-1) resolution. Absorption measurements were performed in the 2975-2980 cm(-1) spectral window to investigate 32 lines corresponding to where, J\\'ka\\',kc\\'<- Jka,kc, 5 <= J <= 7; 0.5 <= K-a <= 6 and 1 <= K-c <= 14. Spectroscopic parameters are retrieved using either Voigt or appropriate Galatry profile to simulate the measured (C2H4)-C-12 line shape. Line intensities along with self-broadening coefficients are reported for all lines. Narrowing coefficients for each isolated line are also derived. To our knowledge, the current study reports the first extensive spectroscopic parameter measurements of the (C2H4)-C-12 v(11) band in the 2975-2980 cm(-1) range. (C) 2016 Elsevier Ltd. All rights reserved.

  6. On the formation of C2H5O2+ ions having the structure of hydroxy-protonated acetic acid

    NARCIS (Netherlands)

    Terlouw, J.K.; Koster, C.G. de; Levsen, K.

    1984-01-01

    Experiments are reported which are best explained in terms of the formation of the long-sought hydroxy-protonated acetic acid, CH3C(O)OH2- This C2 H5O2+ species, generated upon dissociative ionization of 2,4-dihydroxy-2-methylpentane (consecutive losses of CH3. and C3H6), is characterized by a

  7. The hnRNP 2H9 gene, which is involved in the splicing reaction, is a multiply spliced gene

    DEFF Research Database (Denmark)

    Honoré, B

    2000-01-01

    The hnRNP 2H9 gene products are involved in the splicing process and participate in early heat shock-induced splicing arrest. By combining low/high stringency hybridisation, database search, Northern and Western blotting it is shown that the gene is alternatively spliced into at least six...

  8. Identification of Unsaturated and 2H Polyfluorocarboxylate Homologous Series and Their Detection in Environmental Samples and as Polymer Degradation Products

    Science.gov (United States)

    A pair of homologous series of polyfluorinated degradation products have been identified, both having structures similar to perfluorocarboxylic acids but (i) having a H substitution for F on the α carbon for 2H polyfluorocarboxylic acids (2HPFCAs) and (ii) bearing a double ...

  9. Superstaar Ott Lepland tõi Pärnu miksimeistrile B2H-le võidu / Andris Tammela

    Index Scriptorium Estoniae

    Tammela, Andris

    2009-01-01

    Pärnu hiphopartistist B2H-st ehk Andres Selgojast, kes võitis Power Hit Radio korraldatud võistluse, milles tuli remiksida TV3 show' "Eesti otsib superstaari" finalistide lugusid. Võidu tõi remiks värske superstaari Ott Leplandi esitatud Snoop Dogi loost "Who I Am (Whats My Name)"

  10. Microscopic theory taking into account 2p2h configurations in the magic nuclei. General comparison with other aprroaches

    International Nuclear Information System (INIS)

    Kamerdzhiev, S.P.

    1982-01-01

    The purposes of the given review are as follows: 1) brief description of subsequent method for accoUntancy of 2p2h-configurations of the nucleus in the second order by quasiparticle-phonon interaction; the method uses Green functions and it represents specification of microscopic model of 2p2h-configuration accountancy; 2) obtaining the basic results of already existing approaches from the obtained analytical expressions. Accountancy of 2p2h-configurations of magic nuclei is necessary for improvement of microscopic description of multipole giant resonances (MGR). An equation for the effective field in a nucleus induced by an external field is obtained. An expression for polarization operator determining probabilities of nucleus transitions from the ground state to the excited one is obtained graphically. Derivation of the described equation for apex of the effective field and expressions for polarization operator which besides 1p1h-configurations account for 2p2h-configurations are the basic results of the paper

  11. A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

    International Nuclear Information System (INIS)

    Spielfiedel, Annie; Balança, Christian; Feautrier, Nicole; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Lique, François

    2015-01-01

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N 2 H + and H 2 molecules. A preliminary study of the reactivity of N 2 H + with H 2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N 2 H + –H 2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm −1 . Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N 2 H + and H 2 should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H 2 (j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations

  12. A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.

    Science.gov (United States)

    Spielfiedel, Annie; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Balança, Christian; Lique, François; Feautrier, Nicole

    2015-07-14

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm(-1). Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H(+) and H2 should be very difficult to carry out. To overcome this difficulty, the "adiabatic-hindered-rotor" treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

  13. Peak effect studies in single crystals CeRu2 and 2H-NbS2

    Indian Academy of Sciences (India)

    vibrating sample magnetometer (VSM) (Oxford Instruments, UK) on single crystal sam- ples of CeRu2 and 2H-NbS2. All the measurements were carried out by cooling the sample in zero field (ZFC mode) and then by applying the magnetic field. The measurements were carried out with the magnetic field parallel to the cube ...

  14. Study of ketone body kinetics in children by a combined perfusion of 13C and 2H3 tracers

    International Nuclear Information System (INIS)

    Bougneres, P.F.; Ferre, P.

    1987-01-01

    Ketone body kinetics were quantified in six children (3-5 yr old), who were fasted for 13-22 h, by a combined perfusion of [3- 13 C]acetoacetate ([ 13 C]AcAc) and D-(-)-beta-[4,4,4- 2 H3]hydroxybutyrate (beta-[ 2 H3]OHB) and gas chromatography-mass spectrometry analysis. Results were analyzed according to the single-pool (combined enrichments) or the two-accessible pools models. After 20-22 h of fasting, ketone body turnover rate was 30-50 mumol.kg-1.min-1, a rate achieved after several days of fasting in adults. At low ketosis, acetoacetate was the ketone body preferentially synthesized de novo and utilized irreversibly. When ketosis increased, acetoacetate irreversible disposal was not enhanced, since it was largely converted into beta-OHB, whereas beta-OHB irreversible disposal was very much increased. The single-pool and two-pool models gave similar ketone body turnover rates when [ 13 C]AcAc was the tracer, whereas the use of beta-[ 2 H3]OHB gave some more divergent results, especially at low ketosis. These studies demonstrate that ketogenesis is very active in short-term fasted children and that the use of a combined infusion of [ 13 C]AcAc and beta-[ 2 H3]OHB is a convenient way to give insight into individual ketone body kinetics

  15. A combined crossed molecular beams and theoretical study of the reaction CN + C{sub 2}H{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Balucani, Nadia, E-mail: nadia.balucani@unipg.it [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Leonori, Francesca; Petrucci, Raffaele [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Wang, Xingan [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Casavecchia, Piergiorgio [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Skouteris, Dimitrios [Scuola Normale Superiore, Pisa (Italy); Albernaz, Alessandra F. [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Gargano, Ricardo [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611 (United States)

    2015-03-01

    Highlights: • The CN + C{sub 2}H{sub 4} reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C{sub 2}H{sub 3}NC yield. - Abstract: The CN + C{sub 2}H{sub 4} reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH{sub 2}CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C{sub 2}H{sub 3}NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

  16. DFT studies on the mechanism of the reaction of C2H5S with NO2

    Science.gov (United States)

    Tang, Yi-Zhen; Sun, Hao; Pan, Ya-Ru; Pan, Xiu-Mei; Wang, Rong-Shun

    The mechanisms for the reaction of C2H5S with NO2 are investigated at the QCISD(T)/6-311++G(d, p)//B3LYP/6-311++G(d, p) level on both single and triple potential energy surfaces. The geometries, vibrational frequencies and zero-point energy (ZPE) corrections of all stationary points involved in the title reaction are calculated at the B3LYP/6-311++G(d, p) level. The results show that the reaction is more predominant on the single potential energy surface, while it is negligible on the triple potential energy surface. Without barrier height in the whole process, the major channel is R ? C2H5SONO (IM1 and IM2) ? P1 (C2H5SO+NO). With much heat released in the formation of C2H5SNO2 (IM3) and the transition state involved in the subsequent step more stable than reactants, P4 (CH3CHS + t-HONO) is subdominant product energetically.

  17. Adsorbed Layers of D2, H2, O2, and 3He on Graphite Studied by Neutron Scattering

    DEFF Research Database (Denmark)

    Nielsen, Mourits; McTague, J. P.; Ellenson, W. D.

    1977-01-01

    The phase diagrams of adsorbed monolayers of D2, H2, O2, and 3He on graphite have been measured by neutron diffraction. H2 and D2-layers have a registered √3 structure at low coverages, and at monolayer completion they have a dense triangular structure, which is incommensurate with the substrate...

  18. First line shape analysis and spectroscopic parameters for the ν11 band of 12C2H4

    KAUST Repository

    Es-sebbar, Et-touhami; Mantzaras, John; Benilan, Yves; Farooq, Aamir

    2016-01-01

    An accurate knowledge of line intensities, collisional broadening coefficients and narrowing parameters is necessary for the interpretation of high-resolution infrared spectra of the Earth and other planetary atmospheres. One of the most promising spectral domains for (C2H4)-C-12 monitoring in such environments is located near the 336 gm window, through its v(11) C-H stretching mode. In this paper, we report an extensive study in which we precisely determine spectroscopic parameters of (C2H4)-C-12 v(11) band at 297 +/- 1 K, using a narrow Difference-Frequency-Generation (DFG) laser with 10(-4) cm(-1) resolution. Absorption measurements were performed in the 2975-2980 cm(-1) spectral window to investigate 32 lines corresponding to where, J'ka',kc'<- Jka,kc, 5 <= J <= 7; 0.5 <= K-a <= 6 and 1 <= K-c <= 14. Spectroscopic parameters are retrieved using either Voigt or appropriate Galatry profile to simulate the measured (C2H4)-C-12 line shape. Line intensities along with self-broadening coefficients are reported for all lines. Narrowing coefficients for each isolated line are also derived. To our knowledge, the current study reports the first extensive spectroscopic parameter measurements of the (C2H4)-C-12 v(11) band in the 2975-2980 cm(-1) range. (C) 2016 Elsevier Ltd. All rights reserved.

  19. Measurements of quadrupolar interaction by perturbed angular correltion method on intercalated 2H-TaS sub(2)

    International Nuclear Information System (INIS)

    Saitovitch, H.

    1979-01-01

    This work is based on our quadrupolar interaction (QI) measurements on intercalated 2H-TaS sub(2) coumponds. As intercalating elements we used the alcalines - Li, Na, K, Cs -as well as the NH sub(3) (ammonia) and C sub(6) H sub(5) N (pyridine) molecules. The (QI) measurements were performed via the differential perturbed angular correlation (DPAC) technique, using Ta sup(181) as the probe isotope, on the hydrated and anhidrous phases of the intercalated systems. Our results happened to be in better agreement with the ionic model, one of the accepted models used to describe the intercalation process, as well as the transfered charges quantities and its distribution in the intercalated systems. And by its side the measured quantities, quadrupole interaction frequencies (QIF) and their distributions δ, contributed to support and to improve the ionic model. A strong charge dynamics between the 2H-TaS sub(2) sandwiches was observed and a relation between the (QIF) changes and amount of transfered charge (e sup(-)/Ta) was established. The attempt to specify the numerical contributions to the (QI) changes arriving from the different components of the 2H-TaS sub(2) intercalated systems put in evidence the probable orbitals involved in the systems bonds. Finally the kinetics of the intercalation process to form the 2H-TaS sub(2) (Li) sub(x) system was followed continuously by the (DPAC) measurements. (author)

  20. MARVEL analysis of the rotational-vibrational states of the molecular ions H2D+ and D2H+.

    Science.gov (United States)

    Furtenbacher, Tibor; Szidarovszky, Tamás; Fábri, Csaba; Császár, Attila G

    2013-07-07

    Critically evaluated rotational-vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H3(+) molecular ion: H2D(+) and D2H(+). The procedure MARVEL, standing for Measured Active Rotational-Vibrational Energy Levels, is used to determine the validated levels and lines and their self-consistent uncertainties based on the experimentally available information. The spectral ranges covered for the isotopologues H2D(+) and D2H(+) are 5.2-7105.5 and 23.0-6581.1 cm(-1), respectively. The MARVEL energy levels of the ortho and para forms of the ions are checked against ones determined from accurate variational nuclear motion computations employing the best available adiabatic ab initio potential energy surfaces of these isotopologues. The number of critically evaluated, validated and recommended experimental (levels, lines) are (109, 185) and (104, 136) for H2D(+) and D2H(+), respectively. The lists of assigned MARVEL lines and levels and variational levels obtained for H2D(+) and D2H(+) as part of this study are deposited in the ESI to this paper.

  1. Application of 18O and 2H natural isotopes for groundwater study in Semarang Basin, Central Java

    International Nuclear Information System (INIS)

    Rasi Prasetio; Satrio

    2015-01-01

    As a big city that support industrialism, Semarang has increasing needs of fresh water supply which is mostly provided by ground water. The utilization of groundwater must consider sustainability and environmental preservation aspects, as water is basic needs for human being. Therefore, the knowledge about groundwater dynamics is important to manage groundwater utilization. Isotope hydrology technique using 18 O and 2 H isotopes has been applied to investigate groundwater dynamics and can be taken as consideration for groundwater management. For this purpose, water samples have been collected from various water sources such as springs, deep monitoring wells, dug wells, streams and rain water for 18 O and 2 H isotopes analysis. The results show that isotopes composition of groundwater varied between -8.77‰ to -4.76‰ for δ 18 O and -56.6‰ to -29.4‰ for δ 2 H. Isotopes composition for unconfined groundwater in most of study area are relatively uniform, i.e. between -5.9‰ to -6.6‰ for δ 18 O and -35.1‰ to -40.4‰ for δ 2 H, except in some minor places that have more depleted and more enriched composition. This distribution indicates that the unconfined aquifer is depend on local recharge. While most of isotopes composition of deep confined aquifer plotted around isotopes composition of Ungaran's rain water, indicates that the recharge area of these confined groundwater were originated from this elevation or higher. (author)

  2. Synthesis of 2-phenyl-1,2-benziso[77Se]selenazol-3(2H)-one: ''Ebselen''

    International Nuclear Information System (INIS)

    Oppenheimer, Jossian; Silks, L.A. III

    1996-01-01

    Synthesis of 2-Phenyl-1,2-benziso[ 77 Se]selenazol-3(2H)-one has been accomplished in one step from 94% 77 Se and commercially available starting materials in 76% yield based on the enriched elemental selenium. (author)

  3. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe(110) surface

    International Nuclear Information System (INIS)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-01-01

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C 2 H 2 molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C 2 H 2 molecules. The most stable site for C 2 H 2 on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C 2 H 2 molecule, the barrier height energies for the C atom, C 2 -dimer and CH as well as the C 2 H 2 molecule are estimated using the nudged elastic band method. The barrier height energy for C 2 H 2 is 0.71 eV and this indicates that the C 2 H 2 diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C 2 H 2 on Fe. The first step is the dissociation of C 2 H 2 into C 2 H and H, and the second step is that of C 2 H into C 2 and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C 2 H 2 into C 2 H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C 2 H 2 . The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C 2 H 2 which characterizes the beginning of the formation of the graphene.

  4. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe110 surface.

    Science.gov (United States)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-09-29

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C(2)H(2) molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C(2)H(2) molecules. The most stable site for C(2)H(2) on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C(2)H(2) molecule, the barrier height energies for the C atom, C(2)-dimer and CH as well as the C(2)H(2) molecule are estimated using the nudged elastic band method. The barrier height energy for C(2)H(2) is 0.71 eV and this indicates that the C(2)H(2) diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C(2)H(2) on Fe. The first step is the dissociation of C(2)H(2) into C(2)H and H, and the second step is that of C(2)H into C(2) and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C(2)H(2) into C(2)H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C(2)H(2). The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C(2)H(2) which characterizes the beginning of the formation of the graphene.

  5. Large-scale upper tropospheric pollution observed by MIPAS HCN and C2H6 global distributions

    Science.gov (United States)

    Glatthor, N.; von Clarmann, T.; Stiller, G. P.; Funke, B.; Koukouli, M. E.; Fischer, H.; Grabowski, U.; Höpfner, M.; Kellmann, S.; Linden, A.

    2009-12-01

    We present global upper tropospheric HCN and C2H6 amounts derived from MIPAS/ENVISAT limb emission spectra. HCN and C2H6 are retrieved in the spectral regions 715.5-782.7 cm-1 and 811.5-835.7 cm-1, respectively. The datasets consist of 54 days between September 2003 and March 2004. This period covers the peak and decline of the southern hemispheric biomass burning period and some months thereafter. HCN is a nearly unambiguous tracer of biomass burning with an assumed tropospheric lifetime of several months. Indeed, the most significant feature in the MIPAS HCN dataset is an upper tropospheric plume of enhanced values caused by southern hemispheric biomass burning, which in September and October 2003 extended from tropical South America over Africa, Australia to the Southern Pacific. The spatial extent of this plume agrees well with the MOPITT CO distribution of September 2003. Further there is good agreement with the shapes and mixing ratios of the southern hemispheric HCN and C2H6 fields measured by the ACE experiment between September and November 2005. The MIPAS HCN plume extended from the lowermost observation height of 8 km up to about 16 km altitude, with maximum values of 500-600 pptv in October 2003. It was still clearly visible in December 2003, but had strongly decreased by March 2004, confirming the assumed tropospheric lifetime. The main sources of C2H6 are production and transmission of fossil fuels, followed by biofuel use and biomass burning. The C2H6 distribution also clearly reflected the southern hemispheric biomass burning plume and its seasonal variation, with maximum amounts of 600-700 pptv. Generally there was good spatial overlap between the southern hemispheric distributions of both pollution tracers, except for the region between Peru and the mid-Pacific. Here C2H6was considerably enhanced, whereas the HCN amounts were low. Backward trajectory calculations suggested that industrial pollution was responsible for the elevated C2H6

  6. Large-scale upper tropospheric pollution observed by MIPAS HCN and C2H6 global distributions

    Directory of Open Access Journals (Sweden)

    A. Linden

    2009-12-01

    Full Text Available We present global upper tropospheric HCN and C2H6 amounts derived from MIPAS/ENVISAT limb emission spectra. HCN and C2H6 are retrieved in the spectral regions 715.5–782.7 cm−1 and 811.5–835.7 cm−1, respectively. The datasets consist of 54 days between September 2003 and March 2004. This period covers the peak and decline of the southern hemispheric biomass burning period and some months thereafter. HCN is a nearly unambiguous tracer of biomass burning with an assumed tropospheric lifetime of several months. Indeed, the most significant feature in the MIPAS HCN dataset is an upper tropospheric plume of enhanced values caused by southern hemispheric biomass burning, which in September and October 2003 extended from tropical South America over Africa, Australia to the Southern Pacific. The spatial extent of this plume agrees well with the MOPITT CO distribution of September 2003. Further there is good agreement with the shapes and mixing ratios of the southern hemispheric HCN and C2H6 fields measured by the ACE experiment between September and November 2005. The MIPAS HCN plume extended from the lowermost observation height of 8 km up to about 16 km altitude, with maximum values of 500–600 pptv in October 2003. It was still clearly visible in December 2003, but had strongly decreased by March 2004, confirming the assumed tropospheric lifetime. The main sources of C2H6 are production and transmission of fossil fuels, followed by biofuel use and biomass burning. The C2H6 distribution also clearly reflected the southern hemispheric biomass burning plume and its seasonal variation, with maximum amounts of 600–700 pptv. Generally there was good spatial overlap between the southern hemispheric distributions of both pollution tracers, except for the region between Peru and the mid-Pacific. Here C2H6was considerably enhanced, whereas the HCN amounts were low. Backward trajectory calculations suggested that industrial pollution was responsible

  7. Measurement and calculation of polarization transfer coefficients in the reaction {sup 2}H(p,p){sup 2}H at E{sub p}=22.5 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Clajus, M.; Albert, J.; Bruno, M.; Egun, P.M.; Glockle, W.; Glombik, A.; Gruebler, W.; Hautle, P.; Kretschmer, W.; Rauscher, A.; Schmelzbach, P.A.; Slaus, I.; Weidmann, R.; Witala, H. [Inst. fuer Mittelenergiephys., Eidgenoessische Tech. Hochschule, Zurich (Switzerland)

    1995-10-01

    The polarization transfer coefficients K{sub x}{sup x}', K{sub y}{sup y}' and K{sub z}{sup x}' in the reaction {sup 2}H(p,p){sup 2}H have been measured at an incident proton energy of 22.5 MeV. The results are compared to predictions from Faddeev calculations using various nucleon-nucleon potential models. The overall agreement is rather good. The comparison in more detail shows a pronounced sensitivity of the results, especially for K{sub y}{sup y}', to the {sup 3}S{sub 1}-{sup 3}D{sub 1} and {sup 1}P{sub 1} NN force components. As in nucleon-nucleon scattering, however, these two parameters are correlated, thus hampering definite conclusions. (author)

  8. Study of UO{sub 2}F{sub 2} - H{sub 2}O - HF compounds; Etude des composes UO{sub 2}F{sub 2} - H{sub 2}O - HF

    Energy Technology Data Exchange (ETDEWEB)

    Neveu, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    We study various compounds resulting from the interaction of UO{sub 2}F{sub 2} with H{sub 2}O and HF (gas), and various triple compounds UO{sub 2}F{sub 2} - H{sub 2}O - HF; the conditions of decomposition and the thermodynamic limits of stability are specified. (author) [French] Nous etudions divers composes formes par reaction de UO{sub 2}F{sub 2} avec H{sub 2}O et HF (gaz) et divers composes triples UO{sub 2}F{sub 2} - H{sub 2}O - HF, en essayant de preciser les decompositions et domaines d'exisfence thermodynamiques de ces corps. (auteur)

  9. Production of 34S-labeled gypsum (Ca34SO4.2H2O Produção de gesso (Ca34SO4.2H2O, marcado com 34S

    Directory of Open Access Journals (Sweden)

    Alexssandra Luiza Rodrigues Molina Rossete

    2006-08-01

    Full Text Available Agricultural gypsum (CaSO4.2H2O stands out as an effective source of calcium and sulfur, and to control aluminum saturation in the soil. Labeled as 34S it can elucidate important aspects of the sulfur cycle. Ca34SO4.2H2O was obtained by chemical reaction between Ca(OH2 and H2(34SO4, performed under slow agitation. The acid was produced by ion exchange chromatography using the Dowex 50WX8 cation exchange resin and a Na2(34SO4 eluting solution. After precipitation, the precipitate was separated and dried in a ventilated oven at 60ºC. From 2.2 L H2SO4 0.2 mol L-1 and 33.6 g Ca(OH2, 73.7 ± 0.6 g Ca34SO4.2H2O were produced on average in the tests, representing a mean yield of 94.6 ± 0.8%, with 98% purity. The 34SO2 gas was obtained from Ca34SO4.2H2O in the presence of NaPO3 in a high vacuum line and was used for the isotopic determination of S in an ATLAS-MAT model CH-4 mass spectrometer.O gesso agrícola (CaSO4.2H2O destaca-se como fonte eficiente de cálcio e enxofre e na redução da saturação de alumínio no solo. O 34S como traçador isotópico pode elucidar aspectos importantes no ciclo do enxofre. Para tanto o Ca34SO4.2H2O foi obtido por reação química entre o Ca(OH2 e solução de H2(34SO4, realizada sob agitação lenta. O ácido foi produzido por cromatografia de troca iônica, utilizando resina catiônica Dowex 50WX8 e solução eluente de Na2(34SO4. Após a precipitação foi separado o precipitado e realizada a secagem em estufa ventilada à temperatura de 60ºC. Nos testes, a partir de 2,2 L de H2SO4 0,2 mol L-1 e 33,6 g de Ca(OH2, foram produzidos em média 73,7 ± 0,6 g de Ca34SO4.2H2O representando um rendimento médio de 94,6 ± 0,8%, com pureza de 98%. A partir do Ca34SO4.2H2O na presença de NaPO3, em linha de alto vácuo, obteve-se o gás 34SO2 utilizado para a determinação isotópica do S no espectrômetro de massas ATLAS-MAT modelo CH-4.

  10. Covariance mapping of two-photon double core hole states in C 2 H 2 and C 2 H 6 produced by an x-ray free electron laser

    International Nuclear Information System (INIS)

    Mucke, M; Motomura, K; Bozek, J D; Schorb, S; Messerschmidt, M; Glownia, J M; Cryan, J P; Coffee, R N; Takahashi, O; Prince, K C; Feifel, R; Univ. of Gothenburg

    2015-01-01

    Few-photon ionization and relaxation processes in acetylene (C 2 H 2 ) and ethane (C 2 H 6 ) were investigated at the linac coherent light source x-ray free electron laser (FEL) at SLAC, Stanford using a highly efficient multi-particle correlation spectroscopy technique based on a magnetic bottle. The analysis method of covariance mapping has been applied and enhanced, allowing us to identify electron pairs associated with double core hole (DCH) production and competing multiple ionization processes including Auger decay sequences. The experimental technique and the analysis procedure are discussed in the light of earlier investigations of DCH studies carried out at the same FEL and at third generation synchrotron radiation sources. In particular, we demonstrate the capability of the covariance mapping technique to disentangle the formation of molecular DCH states which is barely feasible with conventional electron spectroscopy methods

  11. Two new barium-copper-ethylene glycol complexes: Synthesis and structure of BaCu(C2H6O2)n(C2H4O2)2 (N = 3, 6)

    International Nuclear Information System (INIS)

    Love, C.P.; Page, C.J.; Torardi, C.C.

    1992-01-01

    Two crystalline barium-copper-ethylene glycol complexes have been isolated and structurally characterized by single-crystal x-ray diffraction. The solution-phase complex has also been investigated as a molecular precursor for use in sol-gel synthesis of high-temperature superconductors. The first crystalline form has the formula BaCu(C 2 H 6 O 2 ) 6 (C 2 H 4 O 2 ) 2 (1) and has been isolated directly from ethylene glycol solutions of the barium-copper salt. In this molecule, copper is coordinated to the four xygens of two ethylene glycolate ligands in a nearly square planar geometry. Barium is coordinated by three bidentate ethylene glycol molecules and three monodentate ethylene glycol molecules; the 9-fold coordination resembles a trigonal prism with each rectangular face capped. Copper and barium moieties do not share any ethylene glycol or glycolate oxygens; they are found by hydrogen bonding to form linear chains. The second crystal type has formula BaCu(C 2 H 6 O 2 ) 3 (C 2 H 4 O 2 ) 2 (2). It was prepared via crystallization of the mixed-metal alkoxide from an ethylene glycol/methyl ethyl ketone solution. As for 1, the copper is coordinated to four oxygen atoms of two ethylene glycolate ligands in a nearly square planar arrangement. Barium is 8-coordinate in a distorted cubic geometry. It is coordinated to three bidentate ethylene glycol molecules and shares two of the oxygen atoms bound to the copper (one from each coordinated ethylene glycol) to form a discrete molecular barium-copper complex

  12. Competition between weak OH···π and CH··O hydrogen bonds: THz spectroscopy of the C2H2—H2O and C2H4—H2O complexes

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, Jimmy; Nelander, B.

    2017-01-01

    an intermolecular CH⋯O hydrogen-bonded configuration of C2v symmetry with the H2O subunit acting as the hydrogen bond acceptor. The observation and assignment of two large-amplitude donor OH librational modes of the C2H4—H2O complex at 255.0 and 187.5 cm−1, respectively, confirms an intermolecular OH⋯π hydrogen...

  13. The first 3D malonate bridged copper [Cu(O2C–CH2–CO2H)2·2H2O]: Structure, properties and electronic structure

    International Nuclear Information System (INIS)

    Seguatni, A.; Fakhfakh, M.; Smiri, L.S.; Gressier, P.; Boucher, F.; Jouini, N.

    2012-01-01

    A new inorganic-organic compound [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)–malonic acid–H 2 O. Its framework is built up through carboxyl bridged copper where CuO 6 octahedra are elongated with an almost D 4h symmetry (4+2) due to the Jahn–Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2–300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U eff value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O]: the first 3D hybrid organic–inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: ► A new organic–inorganic material with an unprecedented topology is synthesized. ► Crystallographic structure is determined using single crystal X-ray diffraction. ► Electronic structure is obtained from DFT, GGA+U calculation. ► Framework can be described as formed from CuC 4 tetrahedron sharing four corners. ► This structure can be classified as an extended diamond structure.

  14. Bare nucleus S(E) factor of the 2H(d,p)3H and 2H(d,n)3He reactions via the Trojan Horse Method

    International Nuclear Information System (INIS)

    Tumino, A; Spitaleri, C; Kiss, G G; Cognata, M La; Lamia, L; Pizzone, R G; Rapisarda, G G; Romano, S; Sergi, M L; Spartà, R; Mukhamedzhanov, A M; Typel, S; Aliotta, M; Burjan, V; Kroha, V; Hons, Z; Mrazek, J; Piskor, S; Santo, M Gimenez del

    2012-01-01

    The Trojan Horse Method was applied for the first time to the 2 H(d,p) 3 H and 2 H(d,n) 3 He reactions by measuring the 2 H( 3 He,p 3 H) 1 H and 2 H( 3 He,n 3 He) 1 H processes in quasi free kinematics. The 3 He+d experiment was performed at 18 MeV, corresponding the a d-d energy range from 1.5 MeV down to 2 keV. This range overlaps with the relevant region for Standard Big Bang Nucleosynthesis as well as with the thermal energies of future fusion reactors and deuterium burning in the Pre Main Sequence phase of stellar evolution. This is the first pioneering experiment in quasi free regime where the charged spectator is detected. Both the energy dependence and the absolute value of the bare nucleus S(E) factors have been extracted for the first time. They deviate by more than 15% from available direct data with new S(0) values of 57.4±1.8 MeVb for 3 H+p and 60.1±1.9 MeVb for 3 He+n. None of the existing fitting curves is able to provide the correct slope of the new data in the full range, thus calling for a revision of the theoretical description. This has consequences in the calculation of the reaction rates with more than a 25% increase at the temperatures of future fusion reactors.

  15. Upper limit for the D2H+ ortho-to-para ratio in the prestellar core 16293E (CHESS)

    Science.gov (United States)

    Vastel, C.; Caselli, P.; Ceccarelli, C.; Bacmann, A.; Lis, D. C.; Caux, E.; Codella, C.; Beckwith, J. A.; Ridley, T.

    2012-11-01

    The H_3^+ ion plays a key role in the chemistry of dense interstellar gas clouds where stars and planets are forming. The low temperatures and high extinctions of such clouds make direct observations of H_3^+ impossible, but lead to large abundances of H2D+ and D2H+, which are very useful probes of the early stages of star and planet formation. The ground-state rotational ortho-D2H+ 11,1-00,0 transition at 1476.6 GHz in the prestellar core 16293E has been searched for with the Herschel HIFI instrument, within the CHESS (Chemical HErschel Surveys of Star forming regions) Key Program. The line has not been detected at the 21 mK km s-1 level (3σ integrated line intensity). We used the ortho-H2D+ 11,0-11,1 transition and para-D2H+ 11,0-10,1 transition detected in this source to determine an upper limit on the ortho-to-para D2H+ ratio as well as the para-D2H+/ortho-H2D+ ratio from a non-local thermodynamic equilibrium analysis. The comparison between our chemical modeling and the observations suggests that the CO depletion must be high (larger than 100), with a density between 5 × 105 and 106 cm-3. Also the upper limit on the ortho-D2H+ line is consistent with a low gas temperature (~11 K) with a ortho-to-para ratio of 6 to 9, i.e. 2 to 3 times higher than the value estimated from the chemical modeling, making it impossible to detect this high frequency transition with the present state of the art receivers. The chemical network is only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/547/A33Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

  16. All-metallic electrically gated 2H-TaSe2 thin-film switches and logic circuits

    International Nuclear Information System (INIS)

    Renteria, J.; Jiang, C.; Yan, Z.; Samnakay, R.; Goli, P.; Pope, T. R.; Salguero, T. T.; Wickramaratne, D.; Lake, R. K.; Khitun, A. G.; Balandin, A. A.

    2014-01-01

    We report the fabrication and performance of all-metallic three-terminal devices with tantalum diselenide thin-film conducting channels. For this proof-of-concept demonstration, the layers of 2H-TaSe 2 were exfoliated mechanically from single crystals grown by the chemical vapor transport method. Devices with nanometer-scale thicknesses exhibit strongly non-linear current-voltage characteristics, unusual optical response, and electrical gating at room temperature. We have found that the drain-source current in thin-film 2H-TaSe 2 –Ti/Au devices reproducibly shows an abrupt transition from a highly resistive to a conductive state, with the threshold tunable via the gate voltage. Such current-voltage characteristics can be used, in principle, for implementing radiation-hard all-metallic logic circuits. These results may open new application space for thin films of van der Waals materials

  17. catena-Poly[[bromidocopper(I)]-?-?2,?1-3-(2-allyl-2H-tetra?zol-5-yl)pyridine

    OpenAIRE

    Wang, Wei

    2008-01-01

    The title compound, [CuBr(C9H9N5)] n , has been prepared by the solvothermal treatment of CuBr with 3-(2-allyl-2H-tetra?zol-5-yl)pyridine. It is a new homometallic CuI olefin coord?ination polymer in which the CuI atoms are linked by the 3-(2-allyl-2H-tetra?zol-5-yl)pyridine ligands and bonded to one terminal Br atom each. The organic ligand acts as a bidentate ligand connecting two neighboring Cu centers through the N atom of the pyridine ring and the double bond of the allyl group. A three-...

  18. One-dimensional ferromagnetic array compound [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate)

    Science.gov (United States)

    Honda, Zentaro; Nomoto, Naoyuki; Fujihara, Takashi; Hagiwara, Masayuki; Kida, Takanori; Sawada, Yuya; Fukuda, Takeshi; Kamata, Norihiko

    2018-06-01

    We report on the syntheses, crystal structure, and magnetic properties of the transition metal coordination polymer [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate) in which CoO6 octahedra are linked through their edges, forming one-dimensional (1D) Co(II) arrays running along the crystal a-axis. These arrays are further perpendicularly bridged by SBA ligand to construct a three-dimensional framework. Its magnetic properties have been investigated, and ferromagnetic interactions within the arrays have been found. From heat capacity measurements, we have found that this compound exhibits a three-dimensional ferromagnetic phase transition at TC = 1.54 K, and the specific heat just above TC shows a Schottky anomaly which originates from an energy gap caused by uniaxial magnetic anisotropy. These results suggest that [Co3(SBA)2(OH)2(H2O)2]n consists of weakly coupled 1D ferromagnetic Ising arrays.

  19. Alanine flux in obese and healthy humans as evaluated by 15N- and 2H3-labeled alanines

    International Nuclear Information System (INIS)

    Hoffer, L.J.; Yang, R.D.; Matthews, D.E.; Bistrian, B.R.; Bier, D.M.; Young, V.R.

    1988-01-01

    Estimates of plasma alanine flux as measured in humans using L-[ 15 N]-alanine or L-[3,3,3- 2 H 3 ]alanine were compared by simultaneous intravenous infusion of both tracers. Plasma isotope enrichments were measured by chemical ionization gas chromatography-mass spectrometry. In 16 obese women before and during a hypocaloric diet and in 4 normal men in the postabsorptive and fed states, the fluxes were highly correlated (r2 = 0.93) although plasma alanine flux with the 2 H tracer was two to three times greater than that obtained with [ 15 N]alanine. The fluxes decreased with the hypocaloric diet in obese subjects and increased during the fed state in healthy adults. Thus, although the estimates of alanine flux differed according to the tracer used, both appear to give equivalent information about changes in alanine kinetics induced by the nutritional conditions examined

  20. All-metallic electrically gated 2H-TaSe2 thin-film switches and logic circuits

    Science.gov (United States)

    Renteria, J.; Samnakay, R.; Jiang, C.; Pope, T. R.; Goli, P.; Yan, Z.; Wickramaratne, D.; Salguero, T. T.; Khitun, A. G.; Lake, R. K.; Balandin, A. A.

    2014-01-01

    We report the fabrication and performance of all-metallic three-terminal devices with tantalum diselenide thin-film conducting channels. For this proof-of-concept demonstration, the layers of 2H-TaSe2 were exfoliated mechanically from single crystals grown by the chemical vapor transport method. Devices with nanometer-scale thicknesses exhibit strongly non-linear current-voltage characteristics, unusual optical response, and electrical gating at room temperature. We have found that the drain-source current in thin-film 2H-TaSe2-Ti/Au devices reproducibly shows an abrupt transition from a highly resistive to a conductive state, with the threshold tunable via the gate voltage. Such current-voltage characteristics can be used, in principle, for implementing radiation-hard all-metallic logic circuits. These results may open new application space for thin films of van der Waals materials.

  1. All-metallic electrically gated 2H-TaSe{sub 2} thin-film switches and logic circuits

    Energy Technology Data Exchange (ETDEWEB)

    Renteria, J.; Jiang, C.; Yan, Z. [Nano-Device Laboratory, Department of Electrical Engineering, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Samnakay, R.; Goli, P. [Materials Science and Engineering Program, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Pope, T. R.; Salguero, T. T. [Department of Chemistry, University of Georgia, Athens, Georgia 30602 (United States); Wickramaratne, D.; Lake, R. K. [Laboratory for Terascale and Terahertz Electronics, Department of Electrical Engineering, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Khitun, A. G. [Nano-Device Laboratory, Department of Electrical Engineering, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Materials Science and Engineering Program, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Balandin, A. A., E-mail: balandin@ee.ucr.edu [Nano-Device Laboratory, Department of Electrical Engineering, Bourns College of Engineering, University of California–Riverside, Riverside, California 92521 (United States); Department of Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

    2014-01-21

    We report the fabrication and performance of all-metallic three-terminal devices with tantalum diselenide thin-film conducting channels. For this proof-of-concept demonstration, the layers of 2H-TaSe{sub 2} were exfoliated mechanically from single crystals grown by the chemical vapor transport method. Devices with nanometer-scale thicknesses exhibit strongly non-linear current-voltage characteristics, unusual optical response, and electrical gating at room temperature. We have found that the drain-source current in thin-film 2H-TaSe{sub 2}–Ti/Au devices reproducibly shows an abrupt transition from a highly resistive to a conductive state, with the threshold tunable via the gate voltage. Such current-voltage characteristics can be used, in principle, for implementing radiation-hard all-metallic logic circuits. These results may open new application space for thin films of van der Waals materials.

  2. A Critical Review of Models of the H-2/H2O/Ni/SZ Electrode Kinetics

    DEFF Research Database (Denmark)

    Mogensen, Mogens Bjerg; Høgh, Jens Valdemar Thorvald; Hansen, Karin Vels

    2007-01-01

    Various models of the H-2/H2O/Ni/SZ (SZ = stabilized zirconia) electrode kinetics have been presented in the literature in order to explain the reported experimental data. However, there has been a strong tendency of using a limited set of data to "verify" a given model, disregarding other data...... sets, which do not fit the model. We have inspected some models in the literature, and problems (e.g. no quantitative model has explained the large variation in reported values of apparent activation energy of the electrode kinetics) as well as strengths of the models are discussed. We point out...... important for any realistic and useful mathematical model of the H-2/H2O/Ni/SZ electrode....

  3. Integration of V2H/V2G Hybrid System for Demand Response in Distribution Network

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yubo; Sheikh, Omar; Hu, Boyang; Chu, Chi-Cheng; Gadh, Rajit

    2014-11-03

    Integration of Electrical Vehicles (EVs) with power grid not only brings new challenges for load management, but also opportunities for distributed storage and generation in distribution network. With the introduction of Vehicle-to-Home (V2H) and Vehicle-to-Grid (V2G), EVs can help stabilize the operation of power grid. This paper proposed and implemented a hybrid V2H/V2G system with commercialized EVs, which is able to support both islanded AC/DC load and the power grid with one single platform. Standard industrial communication protocols are implemented for a seamless respond to remote Demand Respond (DR) signals. Simulation and implementation are carried out to validate the proposed design. Simulation and implementation results showed that the hybrid system is capable of support critical islanded DC/AC load and quickly respond to the remote DR signal for V2G within 1.5kW of power range.

  4. Design of Highly Sensitive C2H5OH Sensors Using Self-Assembled ZnO Nanostructures

    Directory of Open Access Journals (Sweden)

    Jong-Heun Lee

    2011-10-01

    Full Text Available Various ZnO nanostructures such as porous nanorods and two hierarchical structures consisting of porous nanosheets or crystalline nanorods were prepared by the reaction of mixtures of oleic-acid-dissolved ethanol solutions and aqueous dissolved Zn-precursor solutions in the presence of NaOH. All three ZnO nanostructures showed sensitive and selective detection of C2H5OH. In particular, ultra-high responses (Ra/Rg = ~1,200, Ra: resistance in air, Rg: resistance in gas to 100 ppm C2H5OH was attained using porous nanorods and hierarchical structures assembled from porous nanosheets, which is one of the highest values reported in the literature. The gas response and linearity of gas sensors were discussed in relation to the size, surface area, and porosity of the nanostructures.

  5. Improved sperm kinematics in semen samples collected after 2 h versus 4-7 days of ejaculation abstinence

    DEFF Research Database (Denmark)

    Alipour, H; Van Der Horst, G; Christiansen, O B

    2017-01-01

    STUDY QUESTION: Does a short abstinence period of only 2 h yield spermatozoa with better motility characteristics than samples collected after 4-7 days? SUMMARY ANSWER: Despite lower semen volume, sperm concentration, total sperm counts and total motile counts, higher percentages of motile...... a controlled repeated-measures design based on semen samples from 43 male partners, in couples attending for IVF treatment, who had a sperm concentration above 15 million/ml. Data were collected between June 2014 and December 2015 in the Fertility Unit of Aalborg University Hospital (Aalborg, Denmark......). PARTICIPANTS/MATERIALS, SETTING, METHODS: Participants provided a semen sample after 4-7 days of abstinence followed by another sample after only 2 h. For both ejaculates, sperm concentration, total sperm counts, motility groups and detailed kinematic parameters were assessed and compared by using the Sperm...

  6. Molecular treatment of single (dissociative and nondissociative) and double electron capture in He2+ + H2 collisions

    International Nuclear Information System (INIS)

    Errea, L F; Macias, A; Mendez, L; Pons, B; Riera, A

    2003-01-01

    We present close-coupling calculations of total cross sections for single and double electron capture in He 2+ + H 2 collisions in the range 0.5- 25 keV amu -1 , and compare them with experimental data. We confirm the experimental finding that the dominant process for E ∼> 3 keV amu -1 is the nondissociative capture He 2+ + H 2 → He + (2l) + H 2 + (1σ g ), while at lower energies it is dissociative capture leading to He + (1s) + H + + H. Our calculations also show that He(1s2l) is the main output of the two electron capture process. (letter to the editor)

  7. Hybrid MoS2/h-BN Nanofillers As Synergic Heat Dissipation and Reinforcement Additives in Epoxy Nanocomposites.

    Science.gov (United States)

    Ribeiro, Hélio; Trigueiro, João Paulo C; Silva, Wellington M; Woellner, Cristiano F; Owuor, Peter S; Cristian Chipara, Alin; Lopes, Magnovaldo C; Tiwary, Chandra S; Pedrotti, Jairo J; Villegas Salvatierra, Rodrigo; Tour, James M; Chopra, Nitin; Odeh, Ihab N; Silva, Glaura G; Ajayan, Pulickel M

    2017-09-26

    Two-dimensional (2D) nanomaterials as molybdenum disulfide (MoS 2 ), hexagonal boron nitride (h-BN), and their hybrid (MoS 2 /h-BN) were employed as fillers to improve the physical properties of epoxy composites. Nanocomposites were produced in different concentrations and studied in their microstructure, mechanical and thermal properties. The hybrid 2D mixture imparted efficient reinforcement to the epoxy leading to increases of up to 95% in tensile strength, 60% in ultimate strain, and 58% in Young's modulus. Moreover, an enhancement of 203% in thermal conductivity was achieved for the hybrid composite as compared to the pure polymer. The incorporation of MoS 2 /h-BN mixture nanofillers in epoxy resulted in nanocomposites with multifunctional characteristics for applications that require high mechanical and thermal performance.

  8. Mechanisms of CO2/H+ chemoreception by respiratory rhythm generator neurons in the medulla from newborn rats in vitro

    Science.gov (United States)

    Kawai, Akira; Onimaru, Hiroshi; Homma, Ikuo

    2006-01-01

    We investigated mechanisms of CO2/H+ chemoreception in the respiratory centre of the medulla by measuring membrane potentials of pre-inspiratory neurons, which are putative respiratory rhythm generators, in the brainstem–spinal cord preparation of the neonatal rat. Neuronal response was tested by changing superfusate CO2 concentration from 2% to 8% at constant HCO3− concentration (26 mm) or by changing pH from 7.8 to 7.2 by reducing HCO3− concentration at constant CO2 (5%). Both respiratory and metabolic acidosis lead to depolarization of neurons with increased excitatory synaptic input and increased burst rate. Respiratory acidosis potentiated the amplitude of the neuronal drive potential. In the presence of tetrodotoxin (TTX), membrane depolarization persisted during respiratory and metabolic acidosis. However, the depolarization was smaller than that before application of TTX, which suggests that some neurons are intrinsically, and others synaptically, chemosensitive to CO2/H+. Application of Ba2+ blocked membrane depolarization by respiratory acidosis, whereas significant depolarization in response to metabolic acidosis still remained after application of Cd2+ and Ba2+. We concluded that the intrinsic responses to CO2/H+changes were mediated by potassium channels during respiratory acidosis, and that some other mechanisms operate during metabolic acidosis. In low-Ca2+, high-Mg2+ solution, an increased CO2 concentration induced a membrane depolarization with a simultaneous increase of the burst rate. Pre-inspiratory neurons could adapt their baseline membrane potential to external CO2/H+ changes by integration of these mechanisms to modulate their burst rates. Thus, pre-inspiratory neurons might play an important role in modulation of respiratory rhythm by central chemoreception in the brainstem–spinal cord preparation. PMID:16469786

  9. System of Sr(NO2)2-Sr(OH)2-H2O at 25 deg C

    International Nuclear Information System (INIS)

    Popova, T.B.; Berdyukova, V.A.; Khutsistova, F.M.

    1990-01-01

    Sr(NO 2 ) 2 -Sr(OH) 2 -H 2 O system was investigated by the methods of solubility, density, viscosity, electric conductivity and refractometry. It was established that its compoments form the compound 4Sr(NO 2 ) 2 xSr(OH) 2 x8H 2 O. The compound was separated from solution; its density, decomposition temperature were determined; IR spectra and X-ray patterns of prepared and initial compounds were obtained

  10. Deuterium and 15N fractionation in N2H+ during the formation of a Sun-like star

    Science.gov (United States)

    De Simone, M.; Fontani, F.; Codella, C.; Ceccarelli, C.; Lefloch, B.; Bachiller, R.; López-Sepulcre, A.; Caux, E.; Vastel, C.; Soldateschi, J.

    2018-05-01

    Although chemical models predict that the deuterium fractionation in N2H+ is a good evolutionary tracer in the star formation process, the fractionation of nitrogen is still a poorly understood process. Recent models have questioned the similar evolutionary trend expected for the two fractionation mechanisms in N2H+, based on a classical scenario in which ion-neutral reactions occurring in cold gas should have caused an enhancement of the abundance of N2D+, 15NNH+, and N15NH+. In the framework of the ASAI IRAM-30m large program, we have investigated the fractionation of deuterium and 15N in N2H+ in the best known representatives of the different evolutionary stages of the Sun-like star formation process. The goal is to ultimately confirm (or deny) the classical `ion-neutral reactions' scenario that predicts a similar trend for D and 15N fractionation. We do not find any evolutionary trend of the 14N/15N ratio from both the 15NNH+ and N15NH+ isotopologues. Therefore, our findings confirm that, during the formation of a Sun-like star, the core evolution is irrelevant in the fractionation of 15N. The independence of the 14N/15N ratio with time, found also in high-mass star-forming cores, indicates that the enrichment in 15N revealed in comets and protoplanetary discs is unlikely to happen at core scales. Nevertheless, we have firmly confirmed the evolutionary trend expected for the H/D ratio, with the N2H+/N2D+ ratio decreasing before the pre-stellar core phase, and increasing monotonically during the protostellar phase. We have also confirmed clearly that the two fractionation mechanisms are not related.

  11. Photo-Induced Spin State Switching In [Fe(bpp)2](NCS)2·2H2O

    International Nuclear Information System (INIS)

    Bhattacharjee, Ashis; Goodwin, Harry A.; Guetlich, Philipp

    2010-01-01

    We present the results of our investigation into the effect of irradiation of green light on the high spin low spin transition behavior of the mononuclear iron(II) compound [Fe(bpp) 2 ](NCS) 2 ·2H 2 O explored with the help of magnetic as well as Moessbauer spectroscopic studies. It has been found that the compound exhibits molecular bistability under irradiation of light due to LIESST effect.

  12. Deuteron breakup in the 2H(e,e'p) reaction at low momentum transfer and close to threshold

    International Nuclear Information System (INIS)

    Neumann-Cosel, P. von; Richter, A.; Schrieder, G.; Shevchenko, A.; Stiller, A.; Arenhoevel, H.

    2002-04-01

    Deuteron breakup has been studied in a 2 H(e, e'p) coincidence experiment at low momentum transfer and for energies close to threshold. The longitudinal-plus-transverse (L + T) and longitudinal-transverse interference (LT) cross sections are deduced. Nonrelativistic calculations based on the Bonn potential and including leading order relativistic contributions, meson exchange currents and isobar configurations describe the (L + T) data well. Surprisingly large deviations of 30 to 45% are observed for the LT contribution. (orig.)

  13. Suggestion for search of ethylene oxide (c-C2H4O) in a cosmic object

    Science.gov (United States)

    Sharma, M. K.; Sharma, M.; Chandra, S.

    2018-05-01

    Ethylene oxide (c-C2H4O) and its isomer acetaldehyde (CH3CHO) are important organic molecules because of their potential role in the formation of amino acids. The c-C2H4O molecule is a b-type asymmetric top molecule and owing to half-spin of each of the four hydrogen atoms, it has two distinct ortho (nuclear spin one) and para (nuclear spin zero and two) species. It has been detected in the Sgr B2N. Using the rotational and centrifugal distortion constants along with the electric dipole moment, we have calculated energies of 100 rotational levels of each of the ortho and para species of c-C2H4O molecule and the Einstein A-coefficients for radiative transitions between the levels. The values of Einstein A-coefficients along with the scaled values for the collisional rate coefficients are used for solving a set of statistical equilibrium equations coupled with the equations of radiative transfer. Brightness-temperatures of five rotational transitions of each of the ortho and para species of c-C2H4O molecule are investigated. Out of these ten transitions, three transitions are found to show the anomalous absorption and rest seven are found to show the emission feature. We have also investigated seven transitions observed unblended in the Sgr B2(N). We have found that the transitions 3_{3 0} - 3_{2 1} (23.134 GHz), 2_{2 0} - 2_{1 1} (15.603 GHz), 3_{3 1} - 3_{2 2} (39.680 GHz) and 1_{1 1} - 0_{0 0} (39.582 GHz) may play important role for the identification of ethylene oxide in a cosmic object.

  14. Síntesis del 3-p-metoxibenzoil-4-hidroxi-6-p-metoxifenil-2H-piran-2-ona

    Directory of Open Access Journals (Sweden)

    María Soledad Ortiz

    2013-05-01

    Full Text Available During the study of conditions to prepare p-methoxybenzoylacetic acid methyl ester fromp-methoxyacetophenone andmethyl carbonate using sodium hydride in refluxing ethyl ether, the desired product was obtained with 82% yield. Moreover, a slight variation in reaction conditions, such as solvent and temperature, the 3-p-methoxy benzoyl-4-hydroxi-6-p-methoxyphenyl-2H-pyran-2-one was obtained as an unexpected major product.

  15. Sepsis does not alter red blood cell glucose metabolism or Na+ concentration: A 2H-, 23Na-NMR study

    International Nuclear Information System (INIS)

    Hotchkiss, R.S.; Song, S.K.; Ling, C.S.; Ackerman, J.J.; Karl, I.E.

    1990-01-01

    The effects of sepsis on intracellular Na+ concentration ([Na+]i) and glucose metabolism were examined in rat red blood cells (RBCs) by using 23Na- and 2H-nuclear magnetic resonance (NMR) spectroscopy. Sepsis was induced in 15 halothane-anesthetized female Sprague-Dawley rats by using the cecal ligation and perforation technique; 14 control rats underwent cecal manipulation without ligation. The animals were fasted for 36 h, but allowed free access to water. At 36 h postsurgery, RBCs were examined by 23Na-NMR by using dysprosium tripolyphosphate as a chemical shift reagent. Human RBCs from 17 critically ill nonseptic patients and from 7 patients who were diagnosed as septic were also examined for [Na+]i. Five rat RBC specimens had [Na+]i determined by both 23Na-NMR and inductively coupled plasma-atomic emission spectroscopy (ICP-AES). For glucose metabolism studies, RBCs from septic and control rats were suspended in modified Krebs-Henseleit buffer containing [6,6-2H2]glucose and examined by 2H-NMR. No significant differences in [Na+]i or glucose utilization were found in RBCs from control or septic rats. There were no differences in [Na+]i in the two groups of patients. The [Na+]i determined by NMR spectroscopy agreed closely with measurements using ICP-AES and establish that 100% of the [Na+]i of the RBC is visible by NMR. Glucose measurements determined by 2H-NMR correlated closely (correlation coefficient = 0.93) with enzymatic analysis. These studies showed no evidence that sepsis disturbed RBC membrane function or metabolism

  16. properties of Cr(C,N) hard coatings deposited in Ar-C2H2-N2 plasma

    International Nuclear Information System (INIS)

    Macek, M.; Cekada, M.; Kek, D.; Panjan, P.

    2002-01-01

    Mechanical properties, microstructure and the average chemical composition of Cr(C,N) hard coatings deposited in Ar-C 2 H 2 -N 2 plasma strongly depends on the partial pressure of the reactive gases (N 2 , C 2 H 2 ) and on the type of the deposition equipment. In this study we report on the properties of Cr(C,N) hard coatings deposited by means of the triode ion plating in the BAI 730 apparatus and those prepared by sputter deposition in Balzers Sputron in the pressure range from 0.12 Pa (pure Ar) up to 0.35 Pa with different ratios (0-100%) between C 2 H 2 and N 2 . At first mechanical properties (microhardness and adhesion) of coatings were analyzed on the common way. Internal stress was measured by the radius of substrate curvature. Chemical composition of coatings was analyzed by means of AES while the Raman and XPS spectroscopy was used to determined the nature of carbon bonding in the Cr(C,N) films. Microstructure was determined by XRD as well as by means of TEM and TED. Chemical state of various elements in the coating has been studied by XPS. The ratio of the carbide bond (C-Cr) against the C-C and C-H bonds was calculated. The existence of the graphite phase in some Cr(C,N) coatings was confirmed by Raman spectroscopy. (Authors)

  17. Mixing and evaporation processes in an inverse estuary inferred from δ2H and δ18O

    Science.gov (United States)

    Corlis, Nicholas J.; Herbert Veeh, H.; Dighton, John C.; Herczeg, Andrew L.

    2003-05-01

    We have measured δ2H and δ18O in Spencer Gulf, South Australia, an inverse estuary with a salinity gradient from 36‰ near its entrance to about 45‰ at its head. We show that a simple evaporation model of seawater under ambient conditions, aided by its long residence time in Spencer Gulf, can account for the major features of the non-linear distribution pattern of δ2H with respect to salinity, at least in the restricted part of the gulf. In the more exposed part of the gulf, the δ/ S pattern appears to be governed primarily by mixing processes between inflowing shelf water and outflowing high salinity gulf water. These data provide direct support for the oceanographic model of Spencer Gulf previously proposed by other workers. Although the observed δ/ S relationship here is non-linear and hence in notable contrast to the linear δ/ S relationship in the Red Sea, the slopes of δ2H vs. δ18O are comparable, indicating that the isotopic enrichments in both marginal seas are governed by similar climatic conditions with evaporation exceeding precipitation.

  18. Hybridized 1T/2H MoS2 Having Controlled 1T Concentrations and its use in Supercapacitors.

    Science.gov (United States)

    Thi Xuyen, Nguyen; Ting, Jyh-Ming

    2017-12-06

    Molybdenum disulfide (MoS 2 ) nanoflowers consisting of hybridized 1T/2H phases have been synthesized by using a microwave-assisted hydrothermal (MTH) method. The concentration of the 1T phase, ranging from 40 % to 73 %, is controlled by simply adjusting the ratio of the Mo and S precursors. By using the hybridized 1T/2H MoS 2 as an electrode material, it was demonstrated that the resulting supercapacitor performance is dominated by the 1T phase concentration. It was found that a supercapacitor with 73 % 1T phase exhibits excellent capacitance of 259 F g -1 and great cyclic stability after 1000 cycles. The formation mechanism of the MHT-synthesized hybridized 1T/2H MoS 2 is also reported. More importantly, the mechanism also explains the observed relationship between the 1T phase concentration and the ratio of the Mo and S precursors. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Satellite cell senescence underlies myopathy in a mouse model of limb-girdle muscular dystrophy 2H

    Science.gov (United States)

    Kudryashova, Elena; Kramerova, Irina; Spencer, Melissa J.

    2012-01-01

    Mutations in the E3 ubiquitin ligase tripartite motif-containing 32 (TRIM32) are responsible for the disease limb-girdle muscular dystrophy 2H (LGMD2H). Previously, we generated Trim32 knockout mice (Trim32–/– mice) and showed that they display a myopathic phenotype accompanied by neurogenic features. Here, we used these mice to investigate the muscle-specific defects arising from the absence of TRIM32, which underlie the myopathic phenotype. Using 2 models of induced atrophy, we showed that TRIM32 is dispensable for muscle atrophy. Conversely, TRIM32 was necessary for muscle regrowth after atrophy. Furthermore, TRIM32-deficient primary myoblasts underwent premature senescence and impaired myogenesis due to accumulation of PIAS4, an E3 SUMO ligase and TRIM32 substrate that was previously shown to be associated with senescence. Premature senescence of myoblasts was also observed in vivo in an atrophy/regrowth model. Trim32–/– muscles had substantially fewer activated satellite cells, increased PIAS4 levels, and growth failure compared with wild-type muscles. Moreover, Trim32–/– muscles exhibited features of premature sarcopenia, such as selective type II fast fiber atrophy. These results imply that premature senescence of muscle satellite cells is an underlying pathogenic feature of LGMD2H and reveal what we believe to be a new mechanism of muscular dystrophy associated with reductions in available satellite cells and premature sarcopenia. PMID:22505452

  20. Effect of salinity on 2H/1H fractionation in lipids from continuous cultures of the coccolithophorid Emiliania huxleyi

    Science.gov (United States)

    Sachs, Julian P.; Maloney, Ashley E.; Gregersen, Josh; Paschall, Christopher

    2016-09-01

    Salinity and temperature dictate the buoyancy of seawater, and by extension, ocean circulation and heat transport. Yet there remain few widely applicable proxies for salinity with the precision necessary to infer all but the largest hydrographic variations in the past. In the last decade the hydrogen isotope composition (2H/1H or δ2H) of microalgal lipids has been shown to increase systematically with salinity, providing a foundation for its use as a paleosalinity proxy. Culture and field studies have indicated a wide range of sensitivities for this response, ranging from about 0.6-3.3‰ ppt-1 depending on the lipid, location and/or culturing conditions. Lacking in these studies has been the controlled conditions necessary to isolate the response to salinity while keeping all other growth parameters constant. Here we show that the hydrogen isotope composition of lipids in the marine coccolithophorid Emiliania huxleyi grown in chemostats increased by 1.6 ± 0.3‰ ppt-1 (p huxleyi, which can be attributed to the fact that previous experiments were performed with batch cultures in which growth rates and other parameters differed between salinity treatments. The underlying cause of this response to salinity remains unknown, but may result from changes in (1) the proportion of lipid hydrogen derived from NADPH versus water, (2) the proportion of lipid hydrogen derived from NADPH from Photosystem I versus the oxidative pentose phosphate pathway (and other metabolic sources), or (3) the δ2H value of intracellular water.

  1. H{sub 2}/H{infinity} control of flexible structures through linear matrix inequalities with pole placement

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Jean C. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil)

    2009-07-01

    The objective of this work is to apply the H2/H{infinity} control technique using linear matrix inequalities and pole placement constraints to the flexible structures control problem. The H2/H{infinity}control is a technique to design a controller with mixed features of the H2 and H{infinity} control formulations, such as, optimal dynamical performance and robust performance. The Linear Matrix Inequalities allow formulating the problem as a convex optimization problem, and additional constraints can be included such as the pole placement. The pole placement requirement comes from the necessity of adjusting the transient response of the plant and ensuring a specific behavior in terms of speed and damping responses. The mathematical model used for this study is related to a flexible beam, with an applied disturbance and an actuator in different positions. The state-space matrices of the structure were obtained using the finite element method with the Euler-Bernoulli formulation of beams. The results showed that the pole placement constraints can improve the performance of the controller H2/H{infinity}. The Matlab was used for the computational implementation. (author)

  2. SONATINA-2H: a computer program for seismic analysis of the two-dimensional horizontal slice HTGR core

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1990-02-01

    A Computer program SONATINA-2H has been developed for predicting the behavior of a two-dimensional horizontal HTGR core under seismic excitation. SONATINA-2H is a general two-dimensional computer program capable of analyzing the horizontal slice HTGR core with the fixed side reflector blocks and its restraint structures and the core support structure. In the analytical model, each block is treated as a rigid body and represent one column of the reactor core and is connected to the core support structure by means of column springs and viscous dampers. A single dashpot model is used for the collision process between adjacent blocks. The core support structure is represented by a single block. The computer program SONATINA-2H is capable of analyzing the core behavior for an excitation input applied simultaneously in two mutually perpendicular horizontal directions. In the present report are given, the theoretical formulation of the analytical model, an user's manual to describe the input and output format and sample problems. (author)

  3. Low-Frequency Raman Modes of 2H-TaSe2 in the Charge Density Wave Phase

    Science.gov (United States)

    Chowdhury, Sugata; Simpson, J.; Einstein, T. L.; Hight Walker, A. R.; Theoretical Collaboration

    With changes in temperatures, tantalum diselenide (2H-TaSe2) , a layered, transition metal chalcogenides (TMD) exhibits unique super-lattice structures. The metallic ground state changes to an incommensurate charge density wave (CDW) state at 122?K followed by a commensurate CDW state at 90?K, and eventually a superconducting state 0.14 K. These phase transitions are driven by strong electron-phonon coupling and favored by the particular form of the Fermi surface of these systems. Here we theoretically studied the structural origin of low-frequency Raman modes of bulk 2H-TaSe2\\ in the CDW phases. Our calculations reveal that changes observed in the Raman modes are associated with the thermal expansion in the basal plane of 2H-TaSe2. The Grüneisen parameters of these two Raman modes increase in the CDW phases. Changes in the lattice parameter ``a'' are large compared to ``c'' which induces strain along the a-axis. We compared our results with experimental data which show low-frequency Raman phonon modes are very sensitive to temperature and are not observed in the metallic room-temperature state. In addition, we found that cation displacement is more than anion in CDW phase. Our results may shed more light on exact nature of the CDW instability and optical properties in this system.

  4. Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

    Science.gov (United States)

    Karthikeyan, S; Lee, Han Myoung; Kim, Kwang S

    2010-10-12

    There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)2-5 using dispersion-corrected density functional theory (DFT-D), Møller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (|θ̃|) between two acetylene molecules would be 53-78°, close to the T-shaped structure. The trimer has a triangular structure of C3h symmetry. The tetramer has two lowest energy isomers of S4 and C2h symmetry in zero-point energy (ZPE)-uncorrected energy (ΔEe), but one lowest energy isomer of C2v symmetry in ZPE-corrected energy (ΔE0). For the pentamer, the global minimum structure is C1 symmetry with eight sets of T-type π-H interactions and a set of π-π interactions. Our high-level ab initio calculations are consistent with available experimental data.

  5. The vibration-rotation-tunneling levels of N2-H2O and N2-D2O

    Science.gov (United States)

    Wang, Xiao-Gang; Carrington, Tucker

    2015-07-01

    In this paper, we report vibration-rotation-tunneling levels of the van der Waals clusters N2-H2O and N2-D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are rigid. We use a symmetry adapted Lanczos algorithm and an uncoupled product basis set. The pattern of the cluster's levels is complicated by splittings caused by H-H exchange tunneling (larger splitting) and N-N exchange tunneling (smaller splitting). An interesting result that emerges from our calculation is that whereas in N2-H2O, the symmetric H-H tunnelling state is below the anti-symmetric H-H tunnelling state for both K = 0 and K = 1, the order is reversed in N2-D2O for K = 1. The only experimental splitting measurements are the D-D exchange tunneling splittings reported by Zhu et al. [J. Chem. Phys. 139, 214309 (2013)] for N2-D2O in the v2 = 1 region of D2O. Due to the inverted order of the split levels, they measure the sum of the K = 0 and K = 1 tunneling splittings, which is in excellent agreement with our calculated result. Other splittings we predict, in particular those of N2-H2O, may guide future experiments.

  6. Immunomodulation Effects of Schizonepeta tenuifolia Briq. on the IgE-Induced Allergic Model of RBL-2H3 Cells

    Directory of Open Access Journals (Sweden)

    Yi-Hsuan Lin

    2018-01-01

    Full Text Available Schizonepeta tenuifolia (ST Briq. is a traditional herbal medicine commonly used to treat allergic skin diseases, where the inflammation process is closely related to symptom severity. This study aimed to explore the immunomodulatory effect of ST by using immunoglobulin E- (IgE- stimulated RBL-2H3 cell cultures, a common cell line for studying mast cell degranulation and inflammatory cytokine release in vitro. After stimulating the RBL-2H3 cells with IgE, ST at concentrations of 10, 50, or 100 μg/mL was added to the cell cultures. Cell viability, inflammatory cytokines (IL-6, IL-13, IL-4, TNF-α, and IFN-γ, anti-inflammatory cytokine IL-10, and degranulation ability were examined 48 and 72 hours after administration of ST. The markers of inflammation and allergic reaction, IFN-γ, TNF-α, IL-4, and IL-6, were suppressed, especially after treatment with 100 μg/mL ST. However, the anti-inflammation marker IL-10 was also suppressed by ST. Trend analysis showed that a higher ST concentration was associated with lower IFN-γ and TNF-α levels. Moreover, degranulation of RBL-2H3 cells was assessed by measuring the release of β-hexosaminidase, which was suppressed by ST at 10 μg/mL. This study showed an immunomodulatory effect of ST at the cellular level and suggests the role of ST in treating allergic diseases.

  7. CO2/H2O adsorption equilibrium and rates on metal-organic frameworks: HKUST-1 and Ni/DOBDC.

    Science.gov (United States)

    Liu, Jian; Wang, Yu; Benin, Annabelle I; Jakubczak, Paulina; Willis, Richard R; LeVan, M Douglas

    2010-09-07

    Metal-organic frameworks (MOFs) have recently attracted intense research interest because of their permanent porous structures, huge surface areas, and potential applications as novel adsorbents and catalysts. In order to provide a basis for consideration of MOFs for removal of carbon dioxide from gases containing water vapor, such as flue gas, we have studied adsorption equilibrium of CO(2), H(2)O vapor, and their mixtures and also rates of CO(2) adsorption in two MOFs: HKUST-1 (CuBTC) and Ni/DOBDC (CPO-27-Ni or Ni/MOF-74). The MOFs were synthesized via solvothermal methods, and the as-synthesized products were solvent exchanged and regenerated before experiments. Pure component adsorption equilibria and CO(2)/H(2)O binary adsorption equilibria were studied using a volumetric system. The effects of H(2)O adsorption on CO(2) adsorption for both MOF samples were determined, and the results for 5A and NaX zeolites were included for comparison. The hydrothermal stabilities for the two MOFs over the course of repetitive measurements of H(2)O and CO(2)/H(2)O mixture equilibria were also studied. CO(2) adsorption rates from helium for the MOF samples were investigated by using a unique concentration-swing frequency response (CSFR) system. Mass transfer into the MOFs is rapid with the controlling resistance found to be macropore diffusion, and rate parameters were established for the mechanism.

  8. Relations between anisotropic defects, structural evolution, and van der Waals bonding in 2H-NbSe2

    International Nuclear Information System (INIS)

    Gavarri, J.R.; Mokrani, R.; Boulesteix, C.; Vacquier, G.

    1988-01-01

    Correlations between anisotropic defects and van der Waals interactions have been established for the layer compound 2H-NbSe 2 which is investigated by low temperature X-ray diffraction techniques. Thermal expansion coefficients and anisotropic Debye temperatures are determined. A diffraction profile analysis reveals the existence of lattice distortions independent of the temperature. They are due to layer defects. To interpret the structural evolution data, the thermal expansion functions, α a (T) and α c (T) are simulated in the low temperature range which yield the elastic constants and the Grueneisen parameters. Using bond energy models, the Van der Waals nature of interlayer Se-Se interactions is confirmed by a model of thermal expansion of bonds and connected with the C 13 component of the elastic tensor. Such interactions can explain the presence of some layer defects that can be 4H-NbSe 2 nuclei in the 2H host lattice. In addition, no strong change in the Grueneisen parameters is clearly shown to occur at the 35 K transition of 2H-NbSe 2 . (author)

  9. FTIR time-series of biomass burning products (HCN, C2H6, C2H2, CH3OH, and HCOOH at Reunion Island (21° S, 55° E and comparisons with model data

    Directory of Open Access Journals (Sweden)

    D. B. A. Jones

    2012-11-01

    Full Text Available Reunion Island (21° S, 55° E, situated in the Indian Ocean at about 800 km east of Madagascar, is appropriately located to monitor the outflow of biomass burning pollution from Southern Africa and Madagascar, in the case of short-lived compounds, and from other Southern Hemispheric landmasses such as South America, in the case of longer-lived species. Ground-based Fourier transform infrared (FTIR solar absorption observations are sensitive to a large number of biomass burning products. We present in this work the FTIR retrieval strategies, suitable for very humid sites such as Reunion Island, for hydrogen cyanide (HCN, ethane (C2H6, acetylene (C2H2, methanol (CH3OH, and formic acid (HCOOH. We provide their total columns time-series obtained from the measurements during August–October 2004, May–October 2007, and May 2009–December 2010. We show that biomass burning explains a large part of the observed seasonal and interannual variability of the chemical species. The correlations between the daily mean total columns of each of the species and those of CO, also measured with our FTIR spectrometer at Reunion Island, are very good from August to November (R ≥ 0.86. This allows us to derive, for that period, the following enhancement ratios with respect to CO: 0.0047, 0.0078, 0.0020, 0.012, and 0.0046 for HCN, C2H6, C2H2, CH3OH, and HCOOH, respectively. The HCN ground-based data are compared to the chemical transport model GEOS-Chem, while the data for the other species are compared to the IMAGESv2 model. We show that using the HCN/CO ratio derived from our measurements (0.0047 in GEOS-Chem reduces the underestimation of the modeled HCN columns compared with the FTIR measurements. The comparisons between IMAGESv2 and the long-lived species C2H6 and C2H2 indicate that the biomass burning emissions used in the model (from the GFED3 inventory are probably underestimated in the late September–October period for all years of measurements, and

  10. The first 3D malonate bridged copper [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: Structure, properties and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Seguatni, A., E-mail: seguatni@gmail.com [LBPC-INSERM U 698, Institut Galilee, Universite Paris XIII, 99, avenue J. B. Clement 93430, Villetaneuse (France); Fakhfakh, M. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada); Smiri, L.S. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Gressier, P.; Boucher, F. [Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS, 2 rue de la Houssiniere, BP 32229, 44322 Nantes Cedex 3 (France); Jouini, N. [Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada)

    2012-03-15

    A new inorganic-organic compound [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)-malonic acid-H{sub 2}O. Its framework is built up through carboxyl bridged copper where CuO{sub 6} octahedra are elongated with an almost D{sub 4h} symmetry (4+2) due to the Jahn-Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2-300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U{sub eff} value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: the first 3D hybrid organic-inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: Black-Right-Pointing-Pointer A new organic-inorganic material with an unprecedented topology is synthesized. Black-Right-Pointing-Pointer Crystallographic structure is determined using single crystal X-ray diffraction. Black-Right-Pointing-Pointer Electronic structure is obtained from DFT, GGA+U calculation. Black-Right-Pointing-Pointer Framework can be described as formed from CuC{sub 4} tetrahedron sharing four corners. Black-Right-Pointing-Pointer This structure can be classified as an extended diamond structure.

  11. System of Sr(NO sub 2 ) sub 2 -Sr(OH) sub 2 -H sub 2 O at 25 deg C. Sistema Sr(NO sub 2 ) sub 2 -H sub 2 O pri 25 grad C

    Energy Technology Data Exchange (ETDEWEB)

    Popova, T B; Berdyukova, V A; Khutsistova, F M [Kalmytskij Gosudarstvennyj Univ., Ehlista (USSR) Rostovskij-na-Donu Gosudarstvennyj Univ., Rostov-na-Donu (USSR)

    1990-02-01

    Sr(NO{sub 2}){sub 2}-Sr(OH){sub 2}-H{sub 2}O system was investigated by the methods of solubility, density, viscosity, electric conductivity and refractometry. It was established that its compoments form the compound 4Sr(NO{sub 2}){sub 2}xSr(OH){sub 2}x8H{sub 2}O. The compound was separated from solution; its density, decomposition temperature were determined; IR spectra and X-ray patterns of prepared and initial compounds were obtained.

  12. Orbital selectivity causing anisotropy and particle-hole asymmetry in the charge density wave gap of 2 H -TaS2

    Science.gov (United States)

    Zhao, J.; Wijayaratne, K.; Butler, A.; Yang, J.; Malliakas, C. D.; Chung, D. Y.; Louca, D.; Kanatzidis, M. G.; van Wezel, J.; Chatterjee, U.

    2017-09-01

    We report an in-depth angle-resolved photoemission spectroscopy study on 2 H -TaS2 , a canonical incommensurate charge density wave (CDW) system. This study demonstrates that just as in related incommensurate CDW systems, 2 H -TaSe2 and 2 H -NbSe2 , the energy gap (ΔCDW) of 2 H -TaS2 is localized along the K -centered Fermi surface barrels and is particle-hole asymmetric. The persistence of ΔCDW even at temperatures higher than the CDW transition temperature TCDW in 2 H -TaS2 , reflects the similar pseudogap behavior observed previously in 2 H -TaSe2 and 2 H -NbSe2 . However, in sharp contrast to 2 H -NbSe2 , where ΔCDW is nonzero only in the vicinity of a few "hot spots" on the inner K -centered Fermi surface barrels, ΔCDW in 2 H -TaS2 is nonzero along the entirety of both K -centered Fermi surface barrels. Based on a tight-binding model, we attribute this dichotomy in the momentum dependence and the Fermi surface specificity of ΔCDW between otherwise similar CDW compounds to the different orbital orientations of their electronic states that participate in the CDW pairing. Our results suggest that the orbital selectivity plays a critical role in the description of incommensurate CDW materials.

  13. 2H Solid-State NMR Analysis of the Dynamics and Organization of Water in Hydrated Chitosan

    Directory of Open Access Journals (Sweden)

    Fenfen Wang

    2016-04-01

    Full Text Available Understanding water–biopolymer interactions, which strongly affect the function and properties of biopolymer-based tissue engineering and drug delivery materials, remains a challenge. Chitosan, which is an important biopolymer for the construction of artificial tissue grafts and for drug delivery, has attracted extensive attention in recent decades, where neutralization with an alkali solution can substantially enhance the final properties of chitosan films cast from an acidic solution. In this work, to elucidate the effect of water on the properties of chitosan films, we investigated the dynamics and different states of water in non-neutralized (CTS-A and neutralized (CTS-N hydrated chitosan by mobility selective variable-temperature (VT 2H solid-state NMR spectroscopy. Four distinct types of water exist in all of the samples with regards to dynamic behavior. First, non-freezable, rigid and strongly bound water was found in the crystalline domain at low temperatures. The second component consists of weakly bound water, which is highly mobile and exhibits isotropic motion, even below 260 K. Another type of water undergoes well-defined 180° flips around their bisector axis. Moreover, free water is also present in the films. For the CTS-A sample in particular, another special water species were bounded to acetic acid molecules via strong hydrogen bonding. In the case of CTS-N, the onset of motions of the weakly bound water molecules at 260 K was revealed by 2H-NMR spectroscopy. This water is not crystalline, even below 260 K, which is also the major contribution to the flexibility of chitosan chains and thus toughness of materials. By contrast, such motion was not observed in CTS-A. On the basis of the 2H solid-state NMR results, it is concluded that the unique toughness of CTS-N mainly originates from the weakly bound water as well as the interactions between water and the chitosan chains.

  14. High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2

    Science.gov (United States)

    Rangwala, Naseem; Colgan, Sean W. J.; Le Gal, Romane; Acharyya, Kinsuk; Huang, Xinchuan; Lee, Timothy J.; Herbst, Eric; deWitt, Curtis; Richter, Matt; Boogert, Adwin; McKelvey, Mark

    2018-03-01

    We present high spectral resolution observations from 12.96 to 13.33 microns toward Orion IRc2 using the mid-infrared spectrograph, Echelon-Cross-Echelle Spectrograph (EXES), at Stratospheric Observatory for Infrared Astronomy (SOFIA). These observations probe the physical and chemical conditions of the Orion hot core, which is sampled by a bright, compact, mid-infrared background continuum source in the region, IRc2. All 10 of the rovibrational C2H2 transitions expected in our spectral coverage are detected with high signal-to-noise ratios (S/Ns), yielding continuous coverage of the R-branch lines from J = 9–8 to J = 18–17, including both ortho and para species. Eight of these rovibrational transitions are newly reported detections. The isotopologue, 13CCH2, is clearly detected with a high S/N. This enabled a direct measurement of the 12C/13C isotopic ratio for the Orion hot core of 14 ± 1 and an estimated maximum value of 21. We also detected several HCN rovibrational lines. The ortho and para C2H2 ladders are clearly separate, and tracing two different temperatures, 226 K and 164 K, respectively, with a non-equilibrium ortho to para ratio (OPR) of 1.7 ± 0.1. Additionally, the ortho and para V LSR values differ by about 1.8 ± 0.2 km s‑1, while the mean line widths differ by 0.7 ± 0.2 km s‑1, suggesting that these species are not uniformly mixed along the line of sight to IRc2. We propose that the abnormally low C2H2 OPR could be a remnant from an earlier, colder phase, before the density enhancement (now the hot core) was impacted by shocks generated from an explosive event 500 years ago.

  15. Mobile Column Measurements of HCHO, NO2, NH3, and C2H6 in Colorado during FRAPPE

    Science.gov (United States)

    Kille, N.; Volkamer, R. M.; Baidar, S.; Ortega, I.; Sinreich, R.; Hannigan, J. W.; Cooper, O. R.; Nussbaumer, E.; Pfister, G.

    2015-12-01

    Gases from anthropogenic sources have the potential to have a profound impact on air quality. Emissions from large cattle feedlots and ONG (Oil and Natural Gas) sites are comprised of NH3 (ammonia) and C2H6 (ethane) as pollutants. C2H6 contributes to photochemical ozone (O3) production and oxidation production of HCHO (formaldehyde). NH3 is a major source for reactive nitrogen to form particulate matter 2.5, which negatively affects human health. NO2 (nitrogen dioxide), emitted during combustion, is considered a large-scale pollutant and contributes to the formation of O3. Deploying an innovative suite of remote sensing instruments in a mobile laboratory, a Multi Axis Differential Optical Absorption Spectrometer (MAX-DOAS), a UV-Vis Spectrometer, and a Fourier Transform Infrared Spectrometer, we obtain mobile column measurements at high spatial and temporal resolution, 2 seconds for the UV-Vis and IR spectrometers and 20 seconds for the MAX-DOAS. Within the scope of the Front Range Air Pollution and Photochemistry Experiment (FRAPPE) we measure total columns of HCHO, NO2, NH3, and C2H6 using the University of Colorado mobile laboratory. Emissions of urban areas, agriculture, and ONG sites were studied. For the measurement of total columns the solar occultation flux method has been applied. We measured significant variability in the columns. The measurement of total columns allows one to determine the emission flux and source strength when driving a closed box around or upwind and downwind of a source with the mobile laboratory. We present results from select research drives.

  16. Gastric pH and residual volume after 1 and 2 h fasting time for clear fluids in children†.

    Science.gov (United States)

    Schmidt, A R; Buehler, P; Seglias, L; Stark, T; Brotschi, B; Renner, T; Sabandal, C; Klaghofer, R; Weiss, M; Schmitz, A

    2015-03-01

    Current guidelines suggest a fasting time of 2 h for clear fluids, which is often exceeded in clinical practice, leading to discomfort, dehydration and stressful anaesthesia induction to patients, especially in the paediatric population. Shorter fluid fasting might be a strategy to improve patient comfort but has not been investigated yet. This prospective clinical trial compares gastric pH and residual volume after 1 vs 2 h of preoperative clear fluid fasting. Children (1-16 yr, ASA I or II) undergoing elective procedures in general anaesthesia requiring tracheal intubation were randomized into group A with 60 min or B with 120 min preoperative clear fluid fasting. To determine gastric pH and residual volume, the gastric content was sampled in supine, left and right lateral patient position using an oro-gastric tube after intubation. Data are median (interquartile range) for group A or B (PPatient characteristic data were similar between the two groups, except for gender (46/33 males in group A/B; P=0.02). Despite significantly shorter fasting times for clear fluids in group A compared with group B (76/136 min; P<0.001), no significant difference was observed regarding gastric pH [1.43 (1.30-1.56)/1.44 (1.29-1.68), P=0.66] or residual volume [0.43 (0.21-0.84)/0.46 (0.19-0.78) ml kg(-1), P=0.47]. One hour clear fluid fasting does not alter gastric pH or residual volume significantly compared with 2 h fasting. The study was approved by the local ethics committee (KEK-ZH-Nr. 2011-0034) and registered with ClinicalTrials.gov (NCT01516775). © The Author 2014. Published by Oxford University Press on behalf of the British Journal of Anaesthesia. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  17. Detection of HCN and C2H2 in ISO Spectra of Oxygen-Rich AGB Stars

    Science.gov (United States)

    Carbon, Duane F.; Chiar, Jean; Goorvitch, David; Kwak, Dochan (Technical Monitor)

    2002-01-01

    Cool oxygen-rich AGB stars were not expected to have organic molecules like HCN in either their photospheres or circumstellar envelopes (CSEs). The discovery of HCN and CS microwave emission from the shallowest CSE layers of these stars was a considerable surprise and much theoretical effort has been expended in explaining the presence of such organics. To further explore this problem, we have undertaken a systematic search of oxygen-rich AGB stellar spectra in the Infrared Space Observatory (ISO) data archive. Our purposes are to find evidence regarding critical molecular species that could be of value in choosing among the proposed theoretical models, to locate spectral features which might give clues to conditions deeper in the CSEs, and to lay the groundwork for future SIRTF (Space Infrared Telescope Facility) and SOFIA (Stratospheric Observatory for Infrared Astronomy) observations. Using carefully reduced observations, we have detected weak absorption features arising from HCN and possibly C2H2 in a small number of oxygen-rich AGB stars. The most compelling case is NML Cyg which shows both HCN (14 microns) and CO2 (15 microns). VY CMa, a similar star, shows evidence for HCN, but not CO2. Two S-type stars show evidence for the C-H bending transitions: W Aql at 14 microns (HCN) and both W Aql and S Cas at 13.7 microns (C2H2). Both W Aql and S Cas as well as S Lyr, a SC-type star, show 3 micron absorption which may arise from the C-H stretch of HCN and C2H2. In the case of NML Cyg, we show that the HCN and CO2 spectral features are formed in the CSE at temperatures well above those of the outermost CSE layers and derive approximate column densities. In the case of the S-stars, we discuss the evidence for the organic features and their photospheric origin.

  18. Thomas-Reiche-Khun populations in X-CH 3 and X-C 2H 5 series of molecules

    Science.gov (United States)

    Zitto, M. E.; Caputo, M. C.; Ferraro, M. B.; Lazzeretti, P.

    2000-09-01

    Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH 3 and X-C 2H 5 molecules with X=NH 2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the mixed length-acceleration Thomas-Reiche-Khun sum rule, which gives important indications on the reliability of theoretical predictions of IR intensities and leads to the definition of atomic populations. Numerical evidence was found for the additivity and transferability of atomic populations, within the X-substituted alkane series.

  19. Plane-wave and common-translation-factor treatments of He2++H collisions at high velocities

    International Nuclear Information System (INIS)

    Errea, L.F.; Harel, C.; Jouin, H.; Maidagan, J.M.; Mendez, L.; Pons, B.; Riera, A.

    1992-01-01

    We complement previous work that showed that the molecular approach, modified with plane-wave translation factors, is able to reproduce the fall of charge-exchange cross sections in He 2+ +H collisions, by presenting the molecular data, and studying the corresponding mechanism. We test the accuracy of simplifications of the method that have been employed in the literature, and that lead to very simple calculations. We show that the common-translation-factor method is also successful at high nuclear velocities, provided that sufficiently excited states are included in the basis; moreover, it yields a simple picture of the mechanism and a description of ionization processes at high velocities

  20. Practical criterion for the determination of translation factors. II. Application to He2++H(1s) collisions

    International Nuclear Information System (INIS)

    Errea, L.F.; Gomez-Llorente, J.M.; Mendez, L.; Riera, A.

    1985-01-01

    An illustration is reported on the use of the Euclidean norm as a criterion of the quality of translation factors in the molecular model of atomic collisions. The relation between our norm and the deviation vector of Chang and Rapp [J. Chem. Phys. 59, 572 (1973)], and the computational simplicity of the calculation and minimization of the former quantity, are very appealing features of our approach. To show how the norm method can be applied, the He 2+ +H(1s)→He + (2s,2p )+H + reaction is treated

  1. Solvent 1H/2H isotopic effects in the reaction of the L-Tyrosine oxidation catalyzed by Tyrosinase

    International Nuclear Information System (INIS)

    Kozlowska, M.; Kanska, M.

    2006-01-01

    Tyrosinase is well known catalyst in the oxidation of L-Tyrosine to L-DOPA and following oxidation of L-DOPA to dopachinone. The aim of communication is to present the results of studies on the solvent isotopic effects (SIE) in the above reactions for the 1 H/ 2 H in the 3',5' and 2',6' substituted tyrosine. Obtained dependence of the reaction rate on the substrate concentration were applied for optimization of the kinetic parameters, k cat and k cat /K m , in the Michaelis-Menten equation. As a result - better understanding of the L-DOPA creation can be achieved

  2. Flux-line response in 2H-NbSe 2 investigated by means of the vibrating superconductor method

    Science.gov (United States)

    D'Anna, G.; André, M.-O.; Benoit, W.; Rodríguez, E.; Rodríguez, D. S.; Luzuriaga, J.; Wasczak, J. V.

    1993-12-01

    We measure transverse AC losses in the low- and high-amplitude regime of 2H-NbSe 2 single crystals using vibrating superconductor methods. The measurements are sensitive to small deviations of the critical state. The data constitute evidence for a peak effect of the critical current as a function of the temperature in this compound. We construct in the H- T phase diagram the “peak-effect” line which is supposed to mark an abrupt cross-over in the vortex-pinning regime.

  3. Oxidation Properties of Nitrogen-Doped Silicon Films Deposited from Si2H6 and NH3

    Science.gov (United States)

    Scheid, Emmanuel; Boyer, Pierre; Samitier, Josep; Hassani, Ahmed

    1994-03-01

    Si2H6/NH3 gas mixture was employed to obtain, by low-pressure chemical vapor deposition (LPCVD) at low temperature, nitrogen-doped silicon (NIDOS) films with various N/Si ratios. Thermal oxide was grown in dry oxygen at 900°C and 1100°C on NIDOS films. The result indicates that the nitrogen content of NIDOS films, assessed by X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR), greatly influences their oxidation rate.

  4. Zero-field NMR study on a spin glass: iron-doped 2H-niobium diselenide

    International Nuclear Information System (INIS)

    Chen, M.C.

    1982-01-01

    Spin echoes are used to study the 93 Nb NQR in 2H-NbSe 2 Fe/sub x/. Measured are (intensity) x (temperature), and T/sub 1P/ (spin-lattice relaxation parameter) and T 2 (spin-spin relaxation time) as a function of temperature. Data reveal dramatic differences between non-spin glass samples (x = 0, 0.25%, 1% and 5%) and spin glass samples (x = 8%, 10% and 12%). All of the NQR results and the model calculation of the correlation times of Fe spins are best described by the phase transition picture of spin glasses

  5. Experimental study of exclusive $^2$H$(e,e^\\prime p)n$ reaction mechanisms at high $Q^2$

    Energy Technology Data Exchange (ETDEWEB)

    Kim Egiyan; Gegham Asryan; Nerses Gevorgyan; Keith Griffioen; Jean Laget; Sebastian Kuhn; Gary Adams; Moscov Amaryan; Pawel Ambrozewicz; Marco Anghinolfi; Gerard Audit; Harutyun AVAKIAN; Harutyun Avakian; Hovhannes Baghdasaryan; Nathan Baillie; Jacques Ball; Nathan Baltzell; Steve Barrow; Vitaly Baturin; Marco Battaglieri; Ivan Bedlinski; Ivan Bedlinskiy; Mehmet Bektasoglu; Matthew Bellis; Nawal Benmouna; Barry Berman; Angela Biselli; Lukasz Blaszczyk; Sylvain Bouchigny; Sergey Boyarinov; Robert Bradford; Derek Branford; William Briscoe; William Brooks; Stephen Bueltmann; Volker Burkert; Cornel Butuceanu; John Calarco; Sharon Careccia; Daniel Carman; Antoine Cazes; Shifeng Chen; Philip Cole; Patrick Collins; Philip Coltharp; Dieter Cords; Pietro Corvisiero; Donald Crabb; Volker Crede; John Cummings; Natalya Dashyan; Rita De Masi; Raffaella De Vita; Enzo De Sanctis; Pavel Degtiarenko; Haluk Denizli; Lawrence Dennis; Alexandre Deur; Kahanawita Dharmawardane; Richard Dickson; Chaden Djalali; Gail Dodge; Joseph Donnelly; David Doughty; Michael Dugger; Steven Dytman; Oleksandr Dzyubak; Hovanes Egiyan; Lamiaa Elfassi; Latifa Elouadrhiri; Paul Eugenio; Renee Fatemi; Gleb Fedotov; Gerald Feldman; Robert Feuerbach; Robert Fersch; Michel Garcon; Gagik Gavalian; Gerard Gilfoyle; Kevin Giovanetti; Francois-Xavier Girod; John Goetz; Atilla Gonenc; Christopher Gordon; Ralf Gothe; Michel Guidal; Matthieu Guillo; Hayko Guler; Lei Guo; Vardan Gyurjyan; Cynthia Hadjidakis; Kawtar Hafidi; Hayk Hakobyan; Rafael Hakobyan; Charles Hanretty; John Hardie; F. Hersman; Kenneth Hicks; Ishaq Hleiqawi; Maurik Holtrop; Charles Hyde-Wright; Yordanka Ilieva; David Ireland; Boris Ishkhanov; Eugeny Isupov; Mark Ito; David Jenkins; Hyon-Suk Jo; Kyungseon Joo; Henry Juengst; Narbe Kalantarians; James Kellie; Mahbubul Khandaker; Wooyoung Kim; Andreas Klein; Franz Klein; Alexei Klimenko; Mikhail Kossov; Zebulun Krahn; Laird Kramer; V. Kubarovsky; Joachim Kuhn; Sergey Kuleshov; Jeff Lachniet; Jorn Langheinrich; David Lawrence; Ji Li; Kenneth Livingston; Haiyun Lu; Marion MacCormick; Claude Marchand; Nikolai Markov; Paul Mattione; Simeon McAleer; Bryan McKinnon; John McNabb; Bernhard Mecking; Surik Mehrabyan; Joseph Melone; Mac Mestayer; Curtis Meyer; Tsutomu Mibe; Konstantin Mikhaylov; Ralph Minehart; Marco Mirazita; Rory Miskimen; Viktor Mokeev; Kei Moriya; Steven Morrow; Maryam Moteabbed; James Mueller; Edwin Munevar Espitia; Gordon Mutchler; Pawel Nadel-Turonski; Rakhsha Nasseripour; Silvia Niccolai; Gabriel Niculescu; Maria-Ioana Niculescu; Bogdan Niczyporuk; Megh Niroula; Rustam Niyazov; Mina Nozar; Grant O' Rielly; Mikhail Osipenko; Alexander Ostrovidov; Kijun Park; Evgueni Pasyuk; Craig Paterson; Sergio Pereira; Joshua Pierce; Nikolay Pivnyuk; Dinko Pocanic; Oleg Pogorelko; Sergey Pozdnyakov; Barry Preedom; John Price; Yelena Prok; Dan Protopopescu; Brian Raue; Gregory Riccardi; Giovanni Ricco; Marco Ripani; Barry Ritchie; Federico Ronchetti; Guenther Rosner; Patrizia Rossi; Franck Sabatie; Julian Salamanca; Carlos Salgado; Joseph Santoro; Vladimir Sapunenko; Reinhard Schumacher; Vladimir Serov; Youri Sharabian; Nikolay Shvedunov; Alexander Skabelin; Elton Smith; Lee Smith; Daniel Sober; Daria Sokhan; Aleksey Stavinskiy; Samuel Stepanyan; Stepan Stepanyan; Burnham Stokes; Paul Stoler; Steffen Strauch; Mauro Taiuti; David Tedeschi; Ulrike Thoma; Avtandil Tkabladze; Svyatoslav Tkachenko; Luminita Todor; Clarisse Tur; Maurizio Ungaro; Michael Vineyard; Alexander Vlassov; Daniel Watts; Lawrence Weinstein; Dennis Weygand; M. Williams; Elliott Wolin; Michael Wood; Amrit Yegneswaran; Lorenzo Zana; Jixie Zhang; Bo Zhao; Zhiwen Zhao

    2007-06-01

    The reaction {sup 2}H(e,e{prime} p)n has been studied with full kinematic coverage for photon virtuality 1.75 < 5.5 {approx} GeV{sup 2}. Comparisons of experimental data with theory indicate that for very low values of neutron recoil momentum (p{sub n} < 100 MeV/c) the neutron is primarily a spectator and the reaction can be described by the plane-wave impulse approximation. For 100 < 750 MeV/c proton-neutron rescattering dominates the cross section, while {Delta} production followed by the N{Delta} {yields} NN transition is the primary contribution at higher momenta.

  6. Practical criterion for the determination of translation factors. II. Application to He/sup 2 +/+H(1s) collisions

    Energy Technology Data Exchange (ETDEWEB)

    Errea, L.F.; Gomez-Llorente, J.M.; Mendez, L.; Riera, A.

    1985-10-01

    An illustration is reported on the use of the Euclidean norm as a criterion of the quality of translation factors in the molecular model of atomic collisions. The relation between our norm and the deviation vector of Chang and Rapp (J. Chem. Phys. 59, 572 (1973)), and the computational simplicity of the calculation and minimization of the former quantity, are very appealing features of our approach. To show how the norm method can be applied, the He/sup 2 +/+H(1s)..-->..He/sup +/(2s,2p )+H/sup +/ reaction is treated.

  7. Determination of Isotopic Abundance of 2H, 13C, 18O, and 37Cl in Biofield Energy Treated Dichlorophenol Isomers

    OpenAIRE

    Branton, Alice; Trivedi, Dahryn; Nayak, Gopal; Trivedi, Mahendra; Saikia, Gunin; Jana, Snehasis

    2016-01-01

    2,4-Dichlorophenol (2,4-DCP) and 2,6-dichlorophenol (2,6-DCP) are two isomers of dichlorophenols, have been used as preservative agents for wood, paints, vegetable fibers and as intermediates in the production of pharmaceuticals and dyes. The aim of the study was to evaluate the impact of biofield energy treatment on the isotopic abundance ratios of 2H/1H or 13C/12C, and 18O/16O or 37Cl/35Cl, in dichlorophenol isomers using gas chromatography-mass spectrometry (GC-MS). The 2,4-DCP and 2,6-DCP...

  8. Synthesis of benzimidazoles by PIDA-promoted direct C(sp2)-H imidation of N-arylamidines.

    Science.gov (United States)

    Huang, Jinbo; He, Yimiao; Wang, Yong; Zhu, Qiang

    2012-10-29

    A metal-free synthesis of diversified benzimidazoles from N-arylamidines through a phenyliodine(III) diacetate (PIDA) promoted intramolecular direct C(sp(2))-H imidation has been developed. The reaction proceeds smoothly at 0 °C or ambient temperature to provide the desired products in good to excellent yields. The synthesis of 2-alkyl- or 2-alkyl-fused benzimidazoles, which are generally inaccessible by similar Pd- or Cu-catalyzed approaches, can also be achieved. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Synthesis, structural and antibacterial study of new silver complex with 3-acetyl-2H chromene-2-one

    Directory of Open Access Journals (Sweden)

    Z. Ali

    2017-01-01

    Full Text Available A new silver complex [Ag(C11H8O32]NO3 was synthesized by the reaction of silver nitrateand coumarin based ligand (3-acetyl-2H-chromene-2-one through solution method. The product was characterized using different analytical techniques like melting point, Infrared spectroscopy, Raman spectroscopy, powder X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, atomic absorption spectroscopy and mass spectrometry. An antibacterial study of the complex was also studied for its possible use in medical treatment.

  10. Higgs-mode radiance and charge-density-wave order in 2 H -NbSe2

    Science.gov (United States)

    Grasset, Romain; Cea, Tommaso; Gallais, Yann; Cazayous, Maximilien; Sacuto, Alain; Cario, Laurent; Benfatto, Lara; Méasson, Marie-Aude

    2018-03-01

    Despite being usually considered two competing phenomena, charge-density wave and superconductivity coexist in few systems, the most emblematic one being the transition-metal dichalcogenide 2 H -NbSe2 . This unusual condition is responsible for specific Raman signatures across the two phase transitions in this compound. While the appearance of a soft phonon mode is a well-established fingerprint of the charge-density-wave order, the nature of the sharp subgap mode emerging below the superconducting temperature is still under debate. In this work we use external pressure as a knob to unveil the delicate interplay between the two orders, and consequently the nature of the superconducting mode. Thanks to an advanced extreme-conditions Raman technique, we are able to follow the pressure evolution and the simultaneous collapse of the two intertwined charge-density-wave and superconducting modes. The comparison with microscopic calculations in a model system supports the Higgs-type nature of the superconducting mode and suggests that charge-density wave and superconductivity in 2 H -NbSe2 involve mutual electronic degrees of freedom. These findings fill the knowledge gap on the electronic mechanisms at play in transition-metal dichalcogenides, a crucial step to fully exploit their properties in few-layer systems optimized for device applications.

  11. A new approach to mixed H2/H infinity controller synthesis using gradient-based parameter optimization methods

    Science.gov (United States)

    Ly, Uy-Loi; Schoemig, Ewald

    1993-01-01

    In the past few years, the mixed H(sub 2)/H-infinity control problem has been the object of much research interest since it allows the incorporation of robust stability into the LQG framework. The general mixed H(sub 2)/H-infinity design problem has yet to be solved analytically. Numerous schemes have considered upper bounds for the H(sub 2)-performance criterion and/or imposed restrictive constraints on the class of systems under investigation. Furthermore, many modern control applications rely on dynamic models obtained from finite-element analysis and thus involve high-order plant models. Hence the capability to design low-order (fixed-order) controllers is of great importance. In this research a new design method was developed that optimizes the exact H(sub 2)-norm of a certain subsystem subject to robust stability in terms of H-infinity constraints and a minimal number of system assumptions. The derived algorithm is based on a differentiable scalar time-domain penalty function to represent the H-infinity constraints in the overall optimization. The scheme is capable of handling multiple plant conditions and hence multiple performance criteria and H-infinity constraints and incorporates additional constraints such as fixed-order and/or fixed structure controllers. The defined penalty function is applicable to any constraint that is expressible in form of a real symmetric matrix-inequity.

  12. Crankshafts: using simple, flat C2h-symmetric molecules to direct the assembly of chiral 2D nanopatterns.

    Science.gov (United States)

    Zhou, Hui; Wuest, James D

    2013-06-18

    Linear D2h-symmetric bisisophthalic acids 1 and 2 and related substances have well-defined flattened structures, high affinities for graphite, and strong abilities to engage in specific intermolecular interactions. Their adsorption produces characteristic nanopatterns that reveal how 2D molecular organization can be controlled by reliable interadsorbate interactions such as hydrogen bonds when properly oriented by molecular geometry. In addition, the behavior of these compounds shows how large-scale organization can be obstructed by programming molecules to associate strongly according to competing motifs that have similar stability and can coexist smoothly without creating significant defects. Analogous new bisisophthalic acids 3a and 4a have similar associative properties, and their unique C2h-symmetric crankshaft geometry gives them the added ability to probe the poorly understood effect of chirality on molecular organization. Their adsorption shows how nanopatterns composed predictably of a single enantiomer can be obtained by depositing molecules that can respect established rules of association only by accepting neighbors of the same configuration. In addition, an analysis of the adsorption of crankshaft compounds 3a and 4a and their derivatives by STM reveals directly on the molecular level how kinetics and thermodynamics compete to control the crystallization of chiral compounds. In such ways, detailed studies of the adsorption of properly designed compounds on surfaces are proving to be a powerful way to discover and test rules that broadly govern molecular organization in both 2D and 3D.

  13. Affordable uniform isotope labeling with {sup 2}H, {sup 13}C and {sup 15}N in insect cells

    Energy Technology Data Exchange (ETDEWEB)

    Sitarska, Agnieszka; Skora, Lukasz; Klopp, Julia; Roest, Susan; Fernández, César; Shrestha, Binesh; Gossert, Alvar D., E-mail: alvar.gossert@novartis.com [Novartis Institutes for BioMedical Research (Switzerland)

    2015-06-15

    For a wide range of proteins of high interest, the major obstacle for NMR studies is the lack of an affordable eukaryotic expression system for isotope labeling. Here, a simple and affordable protocol is presented to produce uniform labeled proteins in the most prevalent eukaryotic expression system for structural biology, namely Spodoptera frugiperda insect cells. Incorporation levels of 80 % can be achieved for {sup 15}N and {sup 13}C with yields comparable to expression in full media. For {sup 2}H,{sup 15}N and {sup 2}H,{sup 13}C,{sup 15}N labeling, incorporation is only slightly lower with 75 and 73 %, respectively, and yields are typically twofold reduced. The media were optimized for isotope incorporation, reproducibility, simplicity and cost. High isotope incorporation levels for all labeling patterns are achieved by using labeled algal amino acid extracts and exploiting well-known biochemical pathways. The final formulation consists of just five commercially available components, at costs 12-fold lower than labeling media from vendors. The approach was applied to several cytosolic and secreted target proteins.

  14. Degradation of Pentachlorophenol in Aqueous Solution by the UV/ZrO 2 /H 2 O 2 Photocatalytic Process

    Directory of Open Access Journals (Sweden)

    Mohammad Reza Samarghandi

    2015-12-01

    Full Text Available Pentachlorophenol (PCP, which is one of the resistant phenolic compounds, has been classified in the category of EPA’s priority pollutants due to its high toxicity and carcinogenic potential. Therefore, its removal from water and wastewater is very important. Various methods have been studied for removing the compound, among which advanced oxidation processes (AOPs have attracted much attention because of ease of application and high efficiency. Thus the aim of this study was to investigate the efficiency of the UV/ZrO2/H2O2 process, as an AOP, for PCP removal from aquatic environments. The effects of several parameters such as ultraviolet (UV exposure time, initial PCP concentration, pH, concentration of zirconium dioxide (ZrO2 nanoparticles, and H2O2 concentration were studied. Kinetics of the reaction was also detected. The concentration of the stated materials in the samples was determined using a spectrophotometer at 500 nm. The results showed that the highest efficiency (approximately 100% was reached at optimized conditions of pH 6, contact time of 30 minutes, initial PCP concentration of 20 mg/L, the nanoparticles concentration of 0.1 g/L and H2O2 concentration of 14.7 mM/L. Also, the process followed the first order kinetics reaction. The obtained results illustrated that the UV/ZrO2/H2O2 process has a high ability in removing PCP.

  15. Synthesis and Biological Evaluation of 2H-Indazole Derivatives: Towards Antimicrobial and Anti-Inflammatory Dual Agents

    Directory of Open Access Journals (Sweden)

    Jaime Pérez-Villanueva

    2017-10-01

    Full Text Available Indazole is considered a very important scaffold in medicinal chemistry. It is commonly found in compounds with diverse biological activities, e.g., antimicrobial and anti-inflammatory agents. Considering that infectious diseases are associated to an inflammatory response, we designed a set of 2H-indazole derivatives by hybridization of cyclic systems commonly found in antimicrobial and anti-inflammatory compounds. The derivatives were synthesized and tested against selected intestinal and vaginal pathogens, including the protozoa Giardia intestinalis, Entamoeba histolytica, and Trichomonas vaginalis; the bacteria Escherichia coli and Salmonella enterica serovar Typhi; and the yeasts Candida albicans and Candida glabrata. Biological evaluations revealed that synthesized compounds have antiprotozoal activity and, in most cases, are more potent than the reference drug metronidazole, e.g., compound 18 is 12.8 times more active than metronidazole against G. intestinalis. Furthermore, two 2,3-diphenyl-2H-indazole derivatives (18 and 23 showed in vitro growth inhibition against Candida albicans and Candida glabrata. In addition to their antimicrobial activity, the anti-inflammatory potential for selected compounds was evaluated in silico and in vitro against human cyclooxygenase-2 (COX-2. The results showed that compounds 18, 21, 23, and 26 display in vitro inhibitory activity against COX-2, whereas docking calculations suggest a similar binding mode as compared to rofecoxib, the crystallographic reference.

  16. EELS study of the inverse martensitic transformation of 2H and 18R Cu-Al-Zn alloys

    International Nuclear Information System (INIS)

    Espinosa-Magana, F.; Ochoa-Lara, M.T.; Lovey, F.; Flores-Zuniga, H.; Rios-Jara, D.

    2010-01-01

    Changes in 3d states occupancy associated with the inverse martensitic transformation in two samples of Cu-Al-Zn alloys with 2H and 18R martensitic structures were investigated by electron energy loss spectroscopy (EELS). The Cu L 2,3 white-lines intensities, which reflect the unoccupied density of states in 3d bands, were measured in situ, during the phase transformation in both the martensite and austenite phases. We find that the white-lines intensity decreases during the inverse transformation, when going from martensite to austenite. Even though the initial 3d occupation numbers in 2H and 18R martensitic structures are different, after the transformation, the 3d occupation numbers in the now austenitic structure have decreased in both samples, indicating that some electrons left Cu 3d bands during phase transformation. Interestingly enough, the occupation numbers in the final phases, which have the same structure, reach the same value, indicating that changes in EELS spectra are a consequence of structural changes.

  17. Auto-inducing media for uniform isotope labeling of proteins with 15N, 13C and 2H

    International Nuclear Information System (INIS)

    Guthertz, Nicolas; Klopp, Julia; Winterhalter, Aurélie; Fernández, César; Gossert, Alvar D.

    2015-01-01

    Auto-inducing media for protein expression offer many advantages like robust reproducibility, high yields of soluble protein and much reduced workload. Here, an auto-inducing medium for uniform isotope labelling of proteins with 15 N, 13 C and/or 2 H in E. coli is presented. So far, auto-inducing media have not found widespread application in the NMR field, because of the prohibitively high cost of labeled lactose, which is an essential ingredient of such media. Here, we propose using lactose that is only selectively labeled on the glucose moiety. It can be synthesized from inexpensive and readily available substrates: labeled glucose and unlabeled activated galactose. With this approach, uniformly isotope labeled proteins were expressed in unattended auto-inducing cultures with incorporation of 13 C, 15 N of 96.6 % and 2 H, 15 N of 98.8 %. With the present protocol, the NMR community could profit from the many advantages that auto-inducing media offer

  18. Unexpected {delta}{sup 18}O and {delta}{sup 2}H Variability of Groundwater in the Eastern Paris Basin

    Energy Technology Data Exchange (ETDEWEB)

    Gourcy, L.; Petelet-Giraud, E. [BRGM Service EAU, Orleans (France)

    2013-07-15

    The Paris Basin covers about one-third of the total surface area of France. In 2009, two campaigns sampling 25 boreholes tapping Tertiary aquifers were carried out in the Basin. These aquifers are recharged at a similar altitude and the groundwater age is too young to have registered climate change. In the past, regional studies included the use of isotopes to understand groundwater origin and dynamics. Both {delta}{sup 18}O and {delta}{sup 2}H as well as ages (CFC/SF{sub 6)} and chemical components were determined in all collected samples. A noticeable stable isotope 'anomaly' appears in the south-western part of the Basin, where the average {delta}{sup 18}O and {delta}{sup 2}H values are more depleted and do not fit the pattern given by the continental effect in this area. A regional particularity of the spatial distribution of such isotopes in precipitation may be possible, but should be confirmed by additional work. (author)

  19. Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties.

    Science.gov (United States)

    Wu, Yanbing; Huang, Zongyu; Liu, Huating; He, Chaoyu; Xue, Lin; Qi, Xiang; Zhong, Jianxin

    2018-06-15

    We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.

  20. Electrical properties and conduction mechanism of [C2H5NH3]2CuCl4 compound

    Science.gov (United States)

    Mohamed, C. Ben; Karoui, K.; Jomni, F.; Guidara, K.; Rhaiem, A. Ben

    2015-02-01

    The [(C2H5)NH3]2CuCl4 compound was prepared and characterized by several technique: the X-ray powder diffraction confirms the purity of the synthetized compound, the differential scanning calorimetric show several phase transitions at 236 K, 330 K, 357 K and 371 K, the dialectical properties confirms the ferroelectric-paraelectric phase transition at 238 K, which is reported by V. Kapustianyk et al. (2007) [1]. The two semi-circles observed in the complex impedance identify the presence of the grain interior and grain boundary contributions to the electrical response in this material. The equivalent circuit is modeled by a combination series of two parallel RP-CPE circuits. The temperature dependence of the alternative current conductivity (σg) and direct current conductivity (σdc) confirm the observed transitions in the calorimetric study. The (AC) electrical conduction in [(C2H5)NH3]2CuCl4 was studied by two processes that can be attributed to a hopping transport mechanism: the non-overlapping small polaron tunneling (NSPT) model in phase III and the correlated barrier hopping (CBH) model in phases I, II, IV, V and VI.

  1. Weather resistance of CaSO4 ṡ 1/2H2O-based sand-fixation material

    Science.gov (United States)

    Liu, Xin; Tie, Shengnian

    2017-07-01

    Searching for an economical and effective sand-fixing material and technology is of great importance in Northwest China. This paper described the use of a semihydrated gypsum-(CaSO4 ṡ 1/2H2O-)based composite as a sand-fixing material. Its morphology and composition were characterized by SEM, and its water resistance, freezing-thawing resistance and wind erosion resistance were tested in the field. The results indicated that semihydrated gypsum-(CaSO4 ṡ 1/2H2O-)based sand-fixing composite has good water resistance and water-holding capacity. Its strength is maintained at 1.42 MPa after 50 freezing and thawing cycles, and its wind erosion increases with increasing wind speed and slope. Its compressive strength starts to decrease after nine months of field tests with no change in appearance, but it still satisfies the requirements of fixation technology. This sand-fixing material should have wide application owing to its good weather resistance.

  2. Highly Efficient Thin-Film Transistor via Cross-Linking of 1T Edge Functional 2H Molybdenum Disulfides.

    Science.gov (United States)

    Lee, Hanleem; Bak, Sora; An, Sung-Jin; Kim, Jung Ho; Yun, Eunbhin; Kim, Meeree; Seo, Sohyeon; Jeong, Mun Seok; Lee, Hyoyoung

    2017-12-26

    Thin-film transistors (TFTs) have received great attention for their use in lightweight, large area, and wearable devices. However, low crystalline materials and inhomogeneous film formation limit the realization of high-quality electrical properties for channels in commercial TFTs, especially for flexible electronics. Here, we report a field-effect TFT fabricated via cross-linking of edge-1T basal-2H MoS 2 sheets that are prepared by edge functional exfoliation of bulk MoS 2 with soft organic exfoliation reagents. For edge functional exfoliation, the electrophilic 4-carboxy-benzenediazonium used as the soft organic reagent attacks the nucleophilic thiolates exposed at the edge of the bulk MoS 2 with the help of an amine catalyst, resulting in 1T edge-functional HOOC-benzene-2H basal MoS 2 nanosheets (e-MoS 2 ). The cross-linking via hydrogen bonding of the negatively charged HOOC of the e-MoS 2 sheets with the help of a cationic polymer, polydiallyldimethylammonium chloride, results in a good film formation for a channel of the solution processing TFT. The TFT exhibits an extremely high mobility of 170 cm 2 /(V s) at 1 V (on/off ratio of 10 6 ) on SiO 2 /Si substrate and also a high mobility of 36.34 cm 2 /(V s) (on/off ratio of 10 3 ) on PDMS/PET substrate.

  3. Relaxation of IGF2/H19 imprinting in Wilms tumour is associated with a switch in DNA methylation

    Energy Technology Data Exchange (ETDEWEB)

    Reeve, A.E.; Taniguchi, T.; Sullivan, M.J.; Ogawa, O. [Univ. of Otago, Dunedin (New Zealand)

    1994-09-01

    We and others have recently shown that the normal imprinting of the insulin-like growth factor 2 (IGF2) gene is disrupted in Wilms tumor. The process of relaxation of IGF2 imprinting leads to the activation of transcription of the normally silent maternally inherited IGF2 allele such that both alleles of the IGF2 gene are transcribed. Relaxation of IGF2 imprinting has also been detected as a constitutional event in patients with the Beckwith-Wiedemann syndrom and a patient with gigantism and Wilms tumor. We have now shown that in Wilms tumors in which imprinting is relaxed, IGF2 is transcribed from the maternal allele and there is a concomitant transcriptional inactivation of the H19 maternal allele. Furthermore, the patterns of methylation of the IGF2 and H19 gene are reversed on the maternal chromosome. Relaxation of imprinting in Wilms tumors appear, therefore, to be associated with a switch in gene expression and methylation at the IGF2/H19 locus. The data supports the notion of a disrupted IGF2/H19 imprinting switch in Wilms tumor.

  4. Newly calculated absolute cross-section for the electron-impact ionization of C2H2+

    International Nuclear Information System (INIS)

    Deutsch, H.; Becker, K.; Defrance, P.; Probst, M.; Mark, T.D.; Limtrakul, J.

    2006-01-01

    New measurements of the cross-section for electron impact ionization of the molecular ion C 2 H 2 + have been carried out recently. These data differ significantly from earlier data, because cross-sections corresponding to all the possible dissociative ionization processes were determined. The new data in conjunction with the significant discrepancies between the earlier data and the results of various calculations, which disagreed among themselves by a factor of 3, motivated a renewed attempt to apply the semi-classical Deutsch-Mark (DM) formalism to the calculation of the absolute electron-impact ionization cross-section of this molecular ion. A quantum chemical molecular orbital population analysis for both the neutral molecule and the ion revealed that in the case of C 2 H 2 + the singly occupied molecular orbital (i.e. the 'missing' electron) is highly localized near the site of a C atom in the molecule. This information is explicitly incorporated in our formalism. The results obtained by taking the ionic character directly into account are in excellent agreement with the recent experimental data. (authors)

  5. X-ray diffraction study of stacking faults in a single crystal of 2H SiC

    International Nuclear Information System (INIS)

    Pandey, D.; Krishna, P.

    1977-01-01

    The nature of random stacking faults in a heavily disordered single crystal of 2H SiC has been investigated by studying the broadening of x-ray diffraction maxima. The intensity distribution along the 10.1 reciprocal lattice row was recorded on a four-circle, computer-controlled single crystal diffractometer. The 10.1 reflections with 1 even were found to be considerably broadened showing that the stacking faults present are predominantly intrinsic faults ( both growth and deformation faults). A careful study of the half-width values of different 10.1 reflections revealed that the fault probabilities are large. Exact expressions for the diffracted intensity and the observable diffraction effects were obtained and these were then used to calculate the deformation and growth fault probabilities which were found to be 0.20 and 0.11 respectively. It is suggested that several deformation fault configurations result from a clustering of growth faults. The results obtained are compared with those obtained for 2H ZnS crystals. (author)

  6. EELS study of the inverse martensitic transformation of 2H and 18R Cu-Al-Zn alloys

    Energy Technology Data Exchange (ETDEWEB)

    Espinosa-Magana, F., E-mail: francisco.espinosa@cimav.edu.m [Centro de Investigacion en Materiales Avanzados, S.C., Laboratorio Nacional de Nanotecnologia, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109 (Mexico); Ochoa-Lara, M.T. [Centro de Investigacion en Materiales Avanzados, S.C., Laboratorio Nacional de Nanotecnologia, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109 (Mexico); Lovey, F. [Centro Atomico Bariloche, 8300 S.C. de Bariloche (Argentina); Flores-Zuniga, H. [Universidad Autonoma de Zacatecaa, Av. Lopez Velarde 801, Zacatecas, Zac. 98060 (Mexico); Rios-Jara, D. [Instituto Potosino de Investigacion Cientifica y Tecnologica, Camino a la Presa San Jose 2055, San luis Potosi, S.L.P. 78126 (Mexico)

    2010-01-01

    Changes in 3d states occupancy associated with the inverse martensitic transformation in two samples of Cu-Al-Zn alloys with 2H and 18R martensitic structures were investigated by electron energy loss spectroscopy (EELS). The Cu L{sub 2,3} white-lines intensities, which reflect the unoccupied density of states in 3d bands, were measured in situ, during the phase transformation in both the martensite and austenite phases. We find that the white-lines intensity decreases during the inverse transformation, when going from martensite to austenite. Even though the initial 3d occupation numbers in 2H and 18R martensitic structures are different, after the transformation, the 3d occupation numbers in the now austenitic structure have decreased in both samples, indicating that some electrons left Cu 3d bands during phase transformation. Interestingly enough, the occupation numbers in the final phases, which have the same structure, reach the same value, indicating that changes in EELS spectra are a consequence of structural changes.

  7. Study of the 2H(p,γ)3He reaction in the BBN energy range at LUNA

    Science.gov (United States)

    Trezzi, Davide; LUNA Collaboration

    2018-01-01

    Using Big Bang Nucleosynthesis with the recent cosmological parameters obtained by the Planck collaboration, a primordial deuterium abundance value D/H = (2.65 ± 0.07) × 10-5 is obtained. This one is a little bit in tension with astronomical observations on metal- poor damped Lyman alpha systems where D/H = (2.53 ± 0.04) × 105. In order to reduce the BBN calculation uncertainty, a measurement of the 2H(p,γ)3He cross section in the energy range 10-300 keV with a 3% accuracy is thus desirable. Thanks to the low background of the underground Gran Sasso Laboratories, and to the experience accumulated in more than twenty years of scientific activity, LUNA (Laboratory for Underground Nuclear Astrophysics) planned to measure the 2H(p,γ)3He fusion cross section at the BBN energy range in 2015-2016. A feasibility test of the measurement has been recently performed at LUNA. In this paper, the results obtained will be shown. Possible cosmological outcomes from the future LUNA data will be also discussed.

  8. Observation of non-chemical equilibrium effect on Ar-CO2-H2 thermal plasma model by changing pressure

    International Nuclear Information System (INIS)

    Al-Mamun, Sharif Abdullah; Tanaka, Yasunori; Uesugi, Yoshihiko

    2009-01-01

    The authors developed a two-dimensional one-temperature chemical non-equilibrium (1T-NCE) model of Ar-CO 2 -H 2 inductively coupled thermal plasmas (ICTP) to investigate the effect of pressure variation. The basic concept of one-temperature model is the assumption and treatment of the same energy conservation equation for electrons and heavy particles. The energy conservation equations consider reaction heat effects and energy transfer among the species produced as well as enthalpy flow resulting from diffusion. Assuming twenty two (22) different particles in this model and by solving mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from hundred and ninety eight (198) chemical reactions, chemical non-equilibrium effects were taken into account. Transport and thermodynamic properties of Ar-CO 2 -H 2 thermal plasmas were self-consistently calculated using the first-order approximation of the Chapman-Enskog method. Finally results obtained at atmospheric pressure (760 Torr) and at reduced pressure (500, 300 Torr) were compared with results from one-temperature chemical equilibrium (1T-CE) model. And of course, this comparison supported discussion of chemical non-equilibrium effects in the inductively coupled thermal plasmas (ICTP).

  9. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce, Nd

    International Nuclear Information System (INIS)

    De Almeida, Lucie; Grandjean, Stephane; Abraham, Francis; Rivenet, Murielle; Patisson, Fabrice

    2014-01-01

    New hydrazinium lanthanide oxalates N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce (Ce-H_yO_x) and Nd (Nd- H_yO_x), were synthesized by hydrothermal reaction at 150 C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2_1/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Angstroms, β = 116.638(4) degrees, V = 2021.4(7) Angstroems"3, Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO_9 and NdO_8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm"-"1 confirms the coordination of N_2H_5"+ to the metal. These polyhedra are connected through μ"2 and μ"3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-H_yO_x) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO_2 and Ce_0_._5Nd_0_._5O_1_._7_5 are formed at low temperature from Ce-H_yO_x and CeNd-H_yO_x, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxy-mono-cyanamides Ln_2O_2CN_2 are formed. (authors)

  10. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce, Nd.

    Science.gov (United States)

    De Almeida, Lucie; Grandjean, Stéphane; Rivenet, Murielle; Patisson, Fabrice; Abraham, Francis

    2014-03-28

    New hydrazinium lanthanide oxalates N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce (Ce-HyOx) and Nd (Nd-HyOx), were synthesized by hydrothermal reaction at 150 °C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2₁/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Å, β = 116.638(4)°, V = 2021.4(7) Å(3), Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO9 and NdO8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm(-1) confirms the coordination of N2H5(+) to the metal. These polyhedra are connected through μ2 and μ3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-HyOx) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO2 and Ce(0.5)Nd(0.5)O(1.75) are formed at low temperature from Ce-HyOx and CeNd-HyOx, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxymonocyanamides Ln2O2CN2 are formed.

  11. Quantum state-to-state dynamics for the quenching process of Br(2P1/2) + H2(v(i) = 0, 1, j(i) = 0).

    Science.gov (United States)

    Xie, Changjian; Jiang, Bin; Xie, Daiqian; Sun, Zhigang

    2012-03-21

    Quantum state-to-state dynamics for the quenching process Br((2)P(1/2)) + H(2)(v(i) = 0, 1, j(i) = 0) → Br((2)P(3/2)) + H(2)(v(f), j(f)) has been studied based on two-state model on the recent coupled potential energy surfaces. It was found that the quenching probabilities have some oscillatory structures due to the interference of reflected flux in the Br((2)P(1/2)) + H(2) and Br((2)P(3/2)) + H(2) channels by repulsive potential in the near-resonant electronic-to-vibrational energy transfer process. The final vibrational state resolved integral cross sections were found to be dominated by the quenching process Br((2)P(1/2)) + H(2)(v) → Br((2)P(3/2)) + H(2)(v+1) and the nonadiabatic reaction probabilities for Br((2)P(1/2)) + H(2)(v = 0, 1, j(i) = 0) are quite small, which are consistent with previous theoretical and experimental results. Our calculated total quenching rate constant for Br((2)P(1/2)) + H(2)(v(i) = 0, j(i) = 0) at room temperature is in good agreement with the available experimental data. © 2012 American Institute of Physics

  12. Bandgap measurements and the peculiar splitting of E2H phonon modes of InxAl1-xN nanowires grown by plasma assisted molecular beam epitaxy

    KAUST Repository

    Tangi, Malleswararao; Mishra, Pawan; Janjua, Bilal; Ng, Tien Khee; Anjum, Dalaver H.; Prabaswara, Aditya; Yang, Yang; Albadri, Abdulrahman M.; Alyamani, Ahmed Y.; El-Desouki, Munir M.; Ooi, Boon S.

    2016-01-01

    SE. The micro-Raman spectra in the NWs with x = 0.5 showed two-mode behavior for A1(LO) phonons and single mode behavior for E2 H phonons. As for x = 0.17, i.e., high Al content, we observed a peculiar E2 H phonon mode splitting. Further, we observe

  13. Synthesis of 24-methyl sterols sterospecifically labelled with 2H in the isopropyl methyl groups. 13C NMR spectral assignment of C-26 and C-27 resonances

    International Nuclear Information System (INIS)

    Colombo, D.; Ronchetti, F.; Toma, L.

    1990-01-01

    Through analysis of the 13 C NMR spectra of (25S)-[27- 2 H]campesterol (1) and (25R)-[26- 2 H]dihydrobrassicasterol (2), the C-26 and C-27 resonances have been unambiguously assigned; the biosynthetic applications are discussed. (author)

  14. Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

    Science.gov (United States)

    Wang, Qingfeng Kee; Bowman, Joel M

    2017-10-28

    We report an ab initio, full-dimensional, potential energy surface (PES) for CO 2 -H 2 O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D 0 , of 787 cm -1 is obtained using that ZPE, D e , and the rigorous ZPEs of the monomers. Using a benchmark D e , D 0 is 758 cm -1 . Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO 2 hydrate clathrate CO 2 (H 2 O) 20 (5 12 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO 2 .

  15. Relationship between C2H2 reduction, H2 evolution and 15N2 fixation in root nodules of pea (Pisum sativum)

    DEFF Research Database (Denmark)

    Skøt, Leif

    1983-01-01

    for N2 reduction, is often stated as the relative efficiency (1-H2/C2H2). This factor varied significantly (P 2 and N2, expressed as the H2/N2 ratio, was independent of plant age, however. This discrepancy and the observation......The quantitative relationship between C2H2 reduction, H2 evolution and 15N2 fixation was investigated in excised root nodules from pea plants (Pisum sativum L. cv. Bodil) grown under controlled conditions. The C2H2/N2 conversion factor varied from 3.31 to 5.12 between the 32nd and the 67th day...... after planting. After correction for H2 evolution in air, the factor (C2H2-H2)/N2 decreased to values near the theoretical value 3, or in one case to a value significantly (P 2 production but used...

  16. Warm season precipitation signal in δ2 H values of wood lignin methoxyl groups from high elevation larch trees in Switzerland.

    Science.gov (United States)

    Riechelmann, Dana F C; Greule, Markus; Siegwolf, Rolf T W; Anhäuser, Tobias; Esper, Jan; Keppler, Frank

    2017-10-15

    In this study, we tested stable hydrogen isotope ratios of wood lignin methoxyl groups (δ 2 H methoxyl values) as a palaeoclimate proxy in dendrochronology. This is a quite new method in the field of dendrochronology and the sample preparation is much simpler than the methods used before to measure δ 2 H values from wood. We measured δ 2 H methoxyl values in high elevation larch trees (Larix decidua Mill.) from Simplon Valley (southern Switzerland). Thirty-seven larch trees were sampled and five individuals analysed for their δ 2 H methoxyl values at annual (1971-2009) and pentadal resolution (1746-2009). The δ 2 H methoxyl values were measured as CH 3 I released upon treatment of the dried wood samples with hydroiodic acid. 10-90 μL from the head-space were injected into the gas chromatography/high-temperature conversion/isotope ratio mass spectrometry (GC/HTC-IRMS) system. Testing the climate response of the δ 2 H methoxyl values, the annually resolved series show a positive correlation of r = 0.60 with June/July precipitation. The pentadally resolved δ 2 H methoxyl series do not show any significant correlation to climate parameters. Increased precipitation during June and July, which are on average warm and relatively dry months, results in higher δ 2 H values of the xylem water and, therefore, higher δ 2 H values in the lignin methoxyl groups. Therefore, we suggest that δ 2 H methoxyl values of high elevation larch trees might serve as a summer precipitation proxy. Copyright © 2017 John Wiley & Sons, Ltd.

  17. Rate Coefficients for Reactions of Ethynyl Radical (C2H) With HCN and CH3CN: Implications for the Formation of Comples Nitriles on Titan

    Science.gov (United States)

    Hoobler, Ray J.; Leone, Stephen R.

    1997-01-01

    Rate coefficients for the reactions of C2H + HCN yields products and C2H + CH3CN yields products have been measured over the temperature range 262-360 K. These experiments represent an ongoing effort to accurately measure reaction rate coefficients of the ethynyl radical, C2H, relevant to planetary atmospheres such as those of Jupiter and Saturn and its satellite Titan. Laser photolysis of C2H2 is used to produce C2H, and transient infrared laser absorption is employed to measure the decay of C2H to obtain the subsequent reaction rates in a transverse flow cell. Rate constants for the reaction C2H + HCN yields products are found to increase significantly with increasing temperature and are measured to be (3.9-6.2) x 10(exp 13) cm(exp 3) molecules(exp -1) s(exp -1) over the temperature range of 297-360 K. The rate constants for the reaction C2H + CH3CN yields products are also found to increase substantially with increasing temperature and are measured to be (1.0-2.1) x 10(exp -12) cm(exp 3) molecules(exp -1) s(exp -1) over the temperature range of 262-360 K. For the reaction C2H + HCN yields products, ab initio calculations of transition state structures are used to infer that the major products form via an addition/elimination pathway. The measured rate constants for the reaction of C2H + HCN yields products are significantly smaller than values currently employed in photochemical models of Titan, which will affect the HC3N distribution.

  18. Correlation between precipitation and geographical location of the δ2H values of the fatty acids in milk and bulk milk powder

    Science.gov (United States)

    Ehtesham, E.; Baisden, W. T.; Keller, E. D.; Hayman, A. R.; Van Hale, R.; Frew, R. D.

    2013-06-01

    Hydrogen isotope ratios (δ2H) have become a tool for food traceability and authentication of agricultural products. The principle is that the isotopic composition of the produce is influenced by environmental and biological factors and hence exhibits a spatial differentiation of δ2H. This study investigates the variation in δ2H values of New Zealand milk, both in the bulk powder and individual fatty acids extracted from milk samples from dairy factories across New Zealand. Multivariate statistical analyses were used to test for relationships between δ2H of bulk milk powder, milk fatty acid and geographical location. Milk powder samples from different regions of New Zealand were found to exhibit patterns in isotopic composition similar to the corresponding regional precipitation associated with their origin. A model of δ2H in precipitation was developed based on measurements between 2007 and 2010 at 51 stations across New Zealand (Frew and Van Hale, 2011). The model uses multiple linear regressions to predict daily δ2H from 2 geographic and 5 rain-weighted climate variables from the 5 × 5 km New Zealand Virtual Climate Station Network (VCSN). To approximate collection radius for a drying facility the modelled values were aggregated within a 50 km radius of each dairy factory and compared to observed δ2H values of precipitation and bulk milk powder. Daily δ2H predictions for the period from August to December for the area surrounding the sample collection sites were highly correlated with the δ2H values of bulk milk powder. Therefore the δ2H value of milk fatty acids demonstrates promise as a tool for determining the provenance of milk powders and products where milk powder is an ingredient. Separation of milk powder origin to geographic sub-regions within New Zealand was achieved. Hydrogen isotope measurements could be used to complement traditional tracking systems in verifying point of origin.

  19. Application of UV/TiO2/H2O2 Advanced Oxidation to Remove Naphthalene from Water

    Directory of Open Access Journals (Sweden)

    Behroz Karimi

    2016-11-01

    Full Text Available Naphthalene is released into the environment by burning such organic materials as fossil fuels and wood and in industrial and vehicle exhaust emissions. Naphthalene is used in the manufacture of plastics, resins, fuels, and dyes. The aim of this study was to evaluate the performance of UV/TiO2/H2O2 process to decompose naphthalene in aqueous solutions. For this purpose, the photocatalytic degradation of naphthalene was investigated under UV light irradiation in the presence of TiO2 and H2O2 under a variety of conditions. Photodegradation efficiencies of H2O2/UV, TiO2/UV, and H2O2/TiO2/UV processes were compared in a batch reactor using the low pressure mercury lamp irradiation. The effects of operating parameters such as reaction time (min; solution pH; and initial naphthalene, TiO2, and H2O2 concentrations on photodegradation were examined. In the UV/TiO2/H2O2 system with a naphthalene concentration of 15 mg/L, naphthalene removal efficiencies of 63, 75, 80, 88, 92, 95, 96.5, and 98% were achieved, respectively, for reaction times of 5, 10, 20, 30, 40, 50, 60, 100 and 120 min. This is while removal efficienciesof 50, 59.5, 69, 80, 85, 88, 91, and 95% were obtained in the UV/TiO2 system under the same conditions. For initial pH values of 3, 4, 5, 6, 7,9, 10, and 12, naphthalene removal efficiencies of approximately 96.8, 85.5, 86, 75.5, 68.8, 57.8, and 52.5% were acheived, respectively, with the UV/TiO2/H2O2 system. Thus, it may be claiomed that, compared to either H2O2/UV or TiO2/UV process, the H2O2/TiO2/UV process yielded a far more efficient photodegradation.

  20. Atomic layer deposition of Ru thin film using N{sub 2}/H{sub 2} plasma as a reactant

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Tae Eun [Busan Center, Korea Basic Science Institute, 1275 Jisadong, Gangseogu, Busan, 618-230 (Korea, Republic of); Mun, Ki-Yeung; Choi, Sang-Kyung; Park, Ji-Yoon [School of Materials Science and Engineering Yeungnam University 214-1, Dae-dong, Gyeongsan-si, Gyeongsangbuk-do, 712-749 (Korea, Republic of); Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr [School of Materials Science and Engineering Yeungnam University 214-1, Dae-dong, Gyeongsan-si, Gyeongsangbuk-do, 712-749 (Korea, Republic of); Cheon, Taehoon [Center for Core Research Facilities, Daegu Gyeongbuk Institute of Science and Technology, Sang-ri, Hyeonpung-myeon, Dalseong-gun, Daegu (Korea, Republic of); Kim, Woo Kyoung [School of Chemical Engineering, Yeungnam University, 214-1, Dae-dong, Gyeongsan-si, Gyeongsangbuk-do, 712-749 (Korea, Republic of); Lim, Byoung-Yong; Kim, Sunjung [School of Materials Science and Engineering, University of Ulsan, Mugeo-dong, Nam-go, Ulsan, 680-749 (Korea, Republic of)

    2012-07-31

    Ruthenium (Ru) thin films were grown by atomic layer deposition using IMBCHRu [({eta}6-1-Isopropyl-4-MethylBenzene)({eta}4-CycloHexa-1,3-diene)Ruthenium(0)] as a precursor and a nitrogen-hydrogen mixture (N{sub 2}/H{sub 2}) plasma as a reactant, at the substrate temperature of 270 Degree-Sign C. In the wide range of the ratios of N{sub 2} and total gas flow rates (fN{sub 2}/N{sub 2} + H{sub 2}) from 0.12 to 0.70, pure Ru films with negligible nitrogen incorporation of 0.5 at.% were obtained, with resistivities ranging from {approx} 20 to {approx} 30 {mu} Ohm-Sign cm. A growth rate of 0.057 nm/cycle and negligible incubation cycle for the growth on SiO{sub 2} was observed, indicating the fast nucleation of Ru. The Ru films formed polycrystalline and columnar grain structures with a hexagonal-close-packed phase. Its resistivity was dependent on the crystallinity, which could be controlled by varying the deposition parameters such as plasma power and pulsing time. Cu was electroplated on a 10-nm-thick Ru film. Interestingly, it was found that the nitrogen could be incorporated into Ru at a higher reactant gas ratio of 0.86. The N-incorporated Ru film ({approx} 20 at.% of N) formed a nanocrystalline and non-columnar grain structure with the resistivity of {approx} 340 {mu} Ohm-Sign cm. - Highlights: Black-Right-Pointing-Pointer Atomic layer deposition (ALD) of Ru and N-incorporated Ru film using N{sub 2}/H{sub 2} plasma. Black-Right-Pointing-Pointer The growth rate of 0.057 nm/cycle and negligible incubation cycle. Black-Right-Pointing-Pointer A low resistivity of Ru ({approx} 16.5 {mu} Ohm-Sign cm) at the deposition temperature of 270 Degree-Sign C. Black-Right-Pointing-Pointer Electroplating of Cu on a 10-nm-thick ALD-Ru film.

  1. {sup 18}O, {sup 2}H and {sup 3}H isotopic composition of precipitation and shallow groundwater in Olkiluoto

    Energy Technology Data Exchange (ETDEWEB)

    Hendriksson, N. [Geological Survey of Finland, Espoo (Finland); Karhu, J.; Niinikoski, P. [Univ. of Helsinki (Finland)

    2014-12-15

    The isotopic composition of oxygen and hydrogen in local precipitation is a key parameter in the modelling of local water circulation. This study was initiated in order to provide systematic monthly records of the isotope content of atmospheric precipitation in the Olkiluoto area and to establish the relation between local rainfall and newly formed groundwater. During January 2005 - December 2012, a total of 85 cumulative monthly rainfall samples and 68 shallow groundwater samples were collected and the isotopic composition of oxygen and hydrogen was recorded for all those samples. Tritium values are available for 79 precipitation and 65 groundwater samples. Based on the 8-year monitoring, the long-term weighted annual mean isotope values of precipitation and the mean values of shallow groundwater are -11.59 per mille and -11.27 per mille for δ{sup 18}O, - 82.3 per mille and -80.3 per mille for δ{sup 2}H and 9.8 and 9.1 TU for tritium, respectively. Based on these data, the mean stable isotope ratios of groundwater represent the long-term mean annual isotopic composition of local precipitation. The precipitation data were used to establish the local meteoric water line (LMWL) for the Olkiluoto area. The line is formulated as: δ{sup 2}H = 7.45 star δ{sup 18}O + 3.82. The isotope time series reveal a change in time. The increasing trend for the δ{sup 18}O and δ{sup 2}H values may be related to climatic variability while the gradual decline observed in the {sup 3}H data is attributed to the still continuing decrease in atmospheric {sup 3}H activity in the northern hemisphere. The systematic seasonal and long-term tritium trends suggest that any potential ground-level tritium release from the Olkiluoto nuclear power plants is insignificant. The d-excess values of Olkiluoto precipitation during the summer period indicated that a notable amount of re-cycled Baltic Sea water may have contributed to precipitation in the Finnish southern coast. Preliminary estimates

  2. Improved sperm kinematics in semen samples collected after 2 h versus 4-7 days of ejaculation abstinence.

    Science.gov (United States)

    Alipour, H; Van Der Horst, G; Christiansen, O B; Dardmeh, F; Jørgensen, N; Nielsen, H I; Hnida, C

    2017-07-01

    Does a short abstinence period of only 2 h yield spermatozoa with better motility characteristics than samples collected after 4-7 days? Despite lower semen volume, sperm concentration, total sperm counts and total motile counts, higher percentages of motile spermatozoa with higher velocity and progressiveness were detected in samples obtained after 2 h. Most studies that have assessed the effect of abstinence periods on sperm motility parameters in men with a sperm concentration below 15 million/ml have detected a higher percentage of motile spermatozoa in samples obtained after short abstinence periods. Studies of men with sperm concentrations above 15 million/ml have reported significantly decreased motile sperm counts after 24 h of abstinence compared with longer abstinence periods. This study had a controlled repeated-measures design based on semen samples from 43 male partners, in couples attending for IVF treatment, who had a sperm concentration above 15 million/ml. Data were collected between June 2014 and December 2015 in the Fertility Unit of Aalborg University Hospital (Aalborg, Denmark). Participants provided a semen sample after 4-7 days of abstinence followed by another sample after only 2 h. For both ejaculates, sperm concentration, total sperm counts, motility groups and detailed kinematic parameters were assessed and compared by using the Sperm Class Analyzer (SCA) computer-aided sperm analysis system before and after density gradient selection. The laboratory's local manual method (Makler chamber) was used for comparison. The second raw ejaculate demonstrated lower semen volume (P sperm concentration (P = 0.003) and sperm counts in all motility sub-groups (P sperm concentration and total sperm counts in all motility sub-groups, the significantly higher percentage of spermatozoa with better motility characteristics (velocity, progressiveness and hyperactivation) in the second ejaculate, may provide and allow for a simpler and more effective

  3. Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures.

    Science.gov (United States)

    Zan, Wenyan; Geng, Wei; Liu, Huanxiang; Yao, Xiaojun

    2016-01-28

    Vertical heterostructures of MoS2/h-BN/graphene have been successfully fabricated in recent experiments. Using first-principles analysis, we show that the structural and electronic properties of such vertical heterostructures are sensitive to applied vertical electric fields and strain. The applied electric field not only enhances the interlayer coupling but also linearly controls the charge transfer between graphene and MoS2 layers, leading to a tunable doping in graphene and controllable Schottky barrier height. Applied biaxial strain could weaken the interlayer coupling and results in a slight shift of graphene's Dirac point with respect to the Fermi level. It is of practical importance that the tunable electronic properties by strain and electric fields are immune to the presence of sulfur vacancies, the most common defect in MoS2.

  4. Applications of 3H and 2H NMR spectroscopy in studies of β-lactam antibiotic biosynthesis

    International Nuclear Information System (INIS)

    Crout, D.H.G.

    1986-01-01

    Stereochemical studies have been invaluable in illuminating the mechanisms of enzymatic reactions. The formation of cephalosporin C from penicillin N is a biological process of fundamental importance in relation to cephalosporin C production. During this transformation, two methyl groups in penicillin N, (originally the two methyl groups of the precursor L-valine) are converted into methylene groups. One is involved in the ring expansion - sulphur migration step, the other in the formation of the acetoxymethyl side chain. By synthesizing 'chiral methyl' valine in which both methyl groups were stereospecifically labeled with deuterium and tritium, and by using 3 H and 2 H n.m.r. to analyse the valine, and the cephalosporin C produced from it biosynthetically, it has been possible in a single experiment to elucidate the stereochemical changes taking place during the transformations of both methyl groups. The results obtained support the hypothesis that both transformations involve radical intermediates. 8 refs.; 6 figs.; 4 schemes

  5. Synthesis and Microbiological Activity of Some Newly Synthesized Derivatives of 2-Oxo-2H-chromen-2-one

    OpenAIRE

    Daci-Ajvazi, Majlinda; Govori, Sevdije; Omeragiq, Shuhreta

    2011-01-01

    By the action of 2-amino-5-methylthio-1,3,4-thiadiazole, 3-amino-5-methylisoxazole, 2-amino-6-fluorobenzothiazole, 2-amino-5-chloropyridine, respectively, on 4-chloro-2-oxo-2H-chromene-3-sulfonyl chloride, the corresponding 9-methylthio-7,7-dioxo-7,7a-dihydro-5-oxo-7λ6,10-dithia-8,11-diaza-cyclopenta[b] phenantren-6-one, 9-methyl-7,7-dioxo-7H-5,8-dioxa-7λ6-thia-7a,11-diaza-cyclopenta[b] phenantren-6-one, 9-fluoro-7,7-dioxo-7H-5-oxa-7λ6,12-dithia-7a,13-diaza-indeno[1,2-b] phenantren-6-one and ...

  6. Isotopic identification and quantification of seawater influx into a groundwater body using environmental isotopes (2H,18O)

    International Nuclear Information System (INIS)

    Stichler, W.; Weise, S.M.; Trimborn, P.

    2001-01-01

    The development of optimal strategies for groundwater protection and for minimising the danger to groundwater through raw material excavation presupposes a well-founded hydrogeological knowledge of the complex interactions between flooded gravel pit and groundwater. The present study was dedicated to a quantitative determination of the groundwater throughput of a representative flooded gravel pit, the Alte Vogelbaggersee, on the basis of isotope experiments. Water samples were taken from groundwater analysis points upstream and downstream of the gravel pit and in the pit itself over a two-year observation period. In addition to isotope analysis ( 2 H, 1 8O) the scope of measurements included local parameters and chemical analysis in vertical profiles, time series and spatial distributions on selected days [de

  7. Study of the 2H(p,γ)3He reaction in the Big Bang Nucleosynthesis energy range at LUNA

    Science.gov (United States)

    Mossa, Viviana

    2018-01-01

    Deuterium is the first nucleus produced in the Universe, whose accumulation marks the beginning of the so called Big Bang Nucleosynthesis (BBN). Its primordial abundance is very sensitive to some cosmological parameters like the baryon density and the number of the neutrino families. Presently the main obstacle to an accurate theoretical deuterium abundance evaluation is due to the poor knowledge of the 2H(p,γ)3He cross section at BBN energies. The aim of the present work is to describe the experimental approach proposed by the LUNA collaboration, whose goal is to measure, with unprecedented precision, the total and the differential cross section of the reaction in the 30 < Ec.m. [keV] < 300 energy range.

  8. The charge form factor of the neutron from sup 2 H-vector, (e-vector, e' n)p

    CERN Document Server

    Passchier, I; Szczerba, D; Alarcon, R; Bauer, T S; Boersma, D J; Van der Brand, J F J; Bulten, H J; Ferro-Luzzi, M; Higinbotham, D W; Jager, C W D; Klous, S; Kolster, H; Lang, J; Nikolenko, D M; Nooren, G J; Norum, B E; Poolman, H R; Rachek, Igor A; Simani, M C; Six, E; Vries, H D; Wang, K; Zhou, Z L

    2000-01-01

    We report on the first measurement of spin-correlation parameters in quasifree electron scattering from vector-polarized deuterium. Polarized electrons were injected into an electron storage ring at a beam energy of 720 MeV. A Siberian snake was employed to preserve longitudinal polarization at the interaction point. Vector-polarized deuterium was produced by an atomic beam source and injected into an open-ended cylindrical cell, internal to the electron storage ring. The spin correlation parameter A sup V sub e sub d was measured for the reaction sup 2 H-vector, (e-vector, e'n)p at a four-momentum transfer squared of 0.21 (GeV/c) sup 2 from which a value for the charge form factor of the neutron was extracted.

  9. Synthesis of chondroitin sulfate CC and DD tetrasaccharides and interactions with 2H6 and LY111.

    Science.gov (United States)

    Matsushita, Kenya; Nakata, Tomomi; Takeda-Okuda, Naoko; Nadanaka, Satomi; Kitagawa, Hiroshi; Tamura, Jun-Ichi

    2018-03-01

    We synthesized the biotinylated chondroitin sulfate tetrasaccharides CS-CC [-3)βGalNAc6S(1-4)βGlcA(1-] 2 and CS-DD [-3)βGalNAc6S(1-4)βGlcA2S(1-] 2 which possess sulfate groups at O-6 of GalNAc and an additional sulfate group at O-2 of GlcA, respectively. We also analyzed interactions among CS-CC and CS-DD and the antibodies 2H6 and LY111, both of which are known to bind with CS-A, while CS-DD was shown for the first time to bind with both antibodies. Copyright © 2018 Elsevier Ltd. All rights reserved.

  10. A high resolution EELS study of free-carrier variations in H2+/H+ bombarded (100)GaAs

    International Nuclear Information System (INIS)

    Dubois, L.H.; Schwartz, G.P.

    1984-01-01

    High resolution electron energy loss spectroscopy (EELS) has been used to examine whether thermal recovery of the near-surface free-carrier concentration in Te-doped (100) GaAs is accomplished following low energy (250--1500 eV) hydrogen ion bombardment. For hydrogen ion impact energies below 500 eV, the nominal bulk free-carrier density is recovered by annealing at 725 K for 2 h. For comparable ion doses, the net free-carrier concentration decreases monotonically at higher impact energies under similar annealing conditions. The threshold for damage retention occurs close to the value of transmitted energy which is necessary to create either a Ga or an As interstitial point defect

  11. Selective {sup 2}H and {sup 13}C labeling in NMR analysis of solution protein structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    LeMaster, D.M. [Northwestern Univ., Evanston, IL (United States)

    1994-12-01

    Preparation of samples bearing combined isotope enrichment patterns has played a central role in the recent advances in NMR analysis of proteins in solution. In particular, uniform {sup 13}C, {sup 15}N enrichment has made it possible to apply heteronuclear multidimensional correlation experiments for the mainchain assignments of proteins larger than 30 KDa. In contrast, selective labeling approaches can offer advantages in terms of the directedness of the information provided, such as chirality and residue type assignments, as well as through enhancements in resolution and sensitivity that result from editing the spectral complexity, the relaxation pathways and the scalar coupling networks. In addition, the combination of selective {sup 13}C and {sup 2}H enrichment can greatly facilitate the determination of heteronuclear relaxation behavior.

  12. An experimental investigation of the reflection of low energy electrons from surfaces of 2H-MoS2

    International Nuclear Information System (INIS)

    Komolov, S.A.; Chadderton, L.T.

    1978-01-01

    Experiments are described in which a new technique - total current spectroscopy (TCS) - has been used to investigate the energy dependence of the reflection of low energy electrons from clean surfaces of the naturally occuring mineral molybdenite (2H-MoS 2 ). A theory involving both elastic and inelastic scattering of electrons is applied to a band structure calculated for molybdenite by Mattheiss. With relatively few approximations the results of numerical calculations for a TCS spectrum from molybdenite agree surprisingly well with experiment. It is suggested that TCS will prove to be a convenient and sensitive tool for the probing of energy structures in other solid surfaces. For the transition metal dichalcogenide series it should be possible to observe systematic changes in TCS spectra associated with changes in band structure, and subsequently to predict details in the density of states distributions using iterative computer procedures. (Auth.)

  13. Electron Excess Doping and Effective Schottky Barrier Reduction on the MoS2/h-BN Heterostructure.

    Science.gov (United States)

    Joo, Min-Kyu; Moon, Byoung Hee; Ji, Hyunjin; Han, Gang Hee; Kim, Hyun; Lee, Gwanmu; Lim, Seong Chu; Suh, Dongseok; Lee, Young Hee

    2016-10-12

    Layered hexagonal boron nitride (h-BN) thin film is a dielectric that surpasses carrier mobility by reducing charge scattering with silicon oxide in diverse electronics formed with graphene and transition metal dichalcogenides. However, the h-BN effect on electron doping concentration and Schottky barrier is little known. Here, we report that use of h-BN thin film as a substrate for monolayer MoS 2 can induce ∼6.5 × 10 11 cm -2 electron doping at room temperature which was determined using theoretical flat band model and interface trap density. The saturated excess electron concentration of MoS 2 on h-BN was found to be ∼5 × 10 13 cm -2 at high temperature and was significantly reduced at low temperature. Further, the inserted h-BN enables us to reduce the Coulombic charge scattering in MoS 2 /h-BN and lower the effective Schottky barrier height by a factor of 3, which gives rise to four times enhanced the field-effect carrier mobility and an emergence of metal-insulator transition at a much lower charge density of ∼1.0 × 10 12 cm -2 (T = 25 K). The reduced effective Schottky barrier height in MoS 2 /h-BN is attributed to the decreased effective work function of MoS 2 arisen from h-BN induced n-doping and the reduced effective metal work function due to dipole moments originated from fixed charges in SiO 2 .

  14. Production of graphene quantum dots by ultrasound-assisted exfoliation in supercritical CO2/H2O medium.

    Science.gov (United States)

    Gao, Hanyang; Xue, Chen; Hu, Guoxin; Zhu, Kunxu

    2017-07-01

    In this research, three kinds of graphene quantum dots (GQDs)-pristine graphene quantum dots (PGQDs), expanded graphene quantum dots (EGQDs) and graphene oxide quantum dots (GOQDs)-were produced from natural graphite, expanded graphite, and oxide graphite respectively in an ultrasound-assisted supercritical CO 2 (scCO 2 )/H 2 O system. The effects of aqueous solution content ratio, system pressure, and ultrasonic power on the yields of different kinds of GQDs were investigated. According to these experiment results, the combination of the intense knocking force generated from high-pressure acoustic cavitation in a scCO 2 /H 2 O system and the superior penetration ability of scCO 2 was considered to be the key to the successful exfoliation of such tiny pieces from bulk graphite. An interesting result was found that, contrary to common experience, the yield of PGQDs from natural graphite was much higher than that of GOQDs from graphite oxide. Based on the experimental analysis, the larger interlayer resistance of natural graphite, which hindered the insertion of scCO 2 molecules, and the hydrophobic property of natural graphite surface, which made the planar more susceptible to the attack of ultrasonic collapsing bubbles, were deduced to be the two main reasons for this result. The differences in characteristics among the three kinds of GQDs were also studied and compared in this research. In our opinion, this low-cost and time-saving method may provide an alternative green route for the production of various kinds of GQDs, especially PGQDs. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. The Effects of Alpha Interferon on the Development of Autoimmune Thyroiditis in the NOD H2h4 Mouse

    Directory of Open Access Journals (Sweden)

    Yael Oppenheim

    2003-01-01

    Full Text Available Alpha interferon (αIFN therapy is known to induce thyroid autoimmunity in up to 40% of patients. The mechanism is unknown, but Th1 switching has been hypothesized. The aim of our study was to examine whether αIFN accelerated the development of thyroiditis in genetically susceptible mice. We took advantage of NOD-H2h4, a genetically susceptible animal model, which develops thyroiditis when fed a high iodine diet. Six to eight week old male NOD H2h4 mice were injected with mouse αIFN (200 units or with saline three times a week for 8 weeks. All mice drank iodinated water (0.15%. Mice were sacrificed after 8 weeks of injection. Their thyroids were examined for histology and blood was tested for antithyroglobulin antibody levels. T4 and glucose levels were also assessed. In the IFN-injected group, 6/13 (46.2% developed thyroiditis and/or thyroid antibodies while in the saline-injected group, only 4/13 (30.8% developed thyroiditis and/or thyroid antibodies (p=0.4. The grade of thyroiditis was not different amongst the two groups. None of the mice developed clinical thyroiditis or diabetes mellitus. Our results showed that αIFN treatment did not accelerate thyroiditis in this mouse model. This may imply that αIFN induces thyroiditis in a non-genetically dependent manner, and this would not be detected in a genetically susceptible mouse model if the effect were small. Alternatively, it is possible that αIFN did not induce thyroiditis in mice because, unlike in humans, in mice αIFN does not induce Th1 switching.

  16. Leucine kinetics from [2H3]- and [13C]leucine infused simultaneously by gut and vein

    International Nuclear Information System (INIS)

    Hoerr, R.A.; Matthews, D.E.; Bier, D.M.; Young, V.R.

    1991-01-01

    In amino acid tracer kinetic studies of the fed state, ingested amino acid may be taken up during its initial transit through splanchnic tissues and thus not enter the plasma compartment where tracer is infused. To investigate this possibility, adult human subjects received simultaneous intravenous (iv) and intragastric (ig) leucine tracer infusions, first during a postabsorptive (PA) 4-h primed continuous ig infusion of L-[1-13C]-leucine and L-[5,5,5-2H3]leucine iv, followed on a separate day by a fed infusion, in which an ig infusion of a liquid formula was started 2 h before the tracer infusion and continued throughout the tracer study. Subjects were accustomed to a constant experimental diet supplying 1.5 g protein.kg-1.day-1 and 41-45 kcal.kg-1.day-1 for 7 and 12 days before the PA and fed studies, respectively. For the PA study, plasma enrichment for the ig tracer was 3.34 +/- 0.27 (SE) mol + excess and for the iv tracer it was 4.18 +/- 0.10 (P less than 0.02). Enrichments of alpha-keto-isocaproic acid (KIC) were 3.24 +/- 0.16 (ig) and 3.02 +/- 0.14 (iv), respectively [not significant (NS)]. For the fed study, plasma leucine enrichment for the ig tracer was 2.15 +/- 0.14 and for the iv tracer was 2.84 +/- 0.09 (P less than 0.02). KIC enrichments were 2.02 +/- 0.08 (ig) and 2.24 +/- 0.08 (iv), respectively (NS). In the PA study, the ratio of the plasma leucine enrichments for the ig and iv tracers was 0.80 +/- 0.06 and in the fed experiment, 0.76 +/- 0.05, respectively

  17. Leucine kinetics from (2H3)- and ( sup 13 C)leucine infused simultaneously by gut and vein

    Energy Technology Data Exchange (ETDEWEB)

    Hoerr, R.A.; Matthews, D.E.; Bier, D.M.; Young, V.R. (Massachusetts Institute of Technology, Cambridge (USA))

    1991-01-01

    In amino acid tracer kinetic studies of the fed state, ingested amino acid may be taken up during its initial transit through splanchnic tissues and thus not enter the plasma compartment where tracer is infused. To investigate this possibility, adult human subjects received simultaneous intravenous (iv) and intragastric (ig) leucine tracer infusions, first during a postabsorptive (PA) 4-h primed continuous ig infusion of L-(1-13C)-leucine and L-(5,5,5-2H3)leucine iv, followed on a separate day by a fed infusion, in which an ig infusion of a liquid formula was started 2 h before the tracer infusion and continued throughout the tracer study. Subjects were accustomed to a constant experimental diet supplying 1.5 g protein.kg-1.day-1 and 41-45 kcal.kg-1.day-1 for 7 and 12 days before the PA and fed studies, respectively. For the PA study, plasma enrichment for the ig tracer was 3.34 +/- 0.27 (SE) mol + excess and for the iv tracer it was 4.18 +/- 0.10 (P less than 0.02). Enrichments of alpha-keto-isocaproic acid (KIC) were 3.24 +/- 0.16 (ig) and 3.02 +/- 0.14 (iv), respectively (not significant (NS)). For the fed study, plasma leucine enrichment for the ig tracer was 2.15 +/- 0.14 and for the iv tracer was 2.84 +/- 0.09 (P less than 0.02). KIC enrichments were 2.02 +/- 0.08 (ig) and 2.24 +/- 0.08 (iv), respectively (NS). In the PA study, the ratio of the plasma leucine enrichments for the ig and iv tracers was 0.80 +/- 0.06 and in the fed experiment, 0.76 +/- 0.05, respectively.

  18. Hydrothermal synthesis and crystal structures of new uranyl oxalate hydroxides: α- and β-[(UO2)2(C2O4)(OH)2(H2O)2] and [(UO2)2(C2O4)(OH)2(H2O)2].H2O

    International Nuclear Information System (INIS)

    Duvieubourg, Laurence; Nowogrocki, Guy; Abraham, Francis; Grandjean, Stephane

    2005-01-01

    Two modifications of the new uranyl oxalate hydroxide dihydrate [UO 2 ) 2 (C 2 O 4 )(OH) 2 (H 2 O) 2 ] (1 and 2) and one form of the new uranyl oxalate hydroxide trihydrate [(UO 2 ) 2 (C 2 O 4 )(OH) 2 (H 2 O) 2 ].H 2 O (3) were synthesized by hydrothermal methods and their structures determined from single-crystal X-ray diffraction data. The crystal structures were refined by full-matrix least-squares methods to agreement indices R(wR)=0.0372(0.0842) and 0.0267(0.0671) calculated for 1096 and 1167 unique observed reflections (I>2σ(I)), for α (1) and β (2) forms, respectively and to R(wR)=0.0301(0.0737) calculated for 2471 unique observed reflections (I>2σ(I)), for 3. The α-form of the dihydrate is triclinic, space group P1-bar , Z=1, a=6.097(2), b=5.548(2), c=7.806(3)A, α=89.353(5), β=94.387(5), γ=97.646(5) o , V=260.88(15)A 3 , β-form is monoclinic, space group C2/c, Z=4, a=12.180(3), b=8.223(2), c=10.777(3)A, β=95.817(4), V=1073.8(5)A 3 . The trihydrate is monoclinic, space group P2 1 /c, Z=4, a=5.5095(12), b=15.195(3), c=13.398(3)A, β=93.927(3), V=1119.0(4)A 3 . In the three structures, the coordination of uranium atom is a pentagonal bipyramid composed of dioxo UO 2 2+ cation perpendicular to five equatorial oxygen atoms belonging to one bidentate oxalate ion, one water molecule and two hydroxyl ions in trans configuration in 2 and in cis configuration in 1 and 3. The UO 7 polyhedra are linked through hydroxyl oxygen atoms to form different structural building units, dimers [U 2 O 10 ] obtained by edge-sharing in 1, chains [UO 6 ] ∼ and tetramers [U 4 O 26 ] built by corner-sharing in 2 and 3, respectively. These units are further connected by oxalate entities that act as bis-bidentate to form one-dimensional chains in 1 and bi-dimensional network in 2 and 3. These chains or layers are connected in frameworks by hydrogen-bond arrays

  19. SYSTEMATIC VARIATIONS IN CO2/H2O ICE ABUNDANCE RATIOS IN NEARBY GALAXIES FOUND WITH AKARI NEAR-INFRARED SPECTROSCOPY

    International Nuclear Information System (INIS)

    Yamagishi, M.; Kaneda, H.; Ishihara, D.; Oyabu, S.; Onaka, T.; Shimonishi, T.; Suzuki, T.

    2015-01-01

    We report CO 2 /H 2 O ice abundance ratios in seven nearby star-forming galaxies based on the AKARI near-infrared (2.5–5.0 μm) spectra. The CO 2 /H 2 O ice abundance ratios show clear variations between 0.05 and 0.2 with the averaged value of 0.14 ± 0.01. The previous study on M82 revealed that the CO 2 /H 2 O ice abundance ratios strongly correlate with the intensity ratios of the hydrogen recombination Brα line to the polycyclic aromatic hydrocarbon (PAH) 3.3 μm feature. In the present study, however, we find no correlation for the seven galaxies as a whole due to systematic differences in the relation between CO 2 /H 2 O ice abundance and Brα/PAH 3.3 μm intensity ratios from galaxy to galaxy. This result suggests that there is another parameter that determines the CO 2 /H 2 O ice abundance ratios in a galaxy in addition to the Brα/PAH 3.3 μm ratios. We find that the CO 2 /H 2 O ice abundance ratios positively correlate with the specific star formation rates of the galaxies. From these results, we conclude that CO 2 /H 2 O ice abundance ratios tend to be high in young star-forming galaxies

  20. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    International Nuclear Information System (INIS)

    Cao, Jun

    2015-01-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π * transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π * excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S 1 ( 1 ππ * ) and S 2 ( 1 n N π * ) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles

  1. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun, E-mail: caojunbnu@mail.bnu.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Sciences, Guizhou Normal College, Guiyang, Guizhou 550018, China and Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π{sup *} transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π{sup *} excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S{sub 1}({sup 1}ππ{sup *}) and S{sub 2}({sup 1}n{sub N}π{sup *}) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  2. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Science.gov (United States)

    Cao, Jun

    2015-06-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π* transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π* excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S1(1ππ*) and S2(1nNπ*) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  3. In vivo estradiol-dependent dephosphorylation of the repressor MDBP-2-H1 correlates with the loss of in vitro preferential binding to methylated DNA.

    Science.gov (United States)

    Bruhat, A; Jost, J P

    1995-01-01

    We have previously shown that estradiol treatment of roosters resulted in a rapid loss of binding activity of the repressor MDBP-2-H1 (a member of the histone H1 family) to methylated DNA that was not due to a decrease in MDBP-2-H1 concentration. Here we demonstrate that MDBP-2-H1 from rooster liver nuclear extracts is a phosphoprotein. Phosphoamino acid analysis reveals that the phosphorylation occurs exclusively on serine residues. Two-dimensional gel electrophoresis and tryptic phosphopeptide analysis show that MDBP-2-H1 is phosphorylated at several sites. Treatment of roosters with estradiol triggers a dephosphorylation of at least two sites in the protein. Phosphatase treatment of purified rooster MDBP-2-H1 combined with gel mobility shift assay indicates that phosphorylation of MDBP-2-H1 is essential for the binding to methylated DNA and that the dephosphorylation can occur on the protein bound to methylated DNA causing its release from DNA. Thus, these results suggest that in vivo modification of the phosphorylation status of MDBP-2-H1 caused by estradiol treatment may be a key step for the down regulation of its binding to methylated DNA. Images Fig. 1 Fig. 2 Fig. 3 Fig. 4 Fig. 5 Fig. 6 PMID:7731964

  4. Synthesis of Nanoscale CaO-Al2O3-SiO2-H2O and Na2O-Al2O3-SiO2-H2O Using the Hydrothermal Method and Their Characterization

    Directory of Open Access Journals (Sweden)

    Jingbin Yang

    2017-06-01

    Full Text Available C-A-S-H (CaO-Al2O3-SiO2-H2O and N-A-S-H (Na2O-Al2O3-SiO2-H2O have a wide range of chemical compositions and structures and are difficult to separate from alkali-activated materials. Therefore, it is difficult to analyze their microscopic properties directly. This paper reports research on the synthesis of C-A-S-H and N-A-S-H particles with an average particle size smaller than 300 nm by applying the hydrothermal method. The composition and microstructure of the products with different CaO(Na2O/SiO2 ratios and curing conditions were characterized using XRD, the RIR method, FTIR, SEM, TEM, and laser particle size analysis. The results showed that the C-A-S-H system products with a low CaO/SiO2 ratio were mainly amorphous C-A-S-H gels. With an increase in the CaO/SiO2 ratio, an excess of Ca(OH2 was observed at room temperature, while in a high-temperature reaction system, katoite, C4AcH11, and other crystallized products were observed. The katoite content was related to the curing temperature and the content of Ca(OH2 and it tended to form at a high-temperature and high-calcium environment, and an increase in the temperature renders the C-A-S-H gels more compact. The main products of the N-A-S-H system at room temperature were amorphous N-A-S-H gels and a small amount of sodalite. An increase in the curing temperature promoted the formation of the crystalline products faujasite and zeolite-P. The crystallization products consisted of only zeolite-P in the high-temperature N-A-S-H system and its content were stable above 70%. An increase in the Na2O/SiO2 ratio resulted in more non-bridging oxygen and the TO4 was more isolated in the N-A-S-H structure. The composition and microstructure of the C-A-S-H and N-A-S-H system products synthesized by the hydrothermal method were closely related to the ratio of the raw materials and the curing conditions. The results of this study increase our understanding of the hydration products of alkali

  5. Grafting of 2 (2-hydroxy-5-vinylphenyl) 2H-benzotriazole onto polymers with aliphatic groups. Synthesis and polymerization of 2 (2-hydroxy-5-isopropenylphenyl) 2H-benzotriazole and a new synthesis of 2 (2-hydroxy-5-vinylphenyl) 2H-benzotriazole

    Science.gov (United States)

    Pradellok, W.; Nir, Z.; Vogl, O.

    1981-01-01

    Successful grafting of 2(2-hydroxy-5-vinylphenyl)2H-benzotriazole onto saturated aliphatic C-H groups of polymers has been accomplished. When the grafting reaction was carried out in chlorobenzene at 150 C = 160 C with di-tertiarybutylperoxide as the grafting initiator, grafts as high as 20 percent - 30 percent at a grafting efficiency of 50 percent and 80 percent have readily been obtained. The grafting reaction was carried out in tubes sealed under high vacuum since trace amounts of oxygen cause complete inhibition of the grafting reaction by the phenolic monomer. On a variety of different polymers including atactic polypropylene, ethylene/vinyl acetate copolymer, poly(methyl methacrylate), poly(butyl acrylate), and polycarbonate were used.

  6. Rate Constant and RRKM Product Study for the Reaction Between CH3 and C2H3 at T = 298K

    Science.gov (United States)

    Thorn, R. Peyton, Jr.; Payne, Walter A., Jr.; Chillier, Xavier D. F.; Stief, Louis J.; Nesbitt, Fred L.; Tardy, D. C.

    2000-01-01

    The total rate constant k1 has been determined at P = 1 Torr nominal pressure (He) and at T = 298 K for the vinyl-methyl cross-radical reaction CH3 + C2H3 yields products. The measurements were performed in a discharge flow system coupled with collision-free sampling to a mass spectrometer operated at low electron energies. Vinyl and methyl radicals were generated by the reactions of F with C2H4 and CH4, respectively. The kinetic studies were performed by monitoring the decay of C2H3 with methyl in excess, 6 rate coefficient was determined to be k1(298 K) = (1.02 +/- 0.53)x10(exp -10) cubic cm/molecule/s with the quoted uncertainty representing total errors. Numerical modeling was required to correct for secondary vinyl consumption by reactions such as C2H3 + H and C2H3 + C2H3. The present result for k1 at T = 298 K is compared to two previous studies at high pressure (100-300 Torr He) and to a very recent study at low pressure (0.9-3.7 Torr He). Comparison is also made with the rate constant for the similar reaction CH3 + C2H5 and with a value for k1 estimated by the geometric mean rule employing values for k(CH3 + CH3) and k(C2H3 + C2H3). Qualitative product studies at T = 298 K and 200 K indicated formation of C3H6, C2H2, and C2H5 as products of the combination-stabilization, disproportionation, and combination-decomposition channels, respectively, of the CH3 + C2H3 reaction. We also observed the secondary C4H8 product of the subsequent reaction of C3H5 with excess CH3; this observation provides convincing evidence for the combination-decomposition channel yielding C3H5 + H. RRKM calculations with helium as the deactivator support the present and very recent experimental observations that allylic C-H bond rupture is an important path in the combination reaction. The pressure and temperature dependencies of the branching fractions are also predicted.

  7. Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL2]·2H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL2]·2H2O

    International Nuclear Information System (INIS)

    Tsivadze, A.Yu.; Minacheva, L.Kh.; Ivanova, I.S.; Pyatova, E.N.; Sergienko, V.S.; Baulin, V.E.

    2008-01-01

    Paper describes synthesis of CuL 2 ·2H 2 O (I) complex cupric salt and of Er(NO 3 ) 3 ·2HL·2H 2 O (II) erbium nitrate complex (HL=2-diazo-[2'(oxymethyl-diphenyl-phosphinyl)phenyl]-4-tert-butylphenol). One interprets the fundamental frequencies within the IR-spectra of (I) and (II) compounds. One has performed X-ray diffraction analysis of I compound. The crystals are monoclinic ones, a=15.157(3), b=17.080(2), c=22.451(9) A, β=106.09(3) Deg, V=5584(3) A 3 , Z=4, C2/c sp.gr., R=0.0546 as to 1152 reflections with I>2σ(I). The copper atom coordination polyhedron (C 2 symmetry) may be described as a symmetrically-prolonged square bipyramid (4+2). Cu polyhedron central square is formed by substituted phenol oxygen atom and by one of diazo-group nitrogen atoms of either of two deprotonated ligands, namely: L - (Cu-N 1.969(6), Cu-O 1.899(5) A). The angles between lying opposite O and N atoms constitute 157.6 Deg, while the rest equatorial angles range within 90.6 Deg-95.9 Deg. The axial positions are occupied by O(2) and O(2A) anisole atoms (Cu-O 2.737(6) A, O(2)Cu(1)O(2A) angle constitutes 132.3 Deg). Within crystal I the complex molecules and the crystallization molecules of water are combined by by the hydrogen bond system. According to the IR-spectra data, within complex II in contrast to compound I erbium atom coordination by HL ligand involves oxygen phosphoryl atom [ru

  8. Investigation of the Direct Charge Transfer in Low Energy D2+ + H Collisions using Merged-Beams Technique

    Science.gov (United States)

    Romano, S. L.; Guillen, C. I.; Andrianarijaona, V. M.; Havener, C. C.

    2011-10-01

    The hydrogen - hydrogen (deuterium) molecular ion is the most fundamental ion-molecule two-electron system. Charge transfer (CT) for H2+ on H, which is one of the possible reaction paths for the (H-H2)+ system, is of special interest because of its contribution to H2 formation in the early universe, its exoergicity, and rich collision dynamics. Due to technical difficulty in making an atomic H target, the direct experimental investigations of CT for H2+ on H are sparse and generally limited to higher collision energies. The measurements of the absolute cross section of different CT paths for H2+ on H over a large range of collision energy are needed to benchmark theoretical calculations, especially the ones at low energies. The rate coefficient of CT at low energy is not known but may be comparable to other reaction rate coefficients in cold plasmas with H, H+, H2+, and H3+ as constituents. For instance, CT for H2+ on H and the following H3+ formation reaction H2+ + H2 → H + H3+ are clearly rate interdependent although it was always assumed that every ionization of H2 will lead to the formation of H3+. CT proceeds through dynamically coupled electronic, vibrational and rotational degrees of freedom. One can depict three paths, electronic CT, CT with nuclear substitution, and CT with dissociation. Electronic CT and CT with nuclear substitution in the H2+ on H collisions are not distinguishable by any quantum theory. Here we use the isotopic system (D2+ - H) to measure without ambiguity the electronic CT cross section by observing the H+ products. Using the ion-atom merged-beam apparatus at Oak Ridge National Laboratory, the absolute direct CT cross sections for D2+ + H from keV/u to meV/u collision energies have been measured. The molecular ions are extracted from an Electron-Cyclotron Resonance (ECR) ion source with a vibrational state distribution which is most likely determined by Frank-Condon transitions between ground state D2 and D2+. A ground-state H beam

  9. Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters.

    Science.gov (United States)

    Pathak, A K; Mukherjee, T; Maity, D K

    2007-07-28

    We report vertical detachment energy (VDE) and IR spectra of Br2.-.(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2.-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150 K. A linear relationship is obtained for VDE versus (n+3)(-1/3) and bulk VDE of Br2.- aqueous solution is calculated as 10.01 eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by approximately 0.5 eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by approximately 6.4 eV. Calculated IR spectra show that the formation of Br2.--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2.-.(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

  10. Large Area, High Resolution N2H+ studies of dense gas in the Perseus and Serpens Molecular Clouds

    Science.gov (United States)

    Storm, Shaye; Mundy, Lee

    2014-07-01

    Star formation in molecular clouds occurs over a wide range of spatial scales and physical densities. Understanding the origin of dense cores thus requires linking the structure and kinematics of gas and dust from cloud to core scales. The CARMA Large Area Star Formation Survey (CLASSy) is a CARMA Key Project that spectrally imaged five diverse regions of the Perseus and Serpens Molecular Clouds in N2H+ (J=1-0), totaling over 800 square arcminutes. The observations have 7’’ angular resolution (~0.01 pc spatial resolution) to probe dense gas down to core scales, and use combined interferometric and single-dish data to fully recover line emission up to parsec scales. CLASSy observations are complete, and this talk will focus on three science results. First, the dense gas in regions with existing star formation has complex hierarchical structure. We present a non-binary dendrogram analysis for all regions and show that dense gas hierarchy correlates with star formation activity. Second, well-resolved velocity information for each dendrogram-identified structure allows a new way of looking at linewidth-size relations in clouds. Specifically, we find that non-thermal line-of-sight velocity dispersion varies weakly with structure size, while rms variation in the centroid velocity increases strongly with structure size. We argue that the typical line-of-sight depth of a cloud can be estimated from these relations, and that our regions have depths that are several times less than their extent on the plane of the sky. This finding is consistent with numerical simulations of molecular cloud turbulence that show that high-density sheets are a generic result. Third, N2H+ is a good tracer of cold, dense gas in filaments; we resolve multiple beams across many filaments, some of which are narrower than 0.1 pc. The centroid velocity fields of several filaments show gradients perpendicular to their major axis, which is a common feature in filaments formed from numerical

  11. Conservation, diversification and expansion of C2H2 zinc finger proteins in the Arabidopsis thaliana genome

    Directory of Open Access Journals (Sweden)

    Böhm Siegfried

    2004-07-01

    Full Text Available Background The classical C2H2 zinc finger domain is involved in a wide range of functions and can bind to DNA, RNA and proteins. The comparison of zinc finger proteins in several eukaryotes has shown that there is a lot of lineage specific diversification and expansion. Although the number of characterized plant proteins that carry the classical C2H2 zinc finger motifs is growing, a systematic classification and analysis of a plant genome zinc finger gene set is lacking. Results We found through in silico analysis 176 zinc finger proteins in Arabidopsis thaliana that hence constitute the most abundant family of putative transcriptional regulators in this plant. Only a minority of 33 A. thaliana zinc finger proteins are conserved in other eukaryotes. In contrast, the majority of these proteins (81% are plant specific. They are derived from extensive duplication events and form expanded families. We assigned the proteins to different subgroups and families and focused specifically on the two largest and evolutionarily youngest families (A1 and C1 that are suggested to be primarily involved in transcriptional regulation. The newly defined family A1 (24 members comprises proteins with tandemly arranged zinc finger domains. Family C1 (64 members, earlier described as the EPF-family in Petunia, comprises proteins with one isolated or two to five dispersed fingers and a mostly invariant QALGGH motif in the zinc finger helices. Based on the amino acid pattern in these helices we could describe five different signature sequences prevalent in C1 zinc finger domains. We also found a number of non-finger domains that are conserved in these families. Conclusions Our analysis of the few evolutionarily conserved zinc finger proteins of A. thaliana suggests that most of them could be involved in ancient biological processes like RNA metabolism and chromatin-remodeling. In contrast, the majority of the unique A. thaliana zinc finger proteins are known or

  12. Structural, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Qi-Jun, Liu; Fu-Sheng, Liu, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu (China); Zheng-Tang, Liu [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, (China)

    2015-08-15

    Structural, elastic, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N{sub 2}H{sub 5}N{sub 3} have been calculated and discussed. The obtained results show that monoclinic N{sub 2}H{sub 5}N{sub 3} is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N{sub 2}H{sub 5}N{sub 3} behaves in ductile nature with pressure ranging from 0 to 200 GPa. (author)

  13. Regional origin assignment of red wines from Valencia (Spain) by (2)H NMR and (13)C IRMS stable isotope analysis of fermentative ethanol.

    Science.gov (United States)

    Giménez-Miralles, J E; Salazar, D M; Solana, I

    1999-07-01

    The use of the stable hydrogen and carbon isotope ratios of fermentative ethanol as suitable environmental fingerprints for the regional origin identification of red wines from Valencia (Spain) has been explored. Monovarietal Vitis vinifera L. cvs. Bobal, Tempranillo, and Monastrell wines have been investigated by (2)H NMR and (13)C IRMS for the natural ranges of site-specific (2)H/(1)H ratios and global delta(13)C values of ethanol over three vintage years. Statistically significant interregional and interannual (2)H and (13)C abundance differences have been noticed, which are interpreted in terms of environmental and ecophysiological factors of isotope content variation. Multivariate discriminant analysis is shown to provide a convenient means for integration of the classifying information, high discriminating abilities being demonstrated for the (2)H and (13)C fingerprints of ethanol. Reasonable differentiation results are achieved at a microregional scale in terms of geographic provenance and even grapevine genotypic features.

  14. A New Pathway to 3-Hetaryl-2-oxo-2H-chromenes: On the Proposed Mechanisms for the Reaction of 3-Carbamoyl-2-iminochromenes with Dinucleophiles

    Directory of Open Access Journals (Sweden)

    Yaroslav V. Bilokin

    2000-10-01

    Full Text Available The present account summarizes the author's studies to elucidate the mechanisms of the recently reported rearrangements resulting from inter- and/or intramolecular reactions of 2-imino-2H-chromene-3-carboxamides with different dinucleophiles.

  15. Radiosynthesis and pre-clinical evaluation of [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Graham [Comprehensive Cancer Imaging Centre, Faculty of Medicine, Imperial College London, Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Zhao Yongjun [MDx Discovery (part of GE Healthcare) at Hammersmith Imanet, Ltd., Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Leyton, Julius [Comprehensive Cancer Imaging Centre, Faculty of Medicine, Imperial College London, Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Shan Bo [MDx Discovery (part of GE Healthcare) at Hammersmith Imanet, Ltd., Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Nguyen, Quang-de; Perumal, Meg [Comprehensive Cancer Imaging Centre, Faculty of Medicine, Imperial College London, Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Turton, David [GE-Imanet, Hammersmith Hospital, Du Cane Road, London, W12 0NN (United Kingdom); Arstad, Erik; Luthra, Sajinder K.; Robins, Edward G. [MDx Discovery (part of GE Healthcare) at Hammersmith Imanet, Ltd., Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom); Aboagye, Eric O., E-mail: eric.aboagye@imperial.ac.u [Comprehensive Cancer Imaging Centre, Faculty of Medicine, Imperial College London, Hammersmith Hospital, Du Cane Road, London W12 0NN (United Kingdom)

    2011-01-15

    Introduction: Choline radiotracers are widely used for clinical PET diagnosis in oncology. [{sup 11}C]Choline finds particular utility in the imaging of brain and prostate tumor metabolic status, where 2-[{sup 18}F]fluoro-2-deoxy-D-glucose ('FDG') shows high background uptake. More recently we have extended the clinical utility of [{sup 11}C]choline to breast cancer where radiotracer uptake correlates with tumor aggressiveness (grade). In the present study, a new choline analog, [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline, was synthesized and evaluated as a potential PET imaging probe. Methods: [{sup 18}F]Fluorocholine, [{sup 18}F]fluoro-[1-{sup 2}H{sub 2}]choline and [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline were synthesized by alkylation of the relevant precursor with [{sup 18}F]fluorobromomethane or [{sup 18}F]fluoromethyl tosylate. Radiosynthesis of [{sup 18}F]fluoromethyl tosylate required extensive modification of the existing method. [{sup 18}F]Fluorocholine and [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline were then subjected to in vitro oxidative stability analysis in a chemical oxidation model using potassium permanganate and an enzymatic model using choline oxidase. The two radiotracers, together with the corresponding di-deuterated compound, [{sup 18}F]fluoro-[1-{sup 2}H{sub 2}]choline, were then evaluated in vivo in a time-course biodistribution study in HCT-116 tumor-bearing mice. Results: Alkylation with [{sup 18}F]fluoromethyl tosylate proved to be the most reliable radiosynthetic route. Stability models indicate that [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline possesses increased chemical and enzymatic (choline oxidase) oxidative stability relative to [{sup 18}F]fluorocholine. The distribution of the three radiotracers, [{sup 18}F]fluorocholine, [{sup 18}F]fluoro-[1-{sup 2}H{sub 2}]choline and [{sup 18}F]fluoro-[1,2-{sup 2}H{sub 4}]choline, showed a similar uptake profile in most organs. Crucially, tumor uptake of [{sup 18}F

  16. Exome sequencing identifies DYNC2H1 mutations as a common cause of asphyxiating thoracic dystrophy (Jeune syndrome) without major polydactyly, renal or retinal involvement

    Science.gov (United States)

    Schmidts, Miriam; Arts, Heleen H; Bongers, Ernie M H F; Yap, Zhimin; Oud, Machteld M; Antony, Dinu; Duijkers, Lonneke; Emes, Richard D; Stalker, Jim; Yntema, Jan-Bart L; Plagnol, Vincent; Hoischen, Alexander; Gilissen, Christian; Forsythe, Elisabeth; Lausch, Ekkehart; Veltman, Joris A; Roeleveld, Nel; Superti-Furga, Andrea; Kutkowska-Kazmierczak, Anna; Kamsteeg, Erik-Jan; Elçioğlu, Nursel; van Maarle, Merel C; Graul-Neumann, Luitgard M; Devriendt, Koenraad; Smithson, Sarah F; Wellesley, Diana; Verbeek, Nienke E; Hennekam, Raoul C M; Kayserili, Hulya; Scambler, Peter J; Beales, Philip L; Knoers, Nine VAM; Roepman, Ronald; Mitchison, Hannah M

    2013-01-01

    Background Jeune asphyxiating thoracic dystrophy (JATD) is a rare, often lethal, recessively inherited chondrodysplasia characterised by shortened ribs and long bones, sometimes accompanied by polydactyly, and renal, liver and retinal disease. Mutations in intraflagellar transport (IFT) genes cause JATD, including the IFT dynein-2 motor subunit gene DYNC2H1. Genetic heterogeneity and the large DYNC2H1 gene size have hindered JATD genetic diagnosis. Aims and methods To determine the contribution to JATD we screened DYNC2H1 in 71 JATD patients JATD patients combining SNP mapping, Sanger sequencing and exome sequencing. Results and conclusions We detected 34 DYNC2H1 mutations in 29/71 (41%) patients from 19/57 families (33%), showing it as a major cause of JATD especially in Northern European patients. This included 13 early protein termination mutations (nonsense/frameshift, deletion, splice site) but no patients carried these in combination, suggesting the human phenotype is at least partly hypomorphic. In addition, 21 missense mutations were distributed across DYNC2H1 and these showed some clustering to functional domains, especially the ATP motor domain. DYNC2H1 patients largely lacked significant extra-skeletal involvement, demonstrating an important genotype–phenotype correlation in JATD. Significant variability exists in the course and severity of the thoracic phenotype, both between affected siblings with identical DYNC2H1 alleles and among individuals with different alleles, which suggests the DYNC2H1 phenotype might be subject to modifier alleles, non-genetic or epigenetic factors. Assessment of fibroblasts from patients showed accumulation of anterograde IFT proteins in the ciliary tips, confirming defects similar to patients with other retrograde IFT machinery mutations, which may be of undervalued potential for diagnostic purposes. PMID:23456818

  17. Ferroelastoelectric phase transition in (NH4)2CuCl4·2H2O single crystal

    International Nuclear Information System (INIS)

    Tylczyński, Zbigniew; Wiesner, Maciej

    2015-01-01

    The (NH 4 ) 2 CuCl 4 ·2H 2 O crystal exhibits anomalous thermal, piezoelectric, dielectric and elastic properties in the vicinity of the ferroelastoelectric phase transition at T C  = 200 K. Macroscopic order parameter is the h 36 component of the spontaneous piezoelectric tensor connecting polarisation P 3 and strain η 6 . The temperature change in h 36 component was proportional to (T C  − T) α , where α = 0.58 ± 0.05. Close to T C changes in dielectric permittivity were negligible. High value of ac conductivity in the high-temperature phase results from protons jumping between disordered ions NH 4 + and between molecules of crystallisation water. Only longitudinal ultrasonic waves exhibited an abrupt change upon the phase transition. The relaxation time of the order parameter was determined from anomalous changes in attenuation of the longitudinal waves. - Highlights: • Low-temperature phase shows higher-order ferroicity: ferroelastoelectricity. • Temperature change of spontaneous piezoelectricity was studied in the ordered phase. • Dispersion of complex dielectric constant was investigated in wide temperature range. • At high-temperature phase ac conductivity is caused by proton jumps. • Anomalies of ultrasonic waves at T C were analysed using phenomenological theory

  18. 10Be and δ2H in polar ice cores as a probe of the solar variability's influence on climate

    International Nuclear Information System (INIS)

    Raisbeck, G.M.; Yiou, F.; Jouzel, J.; Domaine Univ., 38 - St-Martin-d'Heres; Petit, J.R.

    1990-01-01

    By using the technique of accelerator mass spectrometry, it is now possible to measure detailed profiles of cosmogenic (cosmic ray produced) 10 Be in polar ice cores. Recent work has demonstrated that these profiles contain information on solar activity, via its influence on the intensity of galactic cosmic rays arriving in the Earth's atmosphere. It has been known for some time that, as a result of temperature-dependent fractionation effects, the stable isotope profiles δ 2 O and δ 2 H in polar ice cores contain palaeoclimate information. Thus by comparing the 10 Be and stable isotope profiles in the same ice core, one can test the influence of solar variability on climate, and this independent of possible uncertainties in the absolute chronology of the records. We present here the results of such a comparison for two Antarctic ice cores; one from the South Pole, covering the past ca. 1000 years, and one from Dome C, covering the past ca. 3000 years. (author)

  19. 1-13C; methyl-2H3 methionine kinetics in humans: Methionine conservation and cystine sparing

    International Nuclear Information System (INIS)

    Storch, K.J.; Wagner, D.A.; Burke, J.F.; Young, V.R.

    1990-01-01

    Methionine (Met) conservation in healthy young adult men (4/diet group) was explored by supplying one of the following three L-amino acid based diets: (1) adequate Met but no cystine; (2) neither Met nor cystine; or (3) no Met but cystine supplementation. After 5 days, subjects received a continuous intravenous infusion of L-[1-13C; methyl-2H3]Met for 5 h while the diet was given as small isocaloric isonitrogenous meals. Estimates were made of rates of Met incorporation into protein synthesis (S) and release from body proteins (B), transmethylation (TM), remethylation of homocysteine (RM), and transsulfuration (TS). For the adequate Met diet, the rates were S = 24 +/- 2, B = 18 +/- 1, TM = 12.4 +/- 1.7, RM = 4.7 +/- 1.1, and TS = 7.6 +/- 0.6 (SE) mumol.kg-1.h-1. The sulfur amino acid-devoid diet significantly (P less than 0.05) reduced S, TM, RM, and TS. Supplementation of this diet with cystine reduced Met oxidation (P = 0.05). Therefore, two loci are quantitatively important regulatory points in Met conservation in vivo: (1) the distribution of Met between the pathways of protein anabolism and TM (Met locus) and (2) the distribution of homocysteine between RM and TS (homocysteine locus)

  20. 1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.

    Science.gov (United States)

    Macegoniuk, Katarzyna; Grela, Ewa; Palus, Jerzy; Rudzińska-Szostak, Ewa; Grabowiecka, Agnieszka; Biernat, Monika; Berlicki, Łukasz

    2016-09-08

    Urease inhibitors are considered promising compounds for the treatment of ureolytic bacterial infections, particularly infections resulting from Helicobacter pylori in the gastric tract. Herein, we present the synthesis and the inhibitory activity of novel and highly effective organoselenium compounds as inhibitors of Sporosarcina pasteurii and Helicobacter pylori ureases. These studied compounds represent a class of competitive reversible urease inhibitors. The most active compound, 2-phenyl-1,2-benzisoselenazol-3(2H)-one (ebselen), displayed Ki values equal to 2.11 and 226 nM against S. pasteurii and H. pylori enzymes, respectively, indicating ebselen as one of the most potent low-molecular-weight inhibitors of bacterial ureases reported to date. Most of these molecules penetrated through the cell membrane of the Gram-negative bacteria Escherichia coli (pGEM::ureOP) in vitro. Furthermore, whole-cell studies on the H. pylori J99 reference strain confirmed the high efficiency of the examined organoselenium compounds as urease inhibitors against pathogenic bacteria.

  1. The Temperature Dependence of the Partition of CH4 and C2H6 in Structure I Hydrates

    Science.gov (United States)

    Cheng, H.; Lu, W.

    2017-12-01

    At present, we mainly use hydrocarbon gas and carbon isotope composition to determine the gas source of natural gas hydrate. Judging the type of gas source plays a key role in the evaluation of hydrate reservoirs, but there is still controversy over this approach. Considering the crystal properties of hydrate, the process of aggregation and decomposition of natural gas hydrates may have an important effect on the gas composition. We used CH4 (C1), C2H6 (C2) and their mixture as gas sources to synthesize hydrates from aqueous solution in high-pressure capillary tubes. Gas concentration in hydrates grew at different temperatures was measured with quantitative Raman spectroscopy. The results show that concentrations of gas in pure methane and pure ethane hydrates increase with temperature. The results of the mixture are similar to pure gas below 288.15 K, the concentration of C1 in small cages (SC, 512) slowly increased, but the competitive relationship between methane and ethane in large cages (LC, 51262) become obvious after 288.15 K. From 278.15 K to 294.15 K, the value of C1/C2 decreased from 26.38 to 6.61, gradually closing to the original gas composition of 4. We find that gas hydrates are more likely to gather C1 when they accumulate. The lower the temperature is, the more obvious it will be, and the closer the value of C1/C2 is to the microbial gases.

  2. Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane.

    Science.gov (United States)

    Cobos, C J; Sölter, L; Tellbach, E; Troe, J

    2014-06-07

    The thermal decomposition reactions of CF3CF2H and CF3CFHCF3 have been studied in shock waves by monitoring the appearance of CF2 radicals. Temperatures in the range 1400-2000 K and Ar bath gas concentrations in the range (2-10) × 10(-5) mol cm(-3) were employed. It is shown that the reactions are initiated by C-C bond fission and not by HF elimination. Differing conclusions in the literature about the primary decomposition products, such as deduced from experiments at very low pressures, are attributed to unimolecular falloff effects. By increasing the initial reactant concentrations in Ar from 60 to 1000 ppm, a retardation of CF2 formation was observed while the final CF2 yields remained close to two CF2 per C2F5H or three CF2 per C3F7H decomposed. This is explained by secondary bimolecular reactions which lead to comparably stable transient species like CF3H, releasing CF2 at a slower rate. Quantum-chemical calculations and kinetic modeling help to identify the reaction pathways and provide estimates of rate constants for a series of primary and secondary reactions in the decomposition mechanism.

  3. Equilibrium Measurements of the NH3-CO2-H2O System: Speciation Based on Raman Spectroscopy and Multivariate Modeling

    Directory of Open Access Journals (Sweden)

    Maths Halstensen

    2017-01-01

    Full Text Available Liquid speciation is important for reliable process design and optimization of gas-liquid absorption process. Liquid-phase speciation methods are currently available, although they involve tedious and time-consuming laboratory work. Raman spectroscopy is well suited for in situ monitoring of aqueous chemical reactions. Here, we report on the development of a method for speciation of the CO2-NH3-H2O equilibrium using Raman spectroscopy and PLS-R modeling. The quantification methodology presented here offers a novel approach to provide rapid and reliable predictions of the carbon distribution of the CO2-NH3-H2O system, which may be used for process control and optimization. Validation of the reported speciation method which is based on independent, known, NH3-CO2-H2O solutions shows estimated prediction uncertainties for carbonate, bicarbonate, and carbamate of 6.45 mmol/kg H2O, 34.39 mmol/kg H2O, and 100.9 mmol/kg H2O, respectively.

  4. Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one

    Science.gov (United States)

    Manimekalai, A.; Vijayalakshmi, N.

    2015-02-01

    6-Phenylazo-3-(p-tolyl)-2H-chromen-2-one 4 was prepared and characterized by IR, 1H, and 13C NMR spectral studies. The optimized structure of the chromen-2-one 4 was investigated by the Gaussian 03 B3LYP density functional method calculations at 6-31G(d,p) basis set. The gauge-independent atomic orbital (GIAO) 13C and 1H chemical shift calculations for the synthesized chromen-2-one in CDCl3 were also made by the same method. The computed IR frequencies of the chromen-2-one and the corresponding vibrational assignments were analyzed by means of potential energy distribution (PED%) calculation using vibrational energy distribution analysis (VEDA) program. The first order hyperpolarizability (βtot), polarizability (α) and dipole moment (μ) were calculated using 6-311G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically. Stability of the chromen-2-one 4 molecule has been analyzed by calculating the intramolecular charge transfer using natural bond order (NBO) analysis. The molecular electrostatic potentials, HOMO-LUMO energy gap and geometrical parameters were also computed. Topological properties of the electronic charge density in chromen-2-one 4 were analyzed employing the Bader's Atoms in Molecule (AIM) theory which indicated the presence of intramolecular hydrogen bond in the molecule.

  5. Reduced dimension rovibrational variational calculations of the S1 state of C2H2. I. Methodology and implementation

    International Nuclear Information System (INIS)

    Changala, P. Bryan

    2014-01-01

    The bending and torsional degrees of freedom in S 1 acetylene, C 2 H 2 , are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S 1 state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator

  6. Synthesis and characterization of visible-active molybdenum disulfide (2H-MoS{sub 2}) nanospheres

    Energy Technology Data Exchange (ETDEWEB)

    Cheah, A. J., E-mail: cheahaijuan@gmail.com; Chiu, W. S., E-mail: w.s.chiu@um.edu.my [Low Dimensional Materials Research Centre, Physics Department, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Khiew, P. S., E-mail: PoiSim.Khiew@nottingham.edu.my [Division of Materials, Mechanics and Structures, Faculty of Engineering, University of Nottingham Malaysia Campus, 43500, Semenyih, Selangor (Malaysia); Radiman, S., E-mail: shahidan@ukm.edu.my; Hamid, M. A. A., E-mail: azmi@ukm.my [School of Applied Physcis, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor Darul Ehsan (Malaysia)

    2015-07-22

    In current study, a novel 2H-MoS{sub 2} nanospheres were successfully synthesized and underwent structural- as well as optical-property characterizations. The MoS{sub 2} were prepared by one pot hydrothermal approach through adopting L-cysteine as environmentally-benignchalcogenide precursor. TEM image shows that the as-synthesized MoS{sub 2} appear to be spherical in shape with size distribution in the range of 120 nm – 180 nm. HRTEM lattice-fringes imaging further elucidate that the interlayer spacing at the edges is equal to be 0.62 nm that correspond to (002) plane stacking. Also, the HRTEM image clearly-illustrate that the internal microstructure of MoS{sub 2} composed of randomly-arrayed alternating layers, which render the postulation that the formation of nanosphere is driven by self-assembly of individual layers into globular morphology. XRD diffractogram that appear to be broad and unresolved reveal the partially crystalline nature of the sample. Optical-absorption spectra depicts the sample is visible active with featureless absorption, which can attribute to indirect transition of the excitions generated. By using Tauc plot, the bandgap energy is determined to be 1.75 eV, which reflect the nanospheres are indeed visible-active nanostructures.

  7. Leaf water 18 O and 2 H enrichment along vertical canopy profiles in a broadleaved and a conifer forest tree.

    Science.gov (United States)

    Bögelein, Rebekka; Thomas, Frank M; Kahmen, Ansgar

    2017-07-01

    Distinguishing meteorological and plant-mediated drivers of leaf water isotopic enrichment is prerequisite for ecological interpretations of stable hydrogen and oxygen isotopes in plant tissue. We measured input and leaf water δ 2 H and δ 18 O as well as micrometeorological and leaf morpho-physiological variables along a vertical gradient in a mature angiosperm (European beech) and gymnosperm (Douglas fir) tree. We used these variables and different enrichment models to quantify the influence of Péclet and non-steady state effects and of the biophysical drivers on leaf water enrichment. The two-pool model accurately described the diurnal variation of leaf water enrichment. The estimated unenriched water fraction was linked to leaf dry matter content across the canopy heights. Non-steady state effects and reduced stomatal conductance caused a higher enrichment of Douglas fir compared to beech leaf water. A dynamic effect analyses revealed that the light-induced vertical gradients of stomatal conductance and leaf temperature outbalanced each other in their effects on evaporative enrichment. We conclude that neither vertical canopy gradients nor the Péclet effect is important for estimates and interpretation of isotopic leaf water enrichment in hypostomatous trees. Contrarily, species-specific non-steady state effects and leaf temperatures as well as the water vapour isotope composition need careful consideration. © 2017 John Wiley & Sons Ltd.

  8. The 2H(p,2p)n reaction at 508 MeV. Part I

    International Nuclear Information System (INIS)

    Punjabi, V.; Perdrisat, C.F.; Aniol, K.A.; Epstein, M.B.; Huber, J.P.; Margaziotis, D.J.; Bracco, A.; Davis, C.A.; Gubler, H.P.; Lee, W.P.; Poffenberger, P.R.; van Oers, W.T.H.; Postma, H.; Sebel, H.J.; Stetz, A.W.

    1988-09-01

    Differential cross sections for the reaction 2 H(p,2p)n at T p = 507 and 508 MeV are presented. The proton angle pairs chosen were 41.5 degrees with 41.4 and 50.0, 30.1 degrees with 44.0, 53,75, 61.0, and 68.0, 38.1 degrees -38.0 degrees, 44.1 degrees - 44.0 degrees, 47.1 degrees - 47.0 degrees and 50.0 degrees - 50.0 degrees. The data range over an energy window 100 MeV wide on one of the proton energies, the second energy being defined by the kinematic condition of a single neutron recoiling. The data are compared with the impulse approximation (IA) prediction and with the results of a nonrelativistic calculation of the six lowest-order Feynman diagrams describing the reaction. A previously known missing strength for the reaction in the small neutron recoil region is confirmed with much smaller experimental uncertainty; the missing strength persists up to 150 MeV/c neutron recoil. The onset of a systematic section excess relative to the IA near neutron recoil momentum 200 MeV is explored in detail. (Author) (37 refs., 17 figs.)

  9. Capture and dissociation in the complex-forming CH + H2 → CH2 + H, CH + H2 reactions.

    Science.gov (United States)

    González, Miguel; Saracibar, Amaia; Garcia, Ernesto

    2011-02-28

    The rate coefficients for the capture process CH + H(2)→ CH(3) and the reactions CH + H(2)→ CH(2) + H (abstraction), CH + H(2) (exchange) have been calculated in the 200-800 K temperature range, using the quasiclassical trajectory (QCT) method and the most recent global potential energy surface. The reactions, which are of interest in combustion and in astrochemistry, proceed via the formation of long-lived CH(3) collision complexes, and the three H atoms become equivalent. QCT rate coefficients for capture are in quite good agreement with experiments. However, an important zero point energy (ZPE) leakage problem occurs in the QCT calculations for the abstraction, exchange and inelastic exit channels. To account for this issue, a pragmatic but accurate approach has been applied, leading to a good agreement with experimental abstraction rate coefficients. Exchange rate coefficients have also been calculated using this approach. Finally, calculations employing QCT capture/phase space theory (PST) models have been carried out, leading to similar values for the abstraction rate coefficients as the QCT and previous quantum mechanical capture/PST methods. This suggests that QCT capture/PST models are a good alternative to the QCT method for this and similar systems.

  10. Synthesis and Microbiological Activity of Some Newly Synthesized Derivatives of 2-Oxo-2H-chromen-2-one

    Directory of Open Access Journals (Sweden)

    Majlinda Daci-Ajvazi

    2011-01-01

    Full Text Available By the action of 2-amino-5-methylthio-1,3,4-thiadiazole, 3-amino-5-methylisoxazole, 2-amino-6-fluorobenzothiazole, 2-amino-5-chloropyridine, respectively, on 4-chloro-2-oxo-2H-chromene-3-sulfonyl chloride, the corresponding 9-methylthio-7,7-dioxo-7,7a-dihydro-5-oxo-7λ6,10-dithia-8,11-diaza-cyclopenta[b] phenantren-6-one, 9-methyl-7,7-dioxo-7H-5,8-dioxa-7λ6-thia-7a,11-diaza-cyclopenta[b] phenantren-6-one, 9-fluoro-7,7-dioxo-7H-5-oxa-7λ6,12-dithia-7a,13-diaza-indeno[1,2-b] phenantren-6-one and 9-Chloro-7,7-dioxo-7H-5-oxa-7λ6-thia-7a,12-diaza-benzo[α]anthracen -6-one were formed and they have been isolated in satisfying yields. Based on the biological activity of chromene-2-ones and heterocyclic compounds condensed in position 3 and 4, we also studied microbiological activity of these new compounds (5-8, against Staphylococcus aureus ATCC 25923, Streptococcus pneumoniae, Aeromonas Salmonicida, Bacillus spp and some of them exhibited significant activity.

  11. Adsorption of Dissolved Gases (CH4, CO2, H2, Noble Gases) by Water-Saturated Smectite Clay Minerals

    Science.gov (United States)

    Bourg, I. C.; Gadikota, G.; Dazas, B.

    2016-12-01

    Adsorption of dissolved gases by water-saturated clay minerals plays important roles in a range of fields. For example, gas adsorption in on clay minerals may significantly impact the formation of CH4 hydrates in fine-grained sediments, the behavior of CH4 in shale, CO2 leakage across caprocks of geologic CO2 sequestration sites, H2 leakage across engineered clay barriers of high-level radioactive waste repositories, and noble gas geochemistry reconstructions of hydrocarbon migration in the subsurface. Despite its importance, the adsorption of gases on clay minerals remains poorly understood. For example, some studies have suggested that clay surfaces promote the formation of CH4 hydrates, whereas others indicate that clay surfaces inhibit the formation of CH4 hydrates. Here, we present molecular dynamics (MD) simulations of the adsorption of a range of gases (CH4, CO2, H2, noble gases) on clay mineral surfaces. Our results indicate that the affinity of dissolved gases for clay mineral surfaces has a non-monotone dependence on the hydrated radius of the gas molecules. This non-monotone dependence arises from a combination of two effects: the polar nature of certain gas molecules (in particular, CO2) and the templating of interfacial water structure by the clay basal surface, which results in the presence of interfacial water "cages" of optimal size for intermediate-size gas molecules (such as Ne or Ar).

  12. Crystal structure of human lysyl oxidase-like 2 (hLOXL2) in a precursor state.

    Science.gov (United States)

    Zhang, Xi; Wang, Qifan; Wu, Jianping; Wang, Jiawei; Shi, Yigong; Liu, Minhao

    2018-04-10

    Lysyl oxidases (LOXs), a type of copper- and lysyl tyrosylquinone (LTQ) -dependent amine oxidase, catalyze the oxidative deamination of lysine residues of extracellular matrix (ECM) proteins such as elastins and collagens and generate aldehyde groups. The oxidative deamination of lysine represents the foundational step for the cross-linking of elastin and collagen and thus is crucial for ECM modeling. Despite their physiological significance, the structure of this important family of enzymes remains elusive. Here we report the crystal structure of human lysyl oxidase-like 2 (hLOXL2) at 2.4-Å resolution. Unexpectedly, the copper-binding site of hLOXL2 is occupied by zinc, which blocks LTQ generation and the enzymatic activity of hLOXL2 in our in vitro assay. Biochemical analysis confirms that copper loading robustly activates hLOXL2 and supports LTQ formation. Furthermore, the LTQ precursor residues in the structure are distanced by 16.6 Å, corroborating the notion that the present structure may represent a precursor state and that pronounced conformational rearrangements would be required for protein activation. The structure presented here establishes an important foundation for understanding the structure-function relationship of LOX proteins and will facilitate LOX-targeting drug discovery. Copyright © 2018 the Author(s). Published by PNAS.

  13. Um estudo teórico de propriedades moleculares em complexos de hidrogênio trimoleculares C2H4···2HF, C2H2···2HF e C3h6···2HF A theoretical study of molecular properties of C2H4···2HF, C2H2···2HF AND C3H6···2HF trimolecular hydrogen-bonded complexes

    Directory of Open Access Journals (Sweden)

    Boaz G. Oliveira

    2008-01-01

    Full Text Available We present a theoretical study of molecular properties in C2H4···2HF, C2H2···2HF and C3H6···2HF trimolecular hydrogen-bonded complexes. From B3LYP/6-311++G(d,p calculations, the most important structural deformations are related to the C=C (C2H4, C≡C (C2H2, C-C (C3H6 and HF bond lengths. According to the Bader's atoms in molecules and CHELPG calculations, it was identified a tertiary interaction between the fluorine atom of the second hydrofluoric acid molecule and hydrogen atoms of the ethylene and acetylene within the C2H4···2HF and C2H2···2HF complexes, respectively. Additionally, the evaluation of the infrared spectrum characterized the new vibrational modes and bathochromic effect of the HF molecules.

  14. Accurate experimental determination of the isotope effects on the triple point temperature of water. I. Dependence on the "2H abundance

    International Nuclear Information System (INIS)

    Faghihi, V.; Aerts-Bijma, A.T.; Jansen, H.G.; Spriensma, J.J.; Meijer, H.A.J.; Peruzzi, A.; Geel, J. van

    2015-01-01

    Variation in the isotopic composition of water is one of the major contributors to uncertainty in the realization of the triple point of water (TPW). Although the dependence of the TPW on the isotopic composition of the water has been known for years, there is still a lack of a detailed and accurate experimental determination of the values for the correction constants. This paper is the first of two articles (Part I and Part II) that address quantification of isotope abundance effects on the triple point temperature of water. In this paper, we describe our experimental assessment of the "2H isotope effect. We manufactured five triple point cells with prepared water mixtures with a range of "2H isotopic abundances encompassing widely the natural abundance range, while the "1"8O and "1"7O isotopic abundance were kept approximately constant and the "1"8O - "1"7O ratio was close to the Meijer-Li relationship for natural waters. The selected range of "2H isotopic abundances led to cells that realised TPW temperatures between approximately -140 μK to + 2500 μK with respect to the TPW temperature as realized by VSMOW (Vienna Standard Mean Ocean Water). Our experiment led to determination of the value for the δ"2H correction parameter of A_2_H = 673 μK/(per thousand deviation of δ"2H from VSMOW) with a combined uncertainty of 4 μK (k = 1, or 1 s). (authors)

  15. Compound effect of CaCO3 and CaSO4·2H2O on the strength of steel slag: cement binding materials

    International Nuclear Information System (INIS)

    Qi, Liqian; Liu, Jiaxiang; Liu, Qian

    2016-01-01

    In this study, we replaced 30% of the cement with steel slag to prepare binding material; additionally, small amounts of CaCO 3 and CaSO 4 ·2H 2 O were added. This was done to study the compound effect of CaCO 3 and CaSO 4 ·2H 2 O on the strength of steel slag-cement binding materials. The hydration degree of the steel slag cementitious material was analyzed by XRD, TG and SEM. The results showed that the optimum proportions of CaCO 3 and CaSO 4 ·2H 2 O were 3% and 2%, respectively. Compared with the steel slag-cement binders without adding CaCO 3 and CaSO 4 ·2H 2 O, the compressive strength increased by 59.9% at 3 days and by 17.8% at 28 days. Acting as the nucleation matrix, CaCO 3 could accelerate the hydration of C 3 S. In addition, CaCO 3 was involved in the hydration reaction, generating a new hydration product, which could stably exist in a slurry. Meanwhile, CaSO 4 ·2H 2 O could increase the number of AFt. The compound effect of CaCO 3 and CaSO 4 ·2H 2 O enhanced the intensity of steel slag-cement binding materials and improved the whole hydration behavior. (author)

  16. Behaviour of high purity UO2/H2O interfaces under helium beam irradiation in deaerated conditions

    International Nuclear Information System (INIS)

    Mendes, E.

    2005-11-01

    A question put within the framework of the nuclear fuel storage worn in geological site is what become to them in the presence of water. The aim of a fundamental program, of PRECCI project (ECA), is to highlight the behaviour of interfaces which can be used as models for the interfaces nuclear spent fuel/water if the fuel is uranium UO 2 dioxide. This doctorate is interested in the effect of the alpha activity which is the only one that exist in the spent fuel after long periods. The aim is to identify the mechanisms of alteration and of leaching of surfaces under alpha irradiation. A method is developed to irradiate UO 2 /H 2 O interfaces in deaerated conditions with the beam of He 2+ produced by a cyclotron. The He 2+ ions cross an UO 2 disc and emerge in water with an energy of 5 MeV. Leachings under irradiation are carried with a large range of particles flux. The post-irradiation characterization of the surface of the discs realised by micro-Raman spectroscopy allowed to identify the alteration layer. It is made up of studtite UO 2 (O 2 ),4H 2 O, and of schoepite UO 3 ,xH 2 O. The analysis of the solutions shows that the uranium release strongly increases. The electrochemical properties of the interfaces under irradiation strongly differ from those before irradiation. This work allows to propose that the radiolytic species seen by the interface are it during the heterogeneous phase of evolution of the traces and are species of short lives. Modeling show that the radiolytic radicals species can migrate toward the interface and react with the UO 2 surface. (author)

  17. Mechanistic Studies of Cobalt-Catalyzed C(sp2)-H Borylation of Five-Membered Heteroarenes with Pinacolborane.

    Science.gov (United States)

    Obligacion, Jennifer V; Chirik, Paul J

    2017-07-07

    Studies into the mechanism of cobalt-catalyzed C(sp 2 )-H borylation of five-membered heteroarenes with pinacolborane (HBPin) as the boron source established the catalyst resting state as the trans -cobalt(III) dihydride boryl, ( iPr PNP)Co(H) 2 (BPin) ( iPr PNP = 2,6-( i Pr 2 PCH 2 ) 2 (C 5 H 3 N)), at both low and high substrate conversions. The overall first-order rate law and observation of a normal deuterium kinetic isotope effect on the borylation of benzofuran versus benzofuran-2- d 1 support H 2 reductive elimination from the cobalt(III) dihydride boryl as the turnover-limiting step. These findings stand in contrast to that established previously for the borylation of 2,6-lutidine with the same cobalt precatalyst, where borylation of the 4-position of the pincer occurred faster than the substrate turnover and arene C-H activation by a cobalt(I) boryl is turnover-limiting. Evaluation of the catalytic activity of different cobalt precursors in the C-H borylation of benzofuran with HBPin established that the ligand design principles for C- H borylation depend on the identities of both the arene and the boron reagent used: electron-donating groups improve catalytic activity of the borylation of pyridines and arenes with B 2 Pin 2 , whereas electron-withdrawing groups improve catalytic activity of the borylation of five-membered heteroarenes with HBPin. Catalyst deactivation by P-C bond cleavage from a cobalt(I) hydride was observed in the C-H borylation of arene substrates with C-H bonds that are less acidic than those of five-membered heteroarenes using HBPin and explains the requirement of B 2 Pin 2 to achieve synthetically useful yields with these arene substrates.

  18. Attempts To Catalyze the Electrochemical CO2-to-Methanol Conversion by Biomimetic 2e(-) + 2H(+) Transferring Molecules.

    Science.gov (United States)

    Saveant, Jean-Michel; Tard, Cédric

    2016-01-27

    In the context of the electrochemical and photochemical conversion of CO2 to liquid fuels, one of the most important issues of contemporary energy and environmental issues, the possibility of pushing the reduction beyond the CO and formate level and catalytically generate products such as methanol is particularly attractive. Biomimetic 2e(-) + 2H(+) is often viewed as a potential hydride donor. This has been the object of a recent interesting attempt (J. Am. Chem. Soc. 2014, 136, 14007) in which 6,7-dimethyl-4-hydroxy-2-mercaptopteridine was reported as a catalyst of the electrochemical conversion of CO2 to methanol and formate, based on cyclic voltammetric, (13)C NMR, IR, and GC analyses. After checking electrolysis at the reported potential and at a more negative potential to speed up the reaction, it appears, on (1)H NMR and gas chromatographic grounds, that there is neither catalysis nor methanol and nor formate production. (1)H NMR (with H2O presaturation) brings about an unambiguous answer to the eventual production of methanol and formate, much more so than (13)C NMR, which can even be misleading when no internal standard is used as in the above-mentioned paper. IR analysis is even less conclusive. Use of a GC technique with sufficient sensitivity confirmed the lack of methanol formation. The direct or indirect hydride transfer electrochemical reduction of CO2 to formate and to methanol remains an open question. Original ideas and efforts such as those discussed here are certainly worth tempting. However, in view of the importance of the stakes, it appears necessary to carefully check reports in this area.

  19. Tautomerism of 4-hydroxy-2,5-dimethyl-3(2H)-furanone: evidence for its enantioselective biosynthesis.

    Science.gov (United States)

    Raab, Thomas; Hauck, Tobias; Knecht, Anja; Schmitt, Ulrich; Holzgrabe, Ulrike; Schwab, Wilfried

    2003-08-01

    Chiral natural flavor compounds exhibit characteristic enantiomeric excesses due to stereoselective, enzymatically catalyzed reactions during biogenesis. Although the enzymatic formation of the strawberry key flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF; Furaneol(R)) is anticipated, the naturally occurring compound is racemic. As racemization due to keto-enol-tautomerism of HDMF could account for this observation, HDMF was investigated by (1)H-NMR spectroscopy tracing the exchange of the proton bound to the furanone-ring at C2 with deuteron from the medium (D(2)O). In addition, the racemization rate of HDMF was directly determined by cyclodextrin-modified capillary electrophoresis of enantiomerically enriched HDMF stored at different pH values. Tautomerism and the racemization rate of HDMF was lowest at pH values between 4 and 5. However, tautomerism and thus racemization was catalyzed under stronger acidic conditions (pH 2) and especially at pH values greater than 7, the value published for plant cell cytosol. Approximately 50% of the protons at C2 were exchanged with deuteron within 1 h at pH 7.2. Therefore, in order to demonstrate the enzymatic formation of HDMF, incubation experiments with Zygosaccharomyces rouxii as well as strawberry protein extract were carried out under slightly acidic conditions (pH 5), the most suitable pH value for studies on the enantiomeric ratio of HDMF. In both experiments the formation of enantiomerically enriched HDMF could be demonstrated for the first time, whereas incubation experiments under neutral conditions resulted in the detection of racemic HDMF. Copyright 2003 Wiley-Liss, Inc.

  20. Highly textured films of layered metal disulfide 2H-WS{sub 2}: Preparation and optoelectronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Matthaeus, A.; Ennaoui, A.; Fiechter, S. [Hahn-Meitner-Inst., Berlin (Germany)] [and others

    1997-03-01

    Highly textured films of 2H-WS{sub 2} can be obtained by sulfurization of up to 4 {micro}m thick WO{sub 3} layers in the presence of hydrogen using amorphous (quartz glass, glassy carbon) or crystalline (sapphire, Muscovite, highly oriented pyrolytic graphite) substrates. Best conditions have been found employing (00.1) oriented sapphire substrates with a 5 nm thick nickel layer interposed between substrate and oxide film (0.5 to 4 {micro}m thickness) and a reaction temperature ranging from 973 to 1,173 K. Depending on time the crystallites, oriented with their hexagonal basal planes parallel to the substrate, exhibited a lateral extension of up to 20 {micro}m and a thickness of {le}300 nm. Conductivity measurements of the films showed a p-type conductivity in the range from 0.1 to 3 {Omega}{sup {minus}1} cm{sup {minus}1} and a lateral mobility as high as 105 cm{sup 2}/V s at room temperature. The conductivity type has been confirmed by ultraviolet photoelectron and x-ray photoelectron spectroscopy which were compared with n-type single crystals. A freestanding film pealed off from a Pt coated quartz substrate and mounted on a brass holder was investigated photoelectrochemically. Using a 0.2 M Fe{sup 2+}/Fe{sup 3+} redox electrolyte in 0.5 M H{sub 2}SO{sub 4} an open-circuit voltage of {approx}100 mV and a short-circuit current of 5 mA/cm{sup 2} has been detected for the first time.

  1. Surface studies of UFe2 and evaluation of its catalytic properties with a 2H2:CO mixture

    International Nuclear Information System (INIS)

    Schultz, J.; Naegele, J.; Spirlet, J.C.; Colmenares, C.

    1987-01-01

    The reactivity of UFe 2 with O 2 , CO and CO 2 were studied using x-ray photoelectron spectroscopy (XPS). Adsorption of O 2 on clean UFe 2 surfaces (Fe/U ≅ 2.0), produced by argon-ion sputtering, leads to the formation of UO 2 and depletion of Fe from the surface layer probed by XPS (Fe/U ≅ 0.8). The oxidation state of Fe in this layer, as determined by XPS (Fe 2p/sub 3/2/ = 710.4 eV), is between Fe +2 and Fe +3 of pure Fe oxides. Exposure of sputtered-clean UFe 2 to CO and CO 2 results in a slight broadening of the U 4f peaks, indicating U oxidation, and some Fe depletion in the analyzed layer (Fe/U ≅ 1.7). The O ls (530.2 and 530.4 eV for CO and CO 2 , respectively) and C ls (282.7 and 282.6 eV for CO and CO 2 , respectively) indicate that dissociative chemisorption to O and C atoms occurs. UFe 2 ground into a fine powder was tested as a catalyst in a differential high-pressure flow reactor with a 2H 2 :CO gas mixture. A significant amount of methanol and hydrocarbons are produced at 577K; while hydrocarbons are the main products (>99%) at 739K. XPS analysis of the used catalyst indicates that U is present as UO/sub 2+x/ and Fe as Fe 2 O 3

  2. Phase I trial of gefitinib with concurrent radiotherapy and fixed 2-h gemcitabine infusion, in locally advanced pancreatic cancer

    International Nuclear Information System (INIS)

    Maurel, Joan; Martin-Richard, Marta; Conill, Carlos; Sanchez, Marcelo; Petriz, Lourdes; Gines, Angels; Miquel, Rosa; Gallego, Rosa; Cajal, Rosana; Ayuso, Carmen; Navarro, Salvador; Marmol, Maribel; Nadal, Cristina; Auge, Josep Maria; Fernandez-Cruz, Laureano; Gascon, Pere

    2006-01-01

    Purpose: Pancreatic cancers are resistant to radiotherapy (RT) and current chemotherapy agents. Epidermal growth factor receptor is overexpressed in pancreatic cancer, and in vitro studies have shown that epidermal growth factor receptor inhibitors can overcome radio- and chemoresistance. The aim of the study was to determine whether the addition of gefitinib to RT and gemcitabine for patients with locally advanced pancreatic carcinoma (LAPC) was feasible and safe. Methods and Materials: Eighteen patients with pathologically proven LAPC, based on major vascular invasion based on helical computed tomography (CT) and endoscopic ultrasound, were entered into the study. The targeted irradiated volume included the tumor and 2-cm margin. Prophylactic irradiation of regional nodes was not allowed. Patients with >500 cm 3 of planning tumor volume were excluded. An initial cohort of 6 patients was treated with RT (45 Gy/25 fractions/5 weeks) plus concomitant gefitinib (250 mg/day). Successive cohorts of patients received 100, 150, and 200 mg/m 2 /day of gemcitabine in a 2-h infusion over Weeks 1, 2, 3, 4, and 5 with gefitinib (250 mg/day) and RT. Gefitinib was continued after RT until progression. A pharmacodynamic study of angiogenic markers was also performed to evaluate a possible antiangiogenic effect. Results: There were no dose-limiting toxicities. Common toxicities were mild neutropenia, asthenia, diarrhea, cutaneous rash and nausea/vomiting. The median (95% confidence interval [CI]) progression-free survival was 3.7 (95% CI = 1.9-5.5) months, and the median overall survival was 7.5 (95% CI 5.2-9.9) months. No significant reduction of vascular endothelial growth factor and interleukin-8 was observed after treatment. Conclusion: Our results support that the combination of gefitinib, RT, and gemcitabine has an acceptable toxicity but with modest activity in LAPC

  3. Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory

    Science.gov (United States)

    Fu, Bina; Han, Yong-Chang; Bowman, Joel M.; Angelucci, Luca; Balucani, Nadia; Leonori, Francesca; Casavecchia, Piergiorgio

    2012-01-01

    The O(3P) + C2H4 reaction, of importance in combustion and atmospheric chemistry, stands out as a paradigm reaction involving triplet- and singlet-state potential energy surfaces (PESs) interconnected by intersystem crossing (ISC). This reaction poses challenges for theory and experiments owing to the ruggedness and high dimensionality of these potentials, as well as the long lifetimes of the collision complexes. Primary products from five competing channels (H + CH2CHO, H + CH3CO, H2 + CH2CO, CH3 + HCO, CH2 + CH2O) and branching ratios (BRs) are determined in crossed molecular beam experiments with soft electron-ionization mass-spectrometric detection at a collision energy of 8.4 kcal/mol. As some of the observed products can only be formed via ISC from triplet to singlet PESs, from the product BRs the extent of ISC is inferred. A new full-dimensional PES for the triplet state as well as spin-orbit coupling to the singlet PES are reported, and roughly half a million surface hopping trajectories are run on the coupled singlet-triplet PESs to compare with the experimental BRs and differential cross-sections. Both theory and experiment find almost equal contributions from the two PESs to the reaction, posing the question of how important is it to consider the ISC as one of the nonadiabatic effects for this and similar systems involved in combustion chemistry. Detailed comparisons at the level of angular and translational energy distributions between theory and experiment are presented for the two primary channel products, CH3 + HCO and H + CH2CHO. The agreement between experimental and theoretical functions is excellent, implying that theory has reached the capability of describing complex multichannel nonadiabatic reactions. PMID:22665777

  4. The nitrogen acceptor in 2H-Polytype synthetic MoS2. Frequency and temperature dependent ESR analysis

    International Nuclear Information System (INIS)

    Schoenaers, Ben; Stesmans, Andre; Afanas'ev, Valery V.

    2017-01-01

    In extending on recent electron spin resonance (ESR) work which has revealed the N acceptor (N substituting for S site) in 2H-polytype bulk synthetic MoS 2 , the dopant is extensively analyzed in terms of its frequency, temperature (T), and magnetic field B angular dependent ESR spectral characteristics. For B parallel c-axis, the multi-frequency analysis confirms the ESR spectrum as being composed of a 14 N hyperfine (hf) triplet with hf splitting constant A parallel = 14.7 ± 0.2 G (B parallel c-axis) and making up ∼74% of the total spectrum intensity, superimposed on a central line centered at about equal g-value [g parallel = 2.032(2)]. The presence of the latter signal, points to some non-uniformity in dopant distribution, that is, clustering, with about ∼26% of the total N response not originating from N incorporated in the preferred ''isolated'' dopant configuration. Angular dependent measurements reveal distinct anisotropy of the hf matrix, whereas ESR probing over a wide T-range exposes drastic signal broadening with increasing T above ∼150 K. Detailed study of the N acceptor signal intensity versus T at Q-band reveals an activation energy E a = 50 ± 10 meV, herewith consolidating the value reported initially. Besides unveiling the S-site substitutional N impurity as an appropriate p-type dopant for MoS 2 , the total of the ESR work establishes a basic frame of the N acceptor ESR characteristics, giving way for further in-depth theoretical perusal. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Influence of landscape features on variation of δ2H and δ18O in seasonal mountain snowpack

    Science.gov (United States)

    Kipnis, E. L.; Chapple, W.; Frank, J. M.; Traver, E.; Ewers, B. E.; Williams, D. G.

    2014-12-01

    Streamflow contributions from snowpack remain difficult to predict in snow dominated headwater catchments in the Rocky Mountains. There remains considerable uncertainty in how environmental change in mountain watersheds alter seasonal snowpack accumulation and development and how these relationships translate from gaged to ungaged catchments. Stable isotope analysis is a valuable tool for determining the contribution and changes of different source inputs to catchment water budgets. Stable isotope values in snowpack integrate source inputs and processes such as water vapor exchange, selective redistribution, and melt. For better understanding of how these physical processes vary at local and catchment scales, snowpack density, depth, snow water equivalence (SWE), δ2H and δ18O were examined at peak snowpack in spring 2013 and 2014 and at monthly time steps throughout the winter of 2013-2014. Distributed data and sample collection occurred between 2400 and 3300 m elevation across two pine beetle and spruce beetle impacted forest stands with variable canopy cover in the Libby Creek and Nash Fork Little Laramie River basins, Medicine Bow Range, Wyoming. Peak snowpack within these watersheds was 10% below historic average in 2013 and 50% above average in 2014 (NRCS Snotel data). Even with these contrasting peak snowpack patterns, elevation described less than 40% of the spatial variation of snow water equivalents (SWE) across the watersheds for both seasons. Hydrogen and oxygen isotope ratio values of snowpack sampled monthly in 2014 revealed early season separation from the local meteoric water line, suggesting some kinetic isotope effects. However, isotope ratio values at peak snowpack in 2013 reflected no such signal at any sampling location. The influence of landscape position and canopy cover will be modeled to detect and scale spatial and temporal changes in SWE and stable isotope composition of snowpack. Such an approach will provide increased understanding of

  6. OPTICAL CONSTANTS AND BAND STRENGTHS OF CH4:C2H6 ICES IN THE NEAR- AND MID-INFRARED

    International Nuclear Information System (INIS)

    Molpeceres, Germán; Ortigoso, Juan; Escribano, Rafael; Maté, Belén; Satorre, Miguel Angel; Millán, Carlos

    2016-01-01

    We present a spectroscopic study of methane–ethane ice mixtures. We have grown CH 4 :C 2 H 6 mixtures with ratios 3:1, 1:1, and 1:3 at 18 and 30 K, plus pure methane and ethane ices, and have studied them in the near-infrared (NIR) and mid-infrared (MIR) ranges. We have determined densities of all species mentioned above. For amorphous ethane grown at 18 and 30 K we have obtained a density of 0.41 and 0.54 g cm −3 , respectively, lower than a previous measurement of the density of the crystalline species, 0.719 g cm −3 . As far as we know this is the first determination of the density of amorphous ethane ice. We have measured band shifts of the main NIR methane and ethane features in the mixtures with respect to the corresponding values in the pure ices. We have estimated band strengths of these bands in the NIR and MIR ranges. In general, intensity decay in methane modes was detected in the mixtures, whereas for ethane no clear tendency was observed. Optical constants of the mixtures at 30 and 18 K have also been evaluated. These values can be used to trace the presence of these species in the surface of trans-Neptunian objects. Furthermore, we have carried out a theoretical calculation of these ice mixtures. Simulation cells for the amorphous solids have been constructed using a Metropolis Monte Carlo procedure. Relaxation of the cells and prediction of infrared spectra have been carried out at density functional theory level.

  7. Shell model calculation of the nuclear moments of 9Li in a 2hω space

    International Nuclear Information System (INIS)

    Chang, Y.; Meder, M.R.

    1984-01-01

    A recent measurement of the magnitude of quadrupole moment of the ground state of 9 Li, Q( 9 Li), finds that Vertical BarQ( 9 Li)/Q( 7 Li)Vertical Bar = 0.88 +- 0.18. A variety of shell-model calculations, using p-shell wave functions, predict Q( 9 Li)approx. =1.3Q( 7 Li) and yield quadrupole moments whose magnitudes are approximately half the experimental values. Agreement between theory and experiment is improved when effective charges are used, although the results are still not completely satisfactory. A calculation of the wave functions of the low-lying states of 7 Li and 9 Li using a modified version of the Sussex matrix elements in a model space, including all 0hω and 2hω excitations, has been performed. The resulting value for Q( 9 Li) was -3.46 fm 2 as ray transitions in /sup 52,53/Cr and /sup 54,55/Mn have been observed using 7 Li( 51 V,xn yp zα γ) fusion-evaporation reactions and γ-particle coincidence techniques. The experiment involved the same reaction at the same center-of-mass energy as the earlier work of Poletti et al., but with target and projectile interchanged. In the present work, eight additional transitions have been identified as occurring in 52 Cr. This provides corroboration of results obtained more recently via 50 Ti(α,2nγ) 52 Cr reaction studies. A simple, efficient approach to the spectroscopy of weakly populated nuclear states which provides for unambiguous isotopic assignments is thus demonstrated

  8. Adsorption of cobalt (II) octaethylporphyrin and 2H-octaethylporphyrin on Ag(111): new insight into the surface coordinative bond

    International Nuclear Information System (INIS)

    Bai Yun; Buchner, Florian; Kellner, Ina; Schmid, Martin; Vollnhals, Florian; Steinrueck, Hans-Peter; Marbach, Hubertus; Michael Gottfried, J

    2009-01-01

    The adsorption of cobalt (II) octaethylporphyrin (CoOEP) and 2H-octaethylporphyrin (2HOEP) on Ag(111) was investigated with scanning tunneling microscopy (STM) and photoelectron spectroscopy (XPS/UPS), in order to achieve a detailed mechanistic understanding of the surface chemical bond of coordinated metal ions. Previous studies of related systems, especially cobalt (II) tetraphenylporphyrin (CoTPP) on Ag(111), have revealed adsorption-induced changes of the oxidation state of the Co ion and the appearance of a new valence state. These effects were attributed to a covalent interaction of the Co ion with the silver substrate. However, recent studies show that the porphyrin ligand of adsorbed CoTPP undergoes a pronounced saddle-shape distortion, which could alter the electronic structure and thus provide an alternative explanation for the new valence state previously attributed to the formation of a surface coordinative bond. With the octaethylporphyrins investigated here, which were found to adsorb in a flat, undistorted conformation on Ag(111), the effects of geometric distortion can be separated from those of the electronic interaction with the substrate. The CoOEP monolayer gives rise to an adsorption-induced shift of the Co 2p signal (-1.9 eV relative to the multilayer), a new valence state at 0.6 eV below the Fermi energy, and a work-function shift of -0.84 eV (2HOEP: -0.44 eV) relative to the clean surface. Comparison with data for the distorted CoTPP confirms the existence of a covalent ion-surface interaction that is insensitive to the conformation of the ligand.

  9. Ordering of calcium and vacancies in calcium catapleiite CaZr[Si3O9] • 2H2O

    International Nuclear Information System (INIS)

    Aksenov, S. M.; Portnov, A. M.; Chukanov, N. V.; Rastsvetaeva, R. K.; Nelyubina, Yu. V.; Kononkova, N. N.; Akimenko, M. I.

    2016-01-01

    A sample of holotypic calcium catapleiite from the Burpala alkaline massif (Northern Baikal, Russia) is studied by single crystal X-ray analysis at 120 K and IR spectroscopy. The empirical formula of calcium catapleiite is Ca 0.97 Na 0.02 Zr 1.01 Si 3 O 9 • 2H 2 O (Z = 4). The X-ray diffraction study confirms the orthorhombic unit cell with the following parameters: a = 7.406(1), b = 12.687(1), and c = 10.112(1) Å; V = 950.1(2) Å 3 ; space group Pbnn. The crystal structure is refined in the anisotropic approximation of atomic displacement parameters using 1177 reflections with I > 2σ(I) to the final R = 2.91%. The structure of calcium catapleiite under study is based on the microporous heteropolyhedral framework formed by ZrO 6 octahedra and threemembered silicon–oxygen rings [Si 3 O 9 ]. It is on the whole analogous to the structures of the samples studied earlier, but differs from them by a high degree of ordering of calcium and vacancies at extraframework positions. The distribution of calcium over Ca1 and Ca2 positions in the calcium catapleiite structure leads to the formation of zigzag chains of the …Ca1–Zr–Ca1–Zr… and …Ca2–h–Ca2–□… types. Low occupancy of the Ca2 position and its alternation with the vacancy are prerequisites for potential Ca 2+ cationic conduction.

  10. Observation of Isotope Ratios (δ2H, δ18O, 87Sr/86Sr) of Tap Water in Urban Environments

    Science.gov (United States)

    Mancuso, C. J.; Tipple, B. J.; Ehleringer, J. R.

    2014-12-01

    Urban environments are centers for rapidly growing populations. In order to meet the culinary water needs of these areas, municipal water departments use water from multiple locations and/or sources, often piped differentially to different locations within a municipality. This practice creates isotopically distinct locations within an urban area and therefore provides insight to urban water management practices. In our study we selected urban locations in the Salt Lake Valley, UT (SLV) and San Francisco Bay Area, CA (SFB) where we hypothesized geographically distinct water isotopic ratio differences existed. Within the SLV, municipal waters come from the same mountainous region, but are derived from different geologically distinct watersheds. In contrast, SFB waters are derived from regionally distinct water sources. We hypothesized that the isotope ratios of tap waters would differ based upon known municipal sources. To test this, tap water samples were collected throughout the urban regions in SLV and SFB and analyzed for δ2H, δ18O and 87Sr/86Sr isotope ratios. Seasonal collections were also made to assess if isotope ratios differed throughout the year. Within SLV and SFB, different regions were characterized by distinct paired δ18O and 87Sr/86Sr values. These different realms also agreed with known differences in municipal water supplies within the general geographic region. Waters from different cities within Marin County showed isotopic differences, consistent with water derived from different local reservoirs. Seasonal variation was observed in paired δ18O and 87Sr/86Sr values of tap water for some locations within SLV and SFB, indicating management decisions to shift from one water source to another depending on demand and available resources. Our study revealed that the δ18O and 87Sr/86Sr values of tap waters in an urban region can exhibit significant differences despite close spatial proximity if districts differ in their use of local versus

  11. Impact of folic acid intake during pregnancy on genomic imprinting of IGF2/H19 and 1-carbon metabolism.

    Science.gov (United States)

    Tserga, Aggeliki; Binder, Alexandra M; Michels, Karin B

    2017-12-01

    Folic acid is an essential component of 1-carbon metabolism, which generates methyl groups for DNA methylation. Disruption of genomic imprinting leads to biallelic expression which may affect disease susceptibility possibly reflected in high levels of S -adenosyl-homocysteine (SAH) and low levels of S -adenosyl-methionine (SAM). We investigated the association between folic acid supplementation during pregnancy and loss of imprinting (LOI) of IGF2 and H19 genes in placentas and cord blood of 90 mother-child dyads in association with the methylenetetrahydrofolate reductase ( MTHFR ) genotype. Pyrosequencing was used to evaluate deviation from monoallelic expression among 47 placentas heterozygous for H19 and 37 placentas and cord blood tissues heterozygous for IGF2 and H19 methylation levels of 48 placentas. We detected relaxation of imprinting (ROI) and LOI of H19 in placentas not associated with differences in methylation levels of the H19ICR. Placentas retained monoallelic allele-specific gene expression of IGF2 , but 32.4% of cord blood samples displayed LOI of IGF2 and 10.8% showed ROI. High SAH levels were significantly associated with low H19 methylation. An interesting positive association between SAM/SAH ratio and high H19 methylation levels was detected among infants with low B 12 levels. Our data suggest profound differences in regulation of imprinting in placenta and cord blood; a lack of correlation of the methylome, transcriptome, and proteome; and a complex regulatory feedback network between free methyl groups and genomic imprinting at birth.-Tserga, A., Binder, A. M., Michels, K. B. Impact of folic acid intake during pregnancy on genomic imprinting of IGF2/H19 and 1-carbon metabolism. © FASEB.

  12. The δ2H and δ18O of tap water from 349 sites in the United States and selected territories

    Science.gov (United States)

    Coplen, Tyler B.; Landwehr, Jurate M.; Qi, Haiping; Lorenz, Jennifer M.

    2013-01-01

    Because the stable isotopic compositions of hydrogen (δ2H) and oxygen (δ18O) of animal (including human) tissues, such as hair, nail, and urine, reflect the δ2H and δ18O of water and food ingested by an animal or a human and because the δ2H and δ18O of environmental waters vary geographically, δ2H and δ18O values of tap water samples collected in 2007-2008 from 349 sites in the United States and three selected U.S. territories have been measured in support of forensic science applications, creating one of the largest databases of tap water δ2H and δ18O values to date. The results of replicate isotopic measurements for these tap water samples confirm that the expanded uncertainties (U = 2μc) obtained over a period of years by the Reston Stable Isotope Laboratory from δ2H and δ18O dual-inlet mass spectrometric measurements are conservative, at ±2‰ and ±0.2 ‰, respectively. These uncertainties are important because U.S. Geological Survey data may be needed for forensic science applications, including providing evidence in court cases. Half way through the investigation, an isotope-laser spectrometer was acquired, enabling comparison of dual-inlet isotope-ratio mass spectrometric results with isotope-laser spectrometric results. The uncertainty of the laser-based δ2H measurement results for these tap water samples is comparable to the uncertainty of the mass spectrometric method, with the laser-based method having a slightly lower uncertainty. However, the δ18O uncertainty of the laser-based method is more than a factor of ten higher than that of the dual-inlet isotoperatio mass spectrometric method.

  13. Collective flows of protons and $\\pi^-$ mesons in $^{2}$H + C, Ta and He plus C, Ta collisions at 3.4 GeV/nucleon

    CERN Document Server

    Chkhaidze, L; Djobava, T; Kladnitskaya, E; Kharkhelauri, L; Uzhinsky, V

    2011-01-01

    Collective flows of protons and negative pions have been studied in (2)H + C, Ta and He + C, Ta collisions at an energy of 3.4 GeV/nucleon. The data have been obtained by the 2-m Propane Bubble Chamber (PBC-500) at JINR. It is found that the directed flow of protons and pi(-) mesons characterized by d /d(y) increases with increase of the mass numbers of colliding nucleus pairs; the elliptic proton flow points out of the reaction plane and also strengthens as the system mass increases; the negative pion directed flow is in the same reaction plane as the proton flow for the lighter (2H + C, He + C) systems and in the opposite direction for the heavier ((2)H + Ta, He + Ta) systems. In (2)H + C, He + C, C + C, C + Ne, (2)H + Ta, He + Ta, C + Cu, and C + Ta collisions, the linear dependence of directed and elliptic flow parameters from mass numbers of projectile and target nuclei, (A(P).A(T))(1/2), is similar for protons while for pi(-) mesons the dependence of directed flow parameters is stronger. The ultrarelati...

  14. Novel 2D or 3D alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand

    Science.gov (United States)

    Du, Zi-Yi; Wen, He-Rui; Xie, Yong-Rong

    2008-11-01

    Three novel alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand, namely, [Ca(O 3SC 2H 4PO 3H)(H 2O) 2] ( 1), [Sr(O 3SC 2H 4PO 3H)] ( 2) and [Ba 2(O 3SC 2H 4PO 3H) 2] ( 3), have been synthesized by hydrothermal reactions. They represent the first structurally characterized alkaline-earth metal complexes of phosphonic acid attached with a sulfonate group. The structure of compound 1 features a 2D layer based on 1D chains of [Ca 2(PO 3) 2] bridged by -CH 2-CH 2-SO 3- groups. Compounds 2 and 3 show pillar-layer architecture based on two different inorganic layers linked by -CH 2-CH 2- groups. The inorganic layer in compound 2 features a 1D chain of edge-sharing SrO 8 polyhedra whereas that in compound 3 features an edge-sharing Ba 2O 14 di-polyhedral unit which is further corner-shared with four neighboring ones. The [O 3S-C 2H 4-PO 3H] 2- ligand shows diverse coordination modes in the three alkaline-earth metal sulfonate-phosphonates.

  15. A Putative Chloroplast-Localized Ca(2+)/H(+) Antiporter CCHA1 Is Involved in Calcium and pH Homeostasis and Required for PSII Function in Arabidopsis.

    Science.gov (United States)

    Wang, Chao; Xu, Weitao; Jin, Honglei; Zhang, Taijie; Lai, Jianbin; Zhou, Xuan; Zhang, Shengchun; Liu, Shengjie; Duan, Xuewu; Wang, Hongbin; Peng, Changlian; Yang, Chengwei

    2016-08-01

    Calcium is important for chloroplast, not only in its photosynthetic but also nonphotosynthetic functions. Multiple Ca(2+)/H(+) transporters and channels have been described and studied in the plasma membrane and organelle membranes of plant cells; however, the molecular identity and physiological roles of chloroplast Ca(2+)/H(+) antiporters have remained unknown. Here we report the identification and characterization of a member of the UPF0016 family, CCHA1 (a chloroplast-localized potential Ca(2+)/H(+) antiporter), in Arabidopsis thaliana. We observed that the ccha1 mutant plants developed pale green leaves and showed severely stunted growth along with impaired photosystem II (PSII) function. CCHA1 localizes to the chloroplasts, and the levels of the PSII core subunits and the oxygen-evolving complex were significantly decreased in the ccha1 mutants compared with the wild type. In high Ca(2+) concentrations, Arabidopsis CCHA1 partially rescued the growth defect of yeast gdt1Δ null mutant, which is defective in a Ca(2+)/H(+) antiporter. The ccha1 mutant plants also showed significant sensitivity to high concentrations of CaCl2 and MnCl2, as well as variation in pH. Taken these results together, we propose that CCHA1 might encode a putative chloroplast-localized Ca(2+)/H(+) antiporter with critical functions in the regulation of PSII and in chloroplast Ca(2+) and pH homeostasis in Arabidopsis. Copyright © 2016 The Author. Published by Elsevier Inc. All rights reserved.

  16. Ab initio calculation of the transition-state properties and addition rate constants for H + C2H2 and selected isotopic analogues

    International Nuclear Information System (INIS)

    Harding, L.B.; Wagner, A.F.; Bowman, J.M.; Schatz, G.C.; Christoffel, K.

    1982-01-01

    GVB-POL-CI ab initio calculations of the geometries, energetics, and normal mode frequencies of C 2 H 2 , C 2 H 3 , and the transition state for the addition reaction of H + C 2 H 2 are presented. In addition, normal mode frequencies for the isotopic variants D + C 2 D 2 , D + C 2 H 2 , and H + C 2 D 2 are preented. These results are compared to experimental values for C 2 H 2 and to ab initio values of Hagase and Kern, and semiempirical values of Keil, Lynch, Cowfer, and Michael. The results are also used to calculate the apparent bimolecular addition rate constant using conventional RRKM theory for chemical activation. The calculated rate constants and their isotopic variants are compared as a function of temperature and pressure to available experimental information. The agreement is little different from that obtained by Keil et al. with a similar calculation using semiempirical values for acetylene, transition-state, and vinyl radical properties. In particular, the calculated high-pressure limit of the rate constant appears to be at least 1 order of magnitude higher than the experimental limit. Several possible reasons for this discrepancy are discussed

  17. Measurement of the C{sub 2}H{sub 2} destruction kinetics by infrared laser absorption spectroscopy in a pulsed low pressure dc discharge

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, A [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Guaitella, O [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Gatilova, L [LPTP, Ecole Polytechnique, CNRS, Route de Saclay, 91 128 Palaiseau Cedex (France); Hannemann, M [INP-Greifswald, Friedrich-Ludwig-Jahn-Str. 19, 17489 Greifswald (Germany); Roepcke, J [INP-Greifswald, Friedrich-Ludwig-Jahn-Str. 19, 17489 Greifswald (Germany)

    2007-04-07

    The kinetics of destruction of C{sub 2}H{sub 2} is investigated in a low pressure pulsed dc discharge in dry air. Tuneable diode laser absorption spectroscopy in the mid-infrared region (1350 cm{sup -1}) has been used to measure the influence of (i) the pulse duration (ii) the pulse repetition rate and (iii) the pulse current on the C{sub 2}H{sub 2} concentration in situ the discharge tube. First, it is shown that in the plasma region under flow conditions the time averaged concentration of C{sub 2}H{sub 2} depends only on the time averaged discharge current. Second, time resolved measurements have been performed in a closed reactor, i.e. under static conditions. A simple kinetic modelling of the pulsed discharge leads to a good agreement with the experimental results and shows that the oxidation rate of C{sub 2}H{sub 2} is mainly controlled by the time averaged concentration of O atoms. Finally, the influence of porous TiO{sub 2} photocatalyst on the C{sub 2}H{sub 2} oxidation rate is reported.

  18. Measurement of the C2H2 destruction kinetics by infrared laser absorption spectroscopy in a pulsed low pressure dc discharge

    International Nuclear Information System (INIS)

    Rousseau, A; Guaitella, O; Gatilova, L; Hannemann, M; Roepcke, J

    2007-01-01

    The kinetics of destruction of C 2 H 2 is investigated in a low pressure pulsed dc discharge in dry air. Tuneable diode laser absorption spectroscopy in the mid-infrared region (1350 cm -1 ) has been used to measure the influence of (i) the pulse duration (ii) the pulse repetition rate and (iii) the pulse current on the C 2 H 2 concentration in situ the discharge tube. First, it is shown that in the plasma region under flow conditions the time averaged concentration of C 2 H 2 depends only on the time averaged discharge current. Second, time resolved measurements have been performed in a closed reactor, i.e. under static conditions. A simple kinetic modelling of the pulsed discharge leads to a good agreement with the experimental results and shows that the oxidation rate of C 2 H 2 is mainly controlled by the time averaged concentration of O atoms. Finally, the influence of porous TiO 2 photocatalyst on the C 2 H 2 oxidation rate is reported

  19. Stable isotope (δ18O and δ2H) data for precipitation, stream water, and groundwater in Puerto Rico

    Science.gov (United States)

    Scholl, Martha A.; Torres-Sanchez, Angel; Rosario-Torres, Manuel

    2014-01-01

    , hurricanes, and cold fronts, although frequent low-intensity orographic showers occur throughout the year in the mountains. The stable isotope signatures of rainfall (δ2H and δ18O) are broadly correlated with the weather type that produced the rainfall (Scholl and others, 2009; Scholl and Murphy, 2014).

  20. 2H(p, pp) n reaction as a probe of the short-range nuclear force

    International Nuclear Information System (INIS)

    Haftel, M.I.; Petersen, E.L.; Wallace, J.M.

    1976-01-01

    We examine the feasibility of using the 2 H(p, pp) n reaction as a means of extracting information about the short-range behavior of the nuclear force not obtainable from N-N scattering experiments. To do this we use several separable potentials and examine the predicted cross section in various regions of phase space and for beam energies between 14 and 65 MeV. The questions that we address are likely to be insensitive to Coulomb effects. Both the form factor and the energy dependence of the potentials have been modified from the usual Yamaguchi form. The form of the energy dependence is chosen to obtain phase-shift equivalence for two different form factors while guaranteeing a unitary two-body scattering amplitude. The sensitivity of breakup results to the on-shell and off-shell aspects of the nuclear force is examined and discussed. Significant on-shell sensitivity occurs for breakup amplitudes in all states and for cross sections over all regions of phase space. Off-shell sensitivity appears only in the S = 1/2, L = 0 breakup amplitudes, with all S = 3/2 and all L > 0 amplitudes exhibiting negligible off-shell dependence. This result leads to only a very small (< or = 5%) off-shell sensitivity for quasifree scattering. However, cross sections far from quasifree scattering, and in particular cross sections in the final-state interaction region of phase space, exhibit as much as a 50% variation for phase-shift-equivalent potentials. This sensitivity is small at low beam energy and increases with increasing energy. The energy dependence at negative energies of one potential is also altered to adjust the triton binding energy. This enables us to compare phase-shift-equivalent potentials differing off shell but predicting the same triton binding energy. The energy dependence of this potential is somewhat unconventional. Fixing of the triton binding energy reduces the off-shell sensitivity appreciably only for E approximately-less-than 20 MeV

  1. A yeast expression system for functional and pharmacological studies of the malaria parasite Ca2+/H+ antiporter

    Directory of Open Access Journals (Sweden)

    Salcedo-Sora J

    2012-08-01

    Full Text Available Abstract Background Calcium (Ca2+ signalling is fundamental for host cell invasion, motility, in vivo synchronicity and sexual differentiation of the malaria parasite. Consequently, cytoplasmic free Ca2+ is tightly regulated through the co-ordinated action of primary and secondary Ca2+ transporters. Identifying selective inhibitors of Ca2+ transporters is key towards understanding their physiological role as well as having therapeutic potential, therefore screening systems to facilitate the search for potential inhibitors are a priority. Here, the methodology for the expression of a Calcium membrane transporter that can be scaled to high throughputs in yeast is presented. Methods The Plasmodium falciparum Ca2+/H+ antiporter (PfCHA was expressed in the yeast Saccharomyces cerevisiae and its activity monitored by the bioluminescence from apoaequorin triggered by divalent cations, such as calcium, magnesium and manganese. Results Bioluminescence assays demonstrated that PfCHA effectively suppressed induced cytoplasmic peaks of Ca2+, Mg2+ and Mn2+ in yeast mutants lacking the homologue yeast antiporter Vcx1p. In the scalable format of 96-well culture plates pharmacological assays with a cation antiporter inhibitor allowed the measurement of inhibition of the Ca2+ transport activity of PfCHA conveniently translated to the familiar concept of fractional inhibitory concentrations. Furthermore, the cytolocalization of this antiporter in the yeast cells showed that whilst PfCHA seems to locate to the mitochondrion of P. falciparum, in yeast PfCHA is sorted to the vacuole. This facilitates the real-time Ca2+-loading assays for further functional and pharmacological studies. Discussion The functional expression of PfCHA in S. cerevisiae and luminescence-based detection of cytoplasmic cations as presented here offer a tractable system that facilitates functional and pharmacological studies in a high-throughput format. PfCHA is shown to behave as a divalent

  2. Predictors of future fasting and 2-h post-OGTT plasma glucose levels in middle-aged men and women-the Inter99 study

    DEFF Research Database (Denmark)

    Faerch, K; Vaag, A; Witte, D R

    2009-01-01

    PG levels. Among the anthropometric variables, large waist circumference was the strongest predictor of increased FPG levels in men, whereas high body mass index (BMI) was the strongest predictor of increased FPG levels in women. In both men and women, BMI and waist circumference were equally strong...... elevations of FPG levels were different from those predicting elevations of 2hPG levels in men and women. METHODS: We used baseline and 5-year follow-up data from middle-aged men and women with normal glucose tolerance (NGT) at baseline in the Danish population-based Inter99 study (n = 3164). Anthropometric...... and non-anthropometric baseline predictors of the 5-year FPG and 2hPG levels were estimated in linear regression models stratified by gender. RESULTS: In men, but not in women, smoking and family history of diabetes predicted increased FPG levels, whereas high physical activity predicted a decline in 2h...

  3. Sugar supported H/sub 2/ production and C/sub 2/H/sub 2/ reduction by the cyanobiont Anabaena azollae

    Energy Technology Data Exchange (ETDEWEB)

    Rozen, A.; Tel-Or, E.

    1986-01-01

    Sugar supported activities of H/sub 2/ production and C/sub 2/H/sub 2/ reduction were characterized in axenic cell cultures of the cyanobiont Anabaena azollae isolated from the water fern Azolla filiculoides. Fructose was found to be the favoured substrate, enhancing activities in both the light and the dark even at relatively low concentrations of 0.5-1.0 mM. Higher concentrations of sucrose, (10-20mM) also supported H/sub 2/ production and C/sub 2/H/sub 2/ reduction, while glucose was less effective. Levels of H/sub 2/ production were always lower than those of C/sub 2/H/sub 2/ reduction. 13 references.

  4. The Existence of a Designer Al=Al Double Bond in the LiAl2 H4- Cluster Formed by Electronic Transmutation.

    Science.gov (United States)

    Lundell, Katie A; Zhang, Xinxing; Boldyrev, Alexander I; Bowen, Kit H

    2017-12-22

    The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl 2 H 4 - cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl 2 H 4 - cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si 2 H 4 , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Synthesis, Structure, Bonding, and Reactivity of Metal Complexes Comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2 }2 {μ-η2 :η2 -B2 H4 }] and [{Cp*M(CO)2 }2 B2 H2 M(CO)4 ], M=Mo,W.

    Science.gov (United States)

    Mondal, Bijan; Bag, Ranjit; Ghorai, Sagar; Bakthavachalam, K; Jemmis, Eluvathingal D; Ghosh, Sundargopal

    2018-04-26

    The reaction of [(Cp*Mo) 2 (μ-Cl) 2 B 2 H 6 ] (1) with CO at room temperature led to the formation of the highly fluxional species [{Cp*Mo(CO) 2 } 2 {μ-η 2 :η 2 -B 2 H 4 }] (2). Compound 2, to the best of our knowledge, is the first example of a bimetallic diborane(4) conforming to a singly bridged C s structure. Theoretical studies show that 2 mimics the Cotton dimolybdenum-alkyne complex [{CpMo(CO) 2 } 2 C 2 H 2 ]. In an attempt to replace two hydrogen atoms of diborane(4) in 2 with a 2e [W(CO) 4 ] fragment, [{Cp*Mo(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (3) was isolated upon treatment with [W(CO) 5 ⋅thf]. Compound 3 shows the intriguing presence of [B 2 H 2 ] with a short B-B length of 1.624(4) Å. We isolated the tungsten analogues of 3, [{Cp*W(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (4) and [{Cp*W(CO) 2 } 2 B 2 H 2 Mo(CO) 4 ] (5), which provided direct proof of the existence of the tungsten analogue of 2. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Characterization of Reduced Graphene Oxide (rGO-Loaded SnO2 Nanocomposite and Applications in C2H2 Gas Detection

    Directory of Open Access Journals (Sweden)

    Lingfeng Jin

    2016-12-01

    Full Text Available Acetylene (C2H2 gas sensors were developed by synthesizing a reduced graphene oxide (rGO-loaded SnO2 hybrid nanocomposite via a facile two-step hydrothermal method. Morphological characterizations showed the formation of well-dispersed SnO2 nanoparticles loaded on the rGO sheets with excellent transparency and obvious fold boundary. Structural analysis revealed good agreement with the standard crystalline phases of SnO2 and rGO. Gas sensing characteristics of the synthesized materials were carried out in a temperature range of 100–300 °C with various concentrations of C2H2 gas. At 180 °C, the SnO2–rGO hybrid showed preferable detection of C2H2 with high sensor response (12.4 toward 50 ppm, fast response-recovery time (54 s and 23 s, limit of detection (LOD of 1.3 ppm and good linearity, with good selectivity and long-term stability. Furthermore, the possible gas sensing mechanism of the SnO2–rGO nanocomposites for C2H2 gas were summarized and discussed in detail. Our work indicates that the addition of rGO would be effective in enhancing the sensing properties of metal oxide-based gas sensors for C2H2 and may make a contribution to the development of an excellent ppm-level gas sensor for on-line monitoring of dissolved C2H2 gas in transformer oil.

  7. Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.

    Science.gov (United States)

    Sager, LeeAnn M; Iyengar, Srinivasan S

    2017-10-18

    We present a detailed analysis of the anomalous carbocations: C 2 H 5 + and C 3 H 3 + . This work involves (a) probing electronic structural properties, (b) ab initio dynamics simulations over a range of internal energies, (c) analysis of reduced dimensional potential surfaces directed along selected conformational transition pathways, (d) dynamically averaged vibrational spectra computed from ab initio dynamics trajectories, and (e) two-dimensional time-frequency analysis to probe conformational dynamics. Key findings are as follows: (i) as noted in our previous study on C 2 H 3 + , it appears that these non-classical carbocations are stabilized by delocalized nuclear frameworks and "proton shuttles". We analyze this nuclear delocalization and find critical parallels between conformational changes in C 2 H 3 + , C 2 H 5 + , and C 3 H 3 + . (ii) The vibrational signatures of C 2 H 5 + are dominated by the "bridge-proton" conformation, but also show critical contributions from the "classical" configuration, which is a transition state at almost all levels of theory. This result is further substantiated through two-dimensional time-frequency analysis and is at odds with earlier explanations of the experimental spectra, where frequencies close to the classical region were thought to arise from an impurity. While this is still possible, our results here indicate an additional (perhaps more likely) explanation that involves the "classical" isomer. (iii) Finally, in the case of C 3 H 3 + our explanation of the experimental result includes the presence of multiple, namely, "cyclic", "straight", and propargyl, configurations. Proton shuttles and nuclear delocalization, reminiscent of those seen in the case of C 2 H 3 + , were seen all through and have a critical role in all our observations.

  8. Direct analysis of δ2H and δ18O in natural and enriched human urine using laser-based, Off-Axis Integrated Cavity Output Spectroscopy

    Science.gov (United States)

    Berman, Elena S.F.; Fortsona, Susan L.; Snaith, Steven P.; Gupta, Manish; Baer, Douglas S.; Chery, Isabelle; Blanc, Stephane; Melanson, Edward L.; Thomson, Peter J; Speakman, John R.

    2012-01-01

    The stable isotopes of hydrogen (δ2H) and oxygen (δ18O) in human urine are measured during studies of total energy expenditure by the doubly labeled water method, measurement of total body water, and measurement of insulin resistance by glucose disposal among other applications. An ultrasensitive laser absorption spectrometer based on off-axis integrated cavity output spectroscopy was demonstrated for simple and inexpensive measurement of stable isotopes in natural isotopic abundance and isotopically enriched human urine. Preparation of urine for analysis was simple and rapid (approx. 25 samples per hour), requiring no decolorizing or distillation steps. Analysis schemes were demonstrated to address sample-to-sample memory while still allowing analysis of 45 natural or 30 enriched urine samples per day. The instrument was linear over a wide range of water isotopes (δ2H = −454 to +1702 ‰ and δ18O= −58.3 to +265 ‰). Measurements of human urine were precise to better than 0.65 ‰ 1σ for δ2H and 0.09 ‰ 1σ for δ18O for natural urines, 1.1 ‰ 1σ for δ2H and 0.13 ‰ 1σ for δ18O for low enriched urines, and 1.0 ‰ 1σ for δ2H and 0.08 ‰ 1σ for δ18O for high enriched urines. Furthermore, the accuracy of the isotope measurements of human urines was verified to better than ±0.81 ‰ in δ2H and ±0.13 ‰ in δ18O (average deviation) against three independent IRMS laboratories. The ability to immediately and inexpensively measure the stable isotopes of water in human urine is expected to increase the number and variety of experiments which can be undertaken. PMID:23075099

  9. Exploring the dynamics of reaction N((2)D)+C2H4 with crossed molecular-beam experiments and quantum-chemical calculations.

    Science.gov (United States)

    Lee, Shih-Huang; Chin, Chih-Hao; Chen, Wei-Kan; Huang, Wen-Jian; Hsieh, Chu-Chun

    2011-05-14

    We conducted the title reaction using a crossed molecular-beam apparatus, quantum-chemical calculations, and RRKM calculations. Synchrotron radiation from an undulator served to ionize selectively reaction products by advantage of negligibly small dissociative ionization. We observed two products with gross formula C(2)H(3)N and C(2)H(2)N associated with loss of one and two hydrogen atoms, respectively. Measurements of kinetic-energy distributions, angular distributions, low-resolution photoionization spectra, and branching ratios of the two products were carried out. Furthermore, we evaluated total branching ratios of various exit channels using RRKM calculations based on the potential-energy surface of reaction N((2)D)+C(2)H(4) established with the method CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p)+ZPE[B3LYP/6-311G(d,p)]. The combination of experimental and computational results allows us to reveal the reaction dynamics. The N((2)D) atom adds to the C=C π-bond of ethene (C(2)H(4)) to form a cyclic complex c-CH(2)(N)CH(2) that directly ejects a hydrogen atom or rearranges to other intermediates followed by elimination of a hydrogen atom to produce C(2)H(3)N; c-CH(2)(N)CH+H is the dominant product channel. Subsequently, most C(2)H(3)N radicals, notably c-CH(2)(N)CH, further decompose to CH(2)CN+H. This work provides results and explanations different from the previous work of Balucani et al. [J. Phys. Chem. A, 2000, 104, 5655], indicating that selective photoionization with synchrotron radiation as an ionization source is a good choice in chemical dynamics research.

  10. A first principle Comparative study of electronic and optical properties of 1H –MoS2 and 2H –MoS2

    International Nuclear Information System (INIS)

    Kumar, Ashok; Ahluwalia, P.K.

    2012-01-01

    First principle calculations of electronic and optical properties of monolayer MoS 2 , so called 1H –MoS 2 , is performed which has emerged as a new direct band gap semiconductor. Before calculations of the properties of 1H –MoS 2 , we have calculated structural parameters, electronic properties (electronic band structure and electronic density of states) and frequency dependent optical response (real and imaginary part of dielectric function, energy loss function, absorption and reflectance spectra) of 2H –MoS 2 and compared with existing experimental results and found that our calculated results are in very good agreements with experimental results. To compare the dielectric functions of bulk (2H –MoS 2 ) and monolayer (1H –MoS 2 ) phases we have further extended these calculations to the single layer MoS 2 (1H –MoS 2 ) which is analogous to graphene. Structural parameters of 1H –MoS 2 are found very close to its bulk 2H –MoS 2 . We find direct electronic band gap at ‘K’ high symmetry point as compared to indirect band gap in its bulk 2H – MoS2. Our calculated dielectric function for 1H – MoS2 shows structure at nearly same energy positions as compared to 2H – MoS2 with additional structure at 3.8 eV. Also additional well defined energy loss peaks revealing the plasmonic resonances at 15.7 eV and 16.0 eV for E vector perpendicular and parallel to c axis respectively for 1H – MoS2 have been found, which are the signatures of surface plasmons at these energies. -- Highlights: ► Structural parameters of 2H-MoS2 and 1H-MoS2 are nearly identical. ► States around the Fermi energy are mainly due to the metal d states. ► Strong hybridization between Mo-d and S-p states below the Fermi energy has been found. ► Optical spectra of 2H-MoS2 finds very good agreements with experimental optical spectra. ► The band gap is found to be direct for 1H-MoS2 as compared to indirect for 2H-MoS2.

  11. Observation of H-bond mediated 3hJH2H3coupling constants across Watson-Crick AU base pairs in RNA

    International Nuclear Information System (INIS)

    Luy, Burkhard; Richter, Uwe; DeJong, Eric S.; Sorensen, Ole W.; Marino, John P.

    2002-01-01

    3h J H2H3 trans-hydrogen bond scalar coupling constants have been observed for the first time in Watson-Crick AU base pairs in uniformly 15 N-labeled RNA oligonucleotides using a new 2h J NN -HNN-E. COSY experiment. The experiment utilizes adenosine H2 (AH2) for original polarization and detection, while employing 2h J NN couplings for coherence transfer across the hydrogen bonds (H-bonds). The H3 protons of uracil bases are unperturbed throughout the experiment so that these protons appear as passive spins in E. COSY patterns. 3h J H2H3 coupling constants can therefore be accurately measured in the acquisition dimension from the displacement of the E. COSY multiplet components, which are separated by the relatively large 1 J H3N3 coupling constants in the indirect dimension of the two-dimensional experiment. The 3h J H2H3 scalar coupling constants determined for AU base pairs in the two RNA hairpins examined here have been found to be positive and range in magnitude up to 1.8 Hz. Using a molecular fragment representation of an AU base pair, density functional theory/finite field perturbation theory (DFT/FPT) methods have been applied to attempt to predict the relative contributions of H-bond length and angular geometry to the magnitude of 3h J H2H3 coupling constants. Although the DFT/FPT calculations did not reproduce the full range of magnitude observed experimentally for the 3h J H2H3 coupling constants, the calculations do predict the correct sign and general trends in variation in size of these coupling constants. The calculations suggest that the magnitude of the coupling constants depends largely on H-bond length, but can also vary with differences in base pair geometry. The dependency of the 3h J H2H3 coupling constant on H-bond strength and geometry makes it a new probe for defining base pairs in NMR studies of nucleic acids

  12. Supramolecular engineering through temperature-induced chemical modification of 2H-tetraphenylporphyrin on Ag(111): flat phenyl conformation and possible dehydrogenation reactions.

    Science.gov (United States)

    Di Santo, Giovanni; Blankenburg, Stephan; Castellarin-Cudia, Carla; Fanetti, Mattia; Borghetti, Patrizia; Sangaletti, Luigi; Floreano, Luca; Verdini, Alberto; Magnano, Elena; Bondino, Federica; Pignedoli, Carlo A; Nguyen, Manh-Thuong; Gaspari, Roberto; Passerone, Daniele; Goldoni, Andrea

    2011-12-16

    Scratching the surface: Formation of a monolayer of 2H-tetraphenylporphyrins (2H-TPP) on Ag(111), either by sublimation of a multilayer in the range 525-600 K or by annealing (at the same temperature) a monolayer deposited at room temperature, induces a chemical modification of the molecules. Rotation of the phenyl rings into a flat conformation is observed and tentatively explained, by using DFT calculations, as a peculiar reaction due to molecular dehydrogenation. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Sequential one-pot synthesis of imidazoles and 2H-imidazolones from β-ketoamines, acylating agents and ammonium acetate

    Energy Technology Data Exchange (ETDEWEB)

    Jalani, Hitesh B.; Venkateswararao, Edda; Manickam, Manoj; Jung, Sang Hun [College of Pharmacy and Institute of Drug Research and Development, Chungnam National University, Daejeon (Korea, Republic of)

    2016-12-15

    An efficient, practical, straight forward, and transition metal-free three-component synthesis of diversely substituted imidazoles and 2H-imidazolones from β-ketoamines, acylating agents, and ammonium acetate has been described herein. This approach involves [3+1+1] cyclization through consecutive formation of three C–N bonds as a sequence of initial amidation of β-ketoamines with acylating agent, β-iminoketoamide formation with ammonia, and acid catalyzed concomitant cyclodehydration to afford the imidazoles and 2H-imidazolones. This methodology has advantages such as single flask operation, readily available starting materials, mild conditions, broad functional groups tolerance, and simple work-up procedure.

  14. Total photoabsorption cross sections for {sup 1}H, {sup 2}H and {sup 3}He from 200 to 800 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Mac Cormick, M.; Audit, G. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. d`Astrophysique, de la Physique des Particules, de la Physique Nucleaire et de l`Instrumentation Associee; Altieri, S.; Braghieri, A. [Istituto Nazionale di Fisica Nucleare, Pavia (Italy)]|[Pavia Univ. (Italy). Ist. di Fisica Nucleare; Ahrens, J.; Beck, R. [Mainz Univ. (Germany). Inst. fuer Kernphysik; Annand, J.R.M.; Crawford, R.A. [Glasgow Univ. (United Kingdom). Dept. of Physics and Astronomy; Dolbilkin, B.; Zabrodin, A. [AN SSSR, Moscow (Russian Federation). Inst. Yadernykh Issledovanij] [and others

    1996-01-01

    The total photoabsorption cross sections for {sup 1}H, {sup 2}H and {sup 3}He have been measured for incident photon energies ranging from 200 to 800 MeV. The results show clearly the changes in the nucleon resonances in going from {sup 1}H to {sup 3}He. In particular, for the D{sub 13} region the behaviour for {sup 3}He is intermediate between that for {sup 1}H, {sup 2}H and heavier nuclei. (author). Submitted to Physical Review, C (US); 26 refs.

  15. Synthesis and biological activity of some 1,3-dihydro-2H-3-benzazepin-2-ones with a piperazine moiety as bradycardic agents.

    Science.gov (United States)

    Liang, Hong-Yu; Zhang, Deng-Qing; Yue, Yun; Shi, Zhe; Zhao, Sheng-Yin

    2010-02-01

    A series of 1,3-dihydro-2H-3-benzazepin-2-ones with a piperazine moiety were designed and synthesized by treating the common intermediate of 1,3-dihydro-7,8-dimethoxy-3-[3-(1-piperazinyl)propyl]-2H-3-benzazepin-2-ones with a variety of N-aryl-2-chloroacetamides and acyl chlorides. Their structures have been characterized by (1)H-NMR, MS, and elemental analysis. The title compounds were evaluated for their bradycardic activity in vitro. Most of the synthesized compounds exhibited some vasorelaxant activity and heart-rate-reducing activity with bradycardic potency.

  16. Estimated critical conditions for UO[sub 2]F[sub 2]--H[sub 2]O systems in fully water-reflected spherical geometry

    Energy Technology Data Exchange (ETDEWEB)

    Jordan, W.C.; Turner, J.C.

    1992-12-01

    The purpose of this report is to document reference calculations performed using the SCALE-4.0 code system to determine the critical parameters of UO[sub 2]F[sub 2]-H[sub 2]O spheres. The calculations are an extension of those documented in ORNL/CSD/TM-284. Specifically, the data for low-enriched UO[sub 2]F[sub 2]-H[sub 2]O spheres have been extended to highly enriched uranium. These calculations, together with those reported in ORNL/CSD/TM-284, provide a consistent set of critical parameters (k[sub [infinity

  17. Acid-promoted Bicyclization of Diaryl Alkynes: Synthesis of 2H-Indazoles with in situ Generated Diazonium Salt as Nitrogen Source.

    Science.gov (United States)

    Zhang, Cheng; Chang, Sailan; Dong, Shanliang; Qiu, Lihua; Xu, Xinfang

    2018-06-08

    An unprecedented transition-metal-free tandem bicyclization of diaryl alkynes has been disclosed, which provides a streamlined access to a range of polycyclic 2H-indazoles in high to excellent yields. The salient features of this reaction include readily available starting materials, good functional group compatibility, mild reaction conditions, no column chromatography, high bond-formation efficiency, and ease in further transformations. Notably, this is the first example for the synthesis of 2H-indazoles with in situ generated diazonium salt as the nitrogen source, and a mechanistic rationale involving an acid-promoted tandem diazonium salt formation/bicyclization process is discussed.

  18. Assembly of [Cu2(COO)4] and [M3(μ3-O)(COO)6] (M = Sc, Fe, Ga, and In) building blocks into porous frameworks towards ultra-high C2H2/CO2 and C2H2/CH4 separation performance.

    Science.gov (United States)

    Zhang, Jian-Wei; Hu, Man-Cheng; Li, Shu-Ni; Jiang, Yu-Cheng; Qu, Peng; Zhai, Quan-Guo

    2018-02-20

    A porous MOF platform (SNNU-65s) formed by creatively combining paddle-wheel-like [Cu 2 (COO) 4 ] and trigonal prismatic [M 3 (μ 3 -O)(COO) 6 ] building blocks was designed herein. The mixed and high-density open metal sites and the OH-functionalized pore surface promote SNNU-65s to exhibit ultra-high C 2 H 2 uptake and separation performance. Impressively, SNNU-65-Cu-Ga stands out for the highest C 2 H 2 /CO 2 (18.7) and C 2 H 2 /CH 4 (120.6) selectivity among all the reported MOFs at room temperature.

  19. Influence of impurities on the H{sub 2}/H{sub 2}O/Ni/YSZ electrode

    Energy Technology Data Exchange (ETDEWEB)

    Hoegh, J.

    2005-05-15

    The kinetics of the SOFC anode or more specific the H{sub 2}/H{sub 2}O/Ni/SZ electrode (SZ=stabilized zirconia) is widely investigated, but there are large disagreements about the kinetics and mechanisms in the literature. It is reported that impurities from the electrode materials (Ni/SZ) segregate to the surface/interface/TPB (TPB=three phase boundary) and that these impurities have a negative influence on the kinetics. These impurities may be the explanation for the disagreements found in the literature. The purpose of this study is therefore to perform electrochemical measurements in a very clean system to avoid the effects of impurities. This is attempted by using high purity materials, lowering the operation temperature to prevent fast segregation of impurities and by limiting impurities from the environment. A simplified geometry of the real SOFC anode, which is a porous Ni/SZ composite, was studied. The simplified anode was made by pressing a Ni wire against a single crystal of stabilized zirconia. In spite of the efforts of making electrochemical measurements in a very clean system, impurities were still found on the surface of the electrode materials (Ni and SZ) after an electrochemical experiment. The impurities found on the SZ are believed to segregate from the bulk of SZ to the surface. Sulfur was found on the surface of the Ni, but its origin is unclear. A higher impurity level was detected on the surface of the Ni and SZ outside the contact area (between the Ni and YSZ) than inside the contact area. The initial smooth surface of the SZ had developed a hill and valley structure in the contact area after a heat treatment. Also, a ridge around the contact area on the SZ was seen. The polarization resistance at open circuit voltage (500 deg. C, 3% H20/H2) increased by a factor of 5-19 over 10-20 days before leveling out. The increase in polarization resistance is believed to be caused by: 1) Segregated impurities, 2) The built up of a ridge around the

  20. Investigation of CO, C2H6 and aerosols over Eastern Canada during BORTAS 2011 using ground-based and satellite-based observations and model simulations

    Science.gov (United States)

    Griffin, Debora; Franklin, Jonathan; Parrington, Mark; Whaley, Cynthia; Hopper, Jason; Lesins, Glen; Tereszchuk, Keith; Walker, Kaley A.; Drummond, James R.; Palmer, Paul; Strong, Kimberly; Duck, Thomas J.; Abboud, Ihab; Dan, Lin; O'Neill, Norm; Clerbaux, Cathy; Coheur, Pierre; Bernath, Peter F.; Hyer, Edward; Kliever, Jenny

    2013-04-01

    We present the results of total column measurements of CO and C2H6 and aerosol optical depth (AOD) during the Quantifying the impact of BOReal forest fires on Tropospheric oxidants over the Atlantic using Aircraft and Satellites (BORTAS-B) campaign over Eastern Canada. Ground-based observations, using Fourier transform spectrometers (FTSs) and sun photometers, were carried out in July and August 2011. They were taken in Halifax, Nova Scotia, which is an ideal location to monitor the outflow of boreal fires from North America, and in Toronto, Ontario. Measurements of enhanced fine mode AOD were highly correlated with enhancements in coincident trace gas (CO and C2H6) observations between 19 and 21 July 2011, which is typical for a smoke plume event. In this study, we will focus on the identification of the origin and the transport of this smoke plume. We use back-trajectories calculated by the Canadian Meteorological Centre (CMC) as well as FLEXPART forward-trajectories to demonstrate that the enhanced CO, C2H6 and fine mode AOD seen near Halifax and Toronto did originate from forest fires in Northwestern Ontario, that occurred between 17 and 19 July 2011. In addition, total column measurements of CO from the satellite-borne Infrared Atmospheric Sounding Interferometer (IASI) have been used to trace the smoke plume and to confirm the origin of the CO enhancement. Furthermore, the emission ratio (ERC2H6-CO) and the emission factor (EFC2H6) of C2H6 (with respect to the CO emission) were estimated from these ground-based observations. The C2H6 emission results from boreal fires in Northwestern Ontario agree well with C2H6 emission measurements from other boreal regions, and are relatively high compared to other geographical regions. The ground-based CO and C2H6 observations were compared with output from the 3-D global chemical transport model GEOS-Chem, using the inventory of the Fire Locating And Monitoring of Burning Emissions (FLAMBE). Good agreement was found for

  1. Influence of the pressure and power on the non-equilibrium plasma chemistry of C{sub 2}, C{sub 2}H, C{sub 2}H{sub 2}, CH{sub 3} and CH{sub 4} affecting the synthesis of nanodiamond thin films from C{sub 2}H{sub 2} (1%)/H{sub 2}/Ar-rich plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Gordillo-Vazquez, F J [Instituto de Optica, C.S.I.C., Serrano 121, 28006 Madrid (Spain); Albella, J M [Instituto de Materiales de Madrid, C.S.I.C., Cantoblanco, 28049 Madrid (Spain)

    2004-02-01

    We have used a kinetic model to investigate the influence of changing the pressure (0.1-0.8 Torr) and power (100-300 W) on the non-equilibrium plasma chemistry of RF (13.56 MHz) produced C{sub 2}H{sub 2} (1%)/H{sub 2}/Ar plasmas of interest for the synthesis of nanodiamond thin films. We found that the concentrations of the species C{sub 2}(X{sup 1}SIGMA{sup +}{sub g}), C{sub 2}(a{sup 3}PI{sub u}) and C{sub 2}H are not sensitive to variations in the power but they exhibit a significant increase when the pressure decreases at high argon content in the plasma. In addition, the concentrations of C{sub 2}H{sub 2}, CH{sub 4} and CH{sub 3} exhibit a slight (case of C{sub 2}H{sub 2}) or negligible (case of CH{sub 3} and CH{sub 4}) power-dependence although they decrease (case of C{sub 2}H{sub 2} and CH{sub 4}) or remain almost constant (case of CH{sub 3}) as the pressure decreases. A reasonable agreement is found when comparing the model predictions with available experimental results. These findings provide a basic understanding of the plasma chemistry of hydrocarbon/Ar-rich plasma environments and, at the same time, can be of interest to optimize the processing conditions of nanodiamond films from medium pressure RF hydrocarbon/Ar-rich plasmas.

  2. Molecular beam scattering experiments with polar molecules. 1. Differential elastic scattering of H2+NH3 and H2+H2O

    International Nuclear Information System (INIS)

    Bickes, R.W. Jr.; Scoles, G.; Smith, K.M.

    1974-01-01

    Differential elastic scattering cross sections with well resolved quantum oscillations have been measuremed for the systems H 2 +NH 3 and H 2 +H 2 O. Assuming a spherically symmetric interaction the data show that a simple spherical potential (i.e. Lennard-Jones) does not properly describe the scattering

  3. Dynamic separation of electron excitation and lattice heating during the photoinduced melting of the periodic lattice distortion in 2H-TaSe2

    NARCIS (Netherlands)

    Zhu, Pengfei; Cao, J.; Zhu, Y.; Geck, J.; Hidaka, Y.; Pjerov, S.; Ritschel, T.; Berger, H.; Shen, Y.; Tobey, R.; Hill, J. P.; Wang, X. J.

    2013-01-01

    The photoinduced structural dynamics in 2H-TaSe2 in the charge-density wave (CDW) state is investigated using MeV ultrafast electron diffraction. By simultaneously tracking both the melting of the periodic lattice distortion (PLD) associated with the CDW and the lattice heating, following an

  4. Isoxazolium N-ylides and 1-oxa-5-azahexa-1,3,5-trienes on the way from isoxazoles to 2H-1,3-oxazines

    Directory of Open Access Journals (Sweden)

    Alexander F. Khlebnikov

    2014-08-01

    Full Text Available Theoretical and experimental studies of the reaction of isoxazoles with diazo compounds show that the formation of 2H-1,3-oxazines proceeds via the formation of (3Z-1-oxa-5-azahexa-1,3,5-trienes which undergo a 6π-cyclization. The stationary points corresponding to the probable reaction intermediates, isoxazolium N-ylides, were located by DFT calculations at the B3LYP/6-31G(d level only for derivatives without a substituent in position 3 of the isoxazole ring. These isoxazolium N-ylides are thermodynamically and kinetically very unstable. According to the calculations and experimental results 2H-1,3-oxazines are usually more thermodynamically stable than the corresponding open-chain isomers, (3Z-1-oxa-5-azahexa-1,3,5-trienes. The exception are oxaazahexatrienes derived from 5-alkoxyisoxazoles, which are thermodynamically more stable than the corresponding 2H-1,3-oxazines. Therefore, the reaction of diazo esters with 5-alkoxyisoxazoles is a good approach to 1,4-di(alkoxycarbonyl-2-azabuta-1,3-dienes. The reaction conditions for the preparation of aryl- and halogen-substituted 2H-1,3-oxazines and 1,4-di(alkoxycarbonyl-2-azabuta-1,3-dienes from isoxazoles were investigated.

  5. Microwave Assisted Expeditious and Green Cu(II-Clay Catalyzed Domino One-Pot Three Component Synthesis of 2H-indazoles

    Directory of Open Access Journals (Sweden)

    Bashir Ahmad Dar

    2018-01-01

    How to Cite: Dar, B.A., Safvi, S.W., Rizvi, M.A. (2018. Microwave Assisted Expeditious and Green Cu(II-Clay Catalyzed Domino One-Pot Three Component Synthesis of 2H-indazoles. Bulletin of Chemical Reaction Engineering & Catalysis, 13 (1: 82-88 (doi:10.9767/bcrec.13.1.963.82-88

  6. Study of ketone body kinetics in children by a combined perfusion of /sup 13/C and /sup 2/H3 tracers

    Energy Technology Data Exchange (ETDEWEB)

    Bougneres, P.F.; Ferre, P.

    1987-11-01

    Ketone body kinetics were quantified in six children (3-5 yr old), who were fasted for 13-22 h, by a combined perfusion of (3-/sup 13/C)acetoacetate ((/sup 13/C)AcAc) and D-(-)-beta-(4,4,4-/sup 2/H3)hydroxybutyrate (beta-(/sup 2/H3)OHB) and gas chromatography-mass spectrometry analysis. Results were analyzed according to the single-pool (combined enrichments) or the two-accessible pools models. After 20-22 h of fasting, ketone body turnover rate was 30-50 mumol.kg-1.min-1, a rate achieved after several days of fasting in adults. At low ketosis, acetoacetate was the ketone body preferentially synthesized de novo and utilized irreversibly. When ketosis increased, acetoacetate irreversible disposal was not enhanced, since it was largely converted into beta-OHB, whereas beta-OHB irreversible disposal was very much increased. The single-pool and two-pool models gave similar ketone body turnover rates when (/sup 13/C)AcAc was the tracer, whereas the use of beta-(/sup 2/H3)OHB gave some more divergent results, especially at low ketosis. These studies demonstrate that ketogenesis is very active in short-term fasted children and that the use of a combined infusion of (/sup 13/C)AcAc and beta-(/sup 2/H3)OHB is a convenient way to give insight into individual ketone body kinetics.

  7. Doubly Labelled Water analysis : Preparation, memory correction, calibration and quality assurance for delta δ2H and δ18O measurements over four orders of magnitudes

    NARCIS (Netherlands)

    Guidotti, S.; Jansen, H.G.; Aerts-Bijma, A.T.; Verstappen-Dumoulin, B.M.A.A.; van Dijk, G.; Meijer, H.A.J.

    2013-01-01

    RATIONALE The Doubly Labelled Water (DLW) method is an established way of determining the metabolic rate in humans and animals, with the advantage that the subjects need not be confined. The method, however, needs accurate determination of both the 2H and the 18O isotope values over a wide range of

  8. Polymorphic one-dimensional (N2H4)2ZnTe: soluble precursors for the formation of hexagonal or cubic zinc telluride.

    Science.gov (United States)

    Mitzi, David B

    2005-10-03

    Two hydrazine zinc(II) telluride polymorphs, (N2H4)2ZnTe, have been isolated, using ambient-temperature solution-based techniques, and the crystal structures determined: alpha-(N2H4)2ZnTe (1) [P21, a = 7.2157(4) Angstroms, b = 11.5439(6) Angstroms, c = 7.3909(4) Angstroms, beta = 101.296(1) degrees, Z = 4] and beta-(N2H4)2ZnTe (2) [Pn, a = 8.1301(5) Angstroms, b = 6.9580(5) Angstroms, c = 10.7380(7) Angstroms, beta = 91.703(1) degrees, Z = 4]. The zinc atoms in 1 and 2 are tetrahedrally bonded to two terminal hydrazine molecules and two bridging tellurium atoms, leading to the formation of extended one-dimensional (1-D) zinc telluride chains, with different chain conformations and packings distinguishing the two polymorphs. Thermal decomposition of (N2H4)2ZnTe first yields crystalline wurtzite (hexagonal) ZnTe at temperatures as low as 200 degrees C, followed by the more stable zinc blende (cubic) form at temperatures above 350 degrees C. The 1-D polymorphs are soluble in hydrazine and can be used as convenient precursors for the low-temperature solution processing of p-type ZnTe semiconducting films.

  9. Physical properties and the Peierls instability of Li0.82[Pt(S2C2(CN)2)2] · 2H2O

    DEFF Research Database (Denmark)

    Ahmad, M. M.; Turner, D. J.; Underhill, A. E.

    1984-01-01

    The infrared reflectivity, the temperature-dependent conductivity, and thermopower of the one-dimensional conductor Li0.82[Pt(S2C2(CN)2)2] · 2H2O, LiPt(mnt), is presented. It undergoes a simple Peierls transition at Tc=215 K, which is not influenced by correlations or by cation ordering. The meta...

  10. Lightweight hydrogen-storage material Mg0.65Sc0.35D2 studied with 2H and 2H–{45Sc} MAS NMR exchange spectroscopy

    NARCIS (Netherlands)

    Srinivasan, S.; Magusin, P.C.M.M.

    2011-01-01

    Using double-quantum 2H MAS NMR with 45Sc recoupling and Bloch–Siegert compensated 2H–{45Sc} TRAPDOR we have identified the overlapping NMR signals of deuterium with and without scandium neighbors in Mg0.65Sc0.35D2, a candidate lightweight material for hydrogen storage. At room temperature we also

  11. Theoretical study on the Diels-Alder reaction of bromo-substituted 2H-pyrane-2-ones and some substituent vinyls

    Directory of Open Access Journals (Sweden)

    Haghdadi Mina

    2015-01-01

    Full Text Available A DFT study of the reactivity, regio- and stereoselectivity of Diels-Alder reaction between 3-bromo, 5-bromo, and 3,5-dibromo-2(H-pyran-2-ones and some weakly activated and unactivated alkenes has been carried out using density functional theory (DFT. Four possible reaction channels, which are related to the formation of meta- and para- and endo- and exo-cycloadducts have been explored and characterized. The energy and natural bond orbital analysis shows that the meta-regioselectivity on the exo pathway is preferred and follows an asynchronous concerted mechanism with a polar nature in all Diels-Alder cycloadditions. Moreover, the activation free energies of Diels-Alder cycloadditions of 3,5-dibromo-2(H-pyran-2one are lower than 3- bromo-2(H-pyran-2one and 5-bromo-2(H-pyran-2one, which are in line with experimental observation. DFT-based reactivity indices clearly predict the regiochemistry of the isolated cycloadducts.

  12. Low-Temperature Oxidation of H2/CH4/C2H6/Ethanol/DME: Experiments and Modelling at High Pressures

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob M.; Glarborg, Peter

    2015-01-01

    The main aim of this work was to measure the oxidation characteristics of H2, CH4, C2H6, DME,and ethanol at high pressures (20—100 bar) and low to intermediate temperatures (450—900K) in a laminar flow reactor. Furthermore, a detailed chemical kinetic model was sought to address the oxidation of ...

  13. A rod-packing microporous hydrogen-bonded organic framework for highly selective separation of C2H2/CO2at room temperature

    KAUST Repository

    Li, Peng

    2014-11-13

    Self-assembly of a trigonal building subunit with diaminotriazines (DAT) functional groups leads to a unique rod-packing 3D microporous hydrogen-bonded organic framework (HOF-3). This material shows permanent porosity and demonstrates highly selective separation of C2H2/CO2 at ambient temperature and pressure.

  14. A new ab initio potential energy surface for the collisional excitation of N{sub 2}H{sup +} by H{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Spielfiedel, Annie; Balança, Christian; Feautrier, Nicole, E-mail: nicole.feautrier@obspm.fr [LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon (France); Senent, Maria Luisa [Departamento de Química y Física Teóricas, IEM-CSIC, Serrano 121, Madrid 28006 (Spain); Kalugina, Yulia [LOMC—UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76063 Le Havre (France); Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation); Scribano, Yohann [LUPM—UMR 5299, CNRS-Université de Montpellier, Place Eugene Bataillon, 34095 Montpellier Cedex (France); Lique, François, E-mail: francois.lique@univ-lehavre.fr [LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon (France); LOMC—UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76063 Le Havre (France)

    2015-07-14

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N{sub 2}H{sup +} and H{sub 2} molecules. A preliminary study of the reactivity of N{sub 2}H{sup +} with H{sub 2} shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N{sub 2}H{sup +}–H{sub 2} PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm{sup −1}. Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N{sub 2}H{sup +} and H{sub 2} should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H{sub 2}(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

  15. Identifying residence times and streamflow generation processes using ?18O and ?2H in meso-scale catchments in the Abay/Upper Blue Nile, Ethiopia

    NARCIS (Netherlands)

    Teklaeb, S.; Wenninger, J.W.; Uhlenbrook, S.

    2013-01-01

    Measurements of the stable isotopes oxygen-18 (18O) and deuterium (2H) were carried out in two meso-scale catchments, Chemoga (358 km2) and Jedeb (296 km2) south of Lake Tana, Abay/Upper Blue Nile basin, Ethiopia. The region is of paramount importance for the water resources in the Nile basin.

  16. A rod-packing microporous hydrogen-bonded organic framework for highly selective separation of C2H2/CO2at room temperature

    KAUST Repository

    Li, Peng; He, Yabing; Zhao, Yunfeng; Weng, Linhong; Wang, Hailong; Krishna, Rajamani A A; Wu, Hui; Zhou, Wei; O'Keeffe, Michael A.; Han, Yu; Chen, Banglin

    2014-01-01

    Self-assembly of a trigonal building subunit with diaminotriazines (DAT) functional groups leads to a unique rod-packing 3D microporous hydrogen-bonded organic framework (HOF-3). This material shows permanent porosity and demonstrates highly selective separation of C2H2/CO2 at ambient temperature and pressure.

  17. Genotoxicity evaluation of two kinds of smoke-water and 3,7-dimethyl-2H-furo[2,3-c]pyran-2-one

    Czech Academy of Sciences Publication Activity Database

    Trinh, C.; Gevaert, L.; Kohout, Ladislav; van Staden, J.; Verschaeve, L.

    2010-01-01

    Roč. 30, č. 6 (2010), s. 596-602 ISSN 0260-437X Institutional research plan: CEZ:AV0Z40550506 Keywords : butenolide * smoke -water * 3,7-dimethyl-2H-furo[2,3-c]pyran-2-one * assay * seed germination Subject RIV: CC - Organic Chemistry Impact factor: 2.322, year: 2010

  18. One-pot synthesis of 2H-pyrans by indium(III) chloride-catalyzed reactions. efficient synthesis of pyranocoumarins, pyranophenalenones, and pyranoquinolinones

    International Nuclear Information System (INIS)

    Lee, Yong Rok; Kim, Do Hoon; Shim, Jae Jin; Kim, Seog K.; Park, Jung Hag; Cha, Jin Soon; Lee, Chong Soon

    2002-01-01

    An efficient synthesis of 2H-pyrans is achieved by indium (III) chloride-catalyzed reactions of 1,3-dicarbonyl compounds with a variety of α.β-unsaturated aldehydes in moderates yields. This method has been applied to the synthesis of pyranocoumarins, pyranophenaleneones, and pyranoquinolinone alkaloids

  19. Synthesis of 2-phenyl-1,2-benziso[{sup 77}Se]selenazol-3(2H)-one: ``Ebselen``

    Energy Technology Data Exchange (ETDEWEB)

    Oppenheimer, Jossian; Silks, L.A. III [Los Alamos National Lab., NM (United States)

    1996-03-01

    Synthesis of 2-Phenyl-1,2-benziso[{sup 77}Se]selenazol-3(2H)-one has been accomplished in one step from 94% {sup 77}Se and commercially available starting materials in 76% yield based on the enriched elemental selenium. (author).

  20. Synthesis of leukotrienes labelled with deuterium: [11,12,14,15-2H4]-LTA4, -LTC4, -LTD4 and -LTE4

    International Nuclear Information System (INIS)

    Lellouche, J.P.; Aubert, F.; Noel, J.P.; Boullais, C.; Beaucourt, J.P.

    1989-01-01

    Semi-hydrogenation by D 2 gas on Lindlar catalyst of an acetylenic precursor led to [11,12,14,15- 2 H 4 ]-LTA 4 methyl ester. Nucleophilic opening of the epoxide ring by amino thioacids accorded, after saponification, the corresponding deuterated peptidoleukotrienes LTC 4 , LTD 4 and LTE 4 . (author)

  1. One-pot synthesis of 2H-pyrans by indium(III) chloride-catalyzed reactions. efficient synthesis of pyranocoumarins, pyranophenalenones, and pyranoquinolinones

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yong Rok; Kim, Do Hoon; Shim, Jae Jin; Kim, Seog K.; Park, Jung Hag; Cha, Jin Soon; Lee, Chong Soon [Yeungnam Univ., Kyongsan (Korea, Republic of)

    2002-08-01

    An efficient synthesis of 2H-pyrans is achieved by indium (III) chloride-catalyzed reactions of 1,3-dicarbonyl compounds with a variety of {alpha}.{beta}-unsaturated aldehydes in moderates yields. This method has been applied to the synthesis of pyranocoumarins, pyranophenaleneones, and pyranoquinolinone alkaloids.

  2. N{sub 2}H{sub 4} electrooxidation at negative potential on novel wearable nano-Ni-MWNTs-textile electrode

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Dongming; Wang, Bin; Cao, Dianxue; Ye, Ke; Xu, Yang; Yin, Jinling; Cheng, Kui; Wang, Guiling, E-mail: wangguiling@hrbeu.edu.cn

    2014-10-15

    Highlights: • The novel Ni-MWNTs-textile electrode is prepared by the facile “dipping and drying” and electrodeposition process. • The Ni-MWNTs-textile electrode exhibits a special three dimensional network structure. • The Ni-MWNTs-textile electrode exhibits excellent performance for N{sub 2}H{sub 4} electrooxidation. - Abstract: A new composite Ni electrode is simply prepared by electrodeposition of nano-scaled Ni particles onto multi-walled carbon nanotubes (MWNTs)-enabled conductive textile fiber (cosmetic cotton) which owns an especial three-dimensional (3D) network structure. The morphology and phase structure of the Ni-MWNTs-textile electrode are characterized by scanning electron microscope, transmission electron microscope and X-ray diffraction spectrometer, and the catalytic performance for the N{sub 2}H{sub 4} electrooxidation is tested by linear sweep voltammetry and chronoamperometry. The results show that the Ni-MWNTs-textile electrode exhibits a remarkably high catalytic activity and good stability for N{sub 2}H{sub 4} electrooxidation. The onset potential stays at around −0.9 V and the oxidation current density reaches as high as 12 mA cm{sup −2} in the solution containing 1 mol dm{sup −3} NaOH and 20 mmol dm{sup −3} N{sub 2}H{sub 4} at around −0.80 V, both of which outstrip the previous reports.

  3. Convenient synthesis of 2,2-Dimethyl-3,4-dihydro-2 H-pyrano[2,3- b]quinolines

    Digital Repository Service at National Institute of Oceanography (India)

    Parsekar, S.B.; Amonkar, C.P.; Parameswaran, P.S.; Tilve, S.G.

    A convenient general synthesis of 2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolines using the Wittig reaction is described. The o-nitrobenzaldehydes (1a-d) on reaction with phosphorane 2 provided (E)-ethyl-a-(2,2-dimethylprop-2-ene)-2...

  4. Forward absolute cross-section of the reaction 2H(d,n)3He for Esub(d) = (3/6)MeV

    International Nuclear Information System (INIS)

    Pavan, P.; Toniolo, D.; Zago, G.; Zannoni, R.; Galeazzi, G.

    1981-01-01

    The zero-degree differential cross-section of the reaction 2 H(d,n) 3 He was measured, by means of a recoil-proton neutron counter telescope, with an accuracy of 2%, in the incident-deuteron energy interval from 3 to 6 MeV. (author)

  5. Forward absolute cross-section of the reaction /sup 2/H(d,n)/sup 3/He for Esub(d) = (3/6)MeV

    Energy Technology Data Exchange (ETDEWEB)

    Pavan, P.; Toniolo, D.; Zago, G.; Zannoni, R. (Padua Univ. (Italy). Ist. di Fisica); Galeazzi, G.

    1981-12-01

    The zero-degree differential cross-section of the reaction /sup 2/H(d,n)/sup 3/He was measured, by means of a recoil-proton neutron counter telescope, with an accuracy of 2%, in the incident-deuteron energy interval from 3 to 6 MeV.

  6. Forward absolute cross section of the reaction /sup 2/H(d,n)/sup 3/He from E/sub d/ = 3 to 6 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Galeazzi, G.; Pavan, P.; Toniolo, D.; Zago, G.; Zannoni, R.

    1981-01-15

    The zero degree differential cross section of the reaction /sup 2/H(d,n)/sup 3/He was measured, by means of a proton recoil neutron counter telescope, with an accuracy of 2%, in the incident deuteron energy interval from 3 to 6 MeV. Results are presented.

  7. Forward absolute cross-section of the reaction /sup 2/H(d,n)/sup 3/He for Esub(d)=(3/6)MeV

    Energy Technology Data Exchange (ETDEWEB)

    Pavan, P.; Toniolo, D.; Zago, G.; Zannoni, R. (Padua Univ. (Italy). Ist. di Fisica; Istituto Nazionale di Fisica Nucleare, Padua (Italy)); Galeazzi, G. (Istituto Nazionale di Fisica Nucleare, Padua (Italy). Lab. di Legnaro)

    1981-12-01

    The zero-degree differential cross-section of the reaction /sup 2/H(d,n)/sup 3/He was measured, by means of a recoil-proton neutron counter telescope, with an accuracy of 2%, in the incident deuteron energy interval form 3 to 6 MeV.

  8. A convenient synthesis of isotopically labelled anthraquinones, chrysophanol, islandicin, and emodin. Incorporation of [methyl-2H3] chrysophanol into tajixanthone in Aspergillus variecolor

    International Nuclear Information System (INIS)

    Ahmed, S.A.; Bardshiri, E.; Simpson, T.J.

    1987-01-01

    Cycloaddition reactions of labelled 6-methoxy-3-methyl-2-pyrone (1) with napthoquinones provide the common fungal anthraquinones, chrysophanol (2), islandicin (3), and emodin (4) suitably labelled for biosynthetic studies, as demonstrated by synthesis and incorporation of [methyl- 2 H 3 ]chrysophanol into the xanthone metabolite, tajixanthone (17) in Aspergillus variecolor. (author)

  9. Acylated 2-(N-arylaminomethylene)benzo[b]thiophene-3(2H)-Ones: Molecular Switches with Varying Migrants and Substituents

    International Nuclear Information System (INIS)

    Dubonosov, A.D.; Rybalkin, V.P.; Tsukanov, A.V.; Minkin, V.I.; Popova, L.L.; Revinsky, Y.V.; Bren, V.A.; Minkin, V.I.

    2009-01-01

    Synthesis and properties of photo chromic acylated 2-(N-arylaminomethylene)benzo[b]thiophene-3(2H)-ones are described. Their structure largely depends on the nature of acyl migrant and in a less degree on N-aryl substituent.

  10. Safety and tolerability of MRI-guided infusion of AAV2-hAADC into the mid-brain of nonhuman primate

    Directory of Open Access Journals (Sweden)

    Waldy San Sebastian

    2014-01-01

    Full Text Available Aromatic L-amino acid decarboxylase (AADC deficiency is a rare, autosomal-recessive neurological disorder caused by mutations in the DDC gene that leads to an inability to synthesize catecholamines and serotonin. As a result, patients suffer compromised development, particularly in motor function. A recent gene replacement clinical trial explored putaminal delivery of recombinant adeno-associated virus serotype 2 vector encoding human AADC (AAV2-hAADC in AADC-deficient children. Unfortunately, patients presented only modest amelioration of motor symptoms, which authors acknowledged could be due to insufficient transduction of putamen. We hypothesize that, with the development of a highly accurate MRI-guided cannula placement technology, a more effective approach might be to target the affected mid-brain neurons directly. Transduction of AADC-deficient dopaminergic neurons in the substantia nigra and ventral tegmental area with locally infused AAV2-hAADC would be expected to lead to restoration of normal dopamine levels in affected children. The objective of this study was to assess the long-term safety and tolerability of bilateral AAV2-hAADC MRI-guided pressurized infusion into the mid-brain of nonhuman primates. Animals received either vehicle, low or high AAV2-hAADC vector dose and were euthanized 1, 3, or 9 months after surgery. Our data indicate that effective mid-brain transduction was achieved without untoward effects.

  11. An efficient solvent-free synthesis of meso-substituted dipyrromethanes using SnCl2•2H2O catalysis

    Directory of Open Access Journals (Sweden)

    Kabeer Ahmed Shaikh

    2012-07-01

    Full Text Available Highly rapid and simple methodology has been developed for the quantitative synthesis of meso-substituted dipyrromethanes from lowest pyrrole/aldehyde ratio. The method was carried out by using SnCl2•2H2O as a catalyst under solvent free condition. The method is environmentally friendly, easy to workup, and gives excellent yield of the products.

  12. Observation of candidates for heavy positively charged S=-2 H+ dibaryon with a weak decay channel H+→Λ+p+π0

    International Nuclear Information System (INIS)

    Aslanyan, P.Zh.; Emel'yanenko, V.N.; Rikhvitskij, V.S.

    2001-01-01

    Two events were detected on the photographs from the JINR 2m propane bubble chamber exposed to a 10 GeV/c proton beam, which can be interpreted as heavy S=-2 H + stable dibaryon with a weak decay H + →Λ+p+π 0

  13. First field-based observations of δ2H and δ18O values of precipitation and other water bodies in the Mongolian Gobi desert

    Science.gov (United States)

    Burnik Šturm, Martina; Ganbaatar, Oyunsaikhan; Voigt, Christian C.; Kaczensky, Petra

    2017-04-01

    Hydrogen (δ2H) and oxygen (δ18O) isotope values of water are widely used to track the global hydrological cycle and the global δ2H and δ18O patterns of precipitation are increasingly used in studies on animal migration, forensics, food authentication and traceability studies. However, δ2H and δ18O values of precipitation spanning one or more years are available for only a few 100 locations worldwide and for many remote areas such as Mongolia data are still scarce. We obtained the first field-based δ2H and δ18O isotope data of event-based precipitation, rivers and other water bodies in the extreme environment of the Dzungarian Gobi desert in SW Mongolia, covering a period of 16 months (1). Our study area is located over 450 km north-east from the nearest IAEA GNIP station (Fukang station, China) from which it is separated by a mountain range at the international border between China and Mongolia. Isotope values of the collected event-based precipitation showed and extreme range and a high seasonal variability with higher and more variable values in summer and lower in winter. The high variability could not be explained by different origin of air masses alone (i.e. NW polar winds over Russia or westerlies over Central Asia; analyzed using back-trajectory HYSPLIT model), but is likely a result of a combination of different processes affecting the isotope values of precipitation in this area. The calculated field-based local meteoric water line (LMWL, δ2H=(7.42±0.16)δ18O-(23.87±3.27)) showed isotopic characteristics of precipitation in an arid region. We observed a slight discrepancy between the filed based and modelled (Online Isotope in Precipitation Calculator, OIPC) LMWL which highlighted the difficulty of modelling the δ2H and δ18O values for areas with extreme climatic conditions and thus emphasized the importance of collecting long-term field-based data. The collected isotopic data of precipitation and other water bodies provide a basis for future

  14. Carbidopa-based modulation of the functional effect of the AAV2-hAADC gene therapy in 6-OHDA lesioned rats.

    Directory of Open Access Journals (Sweden)

    Agnieszka Ciesielska

    Full Text Available Progressively blunted response to L-DOPA in Parkinson's disease (PD is a critical factor that complicates long-term pharmacotherapy in view of the central importance of this drug in management of the PD-related motor disturbance. This phenomenon is likely due to progressive loss of one of the key enzymes involved in the biosynthetic pathway for dopamine in the basal ganglia: aromatic L-amino acid decarboxylase (AADC. We have developed a gene therapy based on an adeno-associated virus encoding human AADC (AAV2-hAADC infused into the Parkinsonian striatum. Although no adverse clinical effects of the AAV2-hAADC gene therapy have been observed so far, the ability to more precisely regulate transgene expression or transgene product activity could be an important long-term safety feature. The present study was designed to define pharmacological regulation of the functional activity of AAV2-hAADC transgene product by manipulating L-DOPA and carbidopa (AADC inhibitor administration in hemi-parkinsonian rats. Thirty days after unilateral striatal infusion of AAV2-hAADC, animals displayed circling behavior and acceleration of dopamine metabolism in the lesioned striatum after administration of a low dose of L-DOPA (5 mg/kg co-administered with 1.25 mg/kg of carbidopa. This phenomenon was not observed in control AAV2-GFP-treated rats. Withdrawal of carbidopa from a daily L-DOPA regimen decreased the peripheral L-DOPA pool, resulting in almost total loss of L-DOPA-induced behavioral response in AAV2-hAADC rats and a significant decline in striatal dopamine turnover. The serum L-DOPA level correlated with the magnitude of circling behavior in AAV2-hAADC rats. Additionally, AADC activity in homogenates of lesioned striata transduced by AAV2-AADC was 10-fold higher when compared with AAV2-GFP-treated control striata, confirming functional transduction. Our data suggests that the pharmacological regulation of circulating L-DOPA might be effective in the

  15. Use of Multiple Linear Regression Method for Modelling Seasonal Changes in Stable Isotopes of 18O and 2H in 30 Pouns in Gilan Province

    Directory of Open Access Journals (Sweden)

    M.A. Mousavi Shalmani

    2014-08-01

    Full Text Available In order to assessment of water quality and characterize seasonal variation in 18O and 2H in relation with different chemical and physiographical parameters and modelling of effective parameters, an study was conducted during 2010 to 2011 in 30 different ponds in the north of Iran. Samples were collected at three different seasons and analysed for chemical and isotopic components. Data shows that highest amounts of δ18O and δ2H were recorded in the summer (-1.15‰ and -12.11‰ and the lowest amounts were seen in the winter (-7.50‰ and -47.32‰ respectively. Data also reveals that there is significant increase in d-excess during spring and summer in ponds 20, 21, 22, 24, 25 and 26. We can conclude that residual surface runoff (from upper lands is an important source of water to transfer soluble salts in to these ponds. In this respect, high retention time may be the main reason for movements of light isotopes in to the ponds. This has led d-excess of pond 12 even greater in summer than winter. This could be an acceptable reason for ponds 25 and 26 (Siyahkal county with highest amount of d-excess and lowest amounts of δ18O and δ2H. It seems light water pumped from groundwater wells with minor source of salt (originated from sea deep percolation in to the ponds, could may be another reason for significant decrease in the heavy isotopes of water (18O and 2H for ponds 2, 12, 14 and 25 from spring to summer. Overall conclusion of multiple linear regression test indicate that firstly from 30 variables (under investigation only a few cases can be used for identifying of changes in 18O and 2H by applications. Secondly, among the variables (studied, phytoplankton content was a common factor for interpretation of 18O and 2H during spring and summer, and also total period (during a year. Thirdly, the use of water in the spring was recommended for sampling, for 18O and 2H interpretation compared with other seasons. This is because of function can be

  16. Identification and correction of spectral contamination in 2H/1H and 18O/16O measured in leaf, stem, and soil water.

    Science.gov (United States)

    Schultz, Natalie M; Griffis, Timothy J; Lee, Xuhui; Baker, John M

    2011-11-15

    Plant water extracts typically contain organic materials that may cause spectral interference when using isotope ratio infrared spectroscopy (IRIS), resulting in errors in the measured isotope ratios. Manufacturers of IRIS instruments have developed post-processing software to identify the degree of contamination in water samples, and potentially correct the isotope ratios of water with known contaminants. Here, the correction method proposed by an IRIS manufacturer, Los Gatos Research, Inc., was employed and the results were compared with those obtained from isotope ratio mass spectrometry (IRMS). Deionized water was spiked with methanol and ethanol to create correction curves for δ(18)O and δ(2)H. The contamination effects of different sample types (leaf, stem, soil) and different species from agricultural fields, grasslands, and forests were compared. The average corrections in leaf samples ranged from 0.35 to 15.73‰ for δ(2)H and 0.28 to 9.27‰ for δ(18)O. The average corrections in stem samples ranged from 1.17 to 13.70‰ for δ(2)H and 0.47 to 7.97‰ for δ(18)O. There was no contamination observed in soil water. Cleaning plant samples with activated charcoal had minimal effects on the degree of spectral contamination, reducing the corrections, by on average, 0.44‰ for δ(2)H and 0.25‰ for δ(18)O. The correction method eliminated the discrepancies between IRMS and IRIS for δ(18)O, and greatly reduced the discrepancies for δ(2)H. The mean differences in isotope ratios between IRMS and the corrected IRIS method were 0.18‰ for δ(18)O, and -3.39‰ for δ(2)H. The inability to create an ethanol correction curve for δ(2)H probably caused the larger discrepancies. We conclude that ethanol and methanol are the primary compounds causing interference in IRIS analyzers, and that each individual analyzer will probably require customized correction curves. Copyright © 2011 John Wiley & Sons, Ltd.

  17. Genes Outside the Major Histocompatibility Complex Locus Are Linked to the Development of Thyroid Autoantibodies and Thyroiditis in NOD.H2h4 Mice.

    Science.gov (United States)

    McLachlan, Sandra M; Lesage, Sylvie; Collin, Roxanne; Banuelos, Bianca; Aliesky, Holly A; Rapoport, Basil

    2017-04-01

    Thyroiditis and autoantibodies to thyroglobulin (TgAb) and thyroid peroxidase (TPOAb) develop spontaneously in NOD.H2h4 mice, a phenotype enhanced by dietary iodine. NOD.H2h4 mice were derived by introducing the major histocompatibility class (MHC) molecule I-Ak from B10.A(4R) mice to nonobese diabetic (NOD) mice. Apart from I-Ak, the genes responsible for the NOD.H2h4 phenotype are unknown. Extending serendipitous observations from crossing BALB/c to NOD.H2h4 mice, thyroid autoimmunity was investigated in both genders of the F1, F2, and the second-generation backcross of F1 to NOD.H2h4 (N2). Medium-density linkage analysis was performed on thyroid autoimmunity traits in F2 and N2 progeny. TgAb develop before TPOAb and were measured after 8 and 16 weeks of iodide exposure; TPOAb and thyroiditis were studied at 16 weeks. TgAb, TPOAb, and thyroiditis, absent in BALB/c and F1 mice, developed in most NOD.H2h4 and in more N2 than F2 progeny. No linkages were observed in F2 progeny, probably because of the small number of autoantibody-positive mice. In N2 progeny (equal numbers of males and females), a chromosome 17 locus is linked to thyroiditis and TgAb and is suggestively linked to TPOAb. This locus includes MHC region genes from B10.A(4R) mice (such as I-Ak and Tnf, the latter involved in thyrocyte apoptosis) and genes from NOD mice such as Satb1, which most likely plays a role in immune tolerance. In conclusion, MHC and non-MHC genes, encoded within the chromosome 17 locus from both B10.A(4R) and NOD strains, are most likely responsible for the Hashimoto disease-like phenotype of NOD.H2h4 mice. Copyright © 2017 Endocrine Society.

  18. Accurate experimental determination of the isotope effects on the triple point temperature of water. I. Dependence on the 2H abundance

    Science.gov (United States)

    Faghihi, V.; Peruzzi, A.; Aerts-Bijma, A. T.; Jansen, H. G.; Spriensma, J. J.; van Geel, J.; Meijer, H. A. J.

    2015-12-01

    Variation in the isotopic composition of water is one of the major contributors to uncertainty in the realization of the triple point of water (TPW). Although the dependence of the TPW on the isotopic composition of the water has been known for years, there is still a lack of a detailed and accurate experimental determination of the values for the correction constants. This paper is the first of two articles (Part I and Part II) that address quantification of isotope abundance effects on the triple point temperature of water. In this paper, we describe our experimental assessment of the 2H isotope effect. We manufactured five triple point cells with prepared water mixtures with a range of 2H isotopic abundances encompassing widely the natural abundance range, while the 18O and 17O isotopic abundance were kept approximately constant and the 18O  -  17O ratio was close to the Meijer-Li relationship for natural waters. The selected range of 2H isotopic abundances led to cells that realised TPW temperatures between approximately  -140 μK to  +2500 μK with respect to the TPW temperature as realized by VSMOW (Vienna Standard Mean Ocean Water). Our experiment led to determination of the value for the δ2H correction parameter of A2H  =  673 μK / (‰ deviation of δ2H from VSMOW) with a combined uncertainty of 4 μK (k  =  1, or 1σ).

  19. Structural basis for the enzymatic formation of the key strawberry flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone.

    Science.gov (United States)

    Schiefner, André; Sinz, Quirin; Neumaier, Irmgard; Schwab, Wilfried; Skerra, Arne

    2013-06-07

    The last step in the biosynthetic route to the key strawberry flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF) is catalyzed by Fragaria x ananassa enone oxidoreductase (FaEO), earlier putatively assigned as quinone oxidoreductase (FaQR). The ripening-induced enzyme catalyzes the reduction of the exocyclic double bond of the highly reactive precursor 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone (HMMF) in a NAD(P)H-dependent manner. To elucidate the molecular mechanism of this peculiar reaction, we determined the crystal structure of FaEO in six different states or complexes at resolutions of ≤1.6 Å, including those with HDMF as well as three distinct substrate analogs. Our crystallographic analysis revealed a monomeric enzyme whose active site is largely determined by the bound NAD(P)H cofactor, which is embedded in a Rossmann-fold. Considering that the quasi-symmetric enolic reaction product HDMF is prone to extensive tautomerization, whereas its precursor HMMF is chemically labile in aqueous solution, we used the asymmetric and more stable surrogate product 2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone (EHMF) and the corresponding substrate (2E)-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone (EDHMF) to study their enzyme complexes as well. Together with deuterium-labeling experiments of EDHMF reduction by [4R-(2)H]NADH and chiral-phase analysis of the reaction product EHMF, our data show that the 4R-hydride of NAD(P)H is transferred to the unsaturated exocyclic C6 carbon of HMMF, resulting in a cyclic achiral enolate intermediate that subsequently becomes protonated, eventually leading to HDMF. Apart from elucidating this important reaction of the plant secondary metabolism our study provides a foundation for protein engineering of enone oxidoreductases and their application in biocatalytic processes.

  20. Within-wing isotopic (δ2H, δ13C, δ15N variation of monarch butterflies: implications for studies of migratory origins and diet

    Directory of Open Access Journals (Sweden)

    Hobson Keith A.

    2017-02-01

    Full Text Available Increasingly, stable isotope measurements are being used to assign individuals to broad geographic origins based on established relationships between animal tissues and tissue-specific isoscapes. In particular, the eastern North American population of the monarch butterfly (Danaus plexippus has been the subject of several studies using established δ2H and δ13C wingtissue isoscapes to infer natal origins of migrating and overwintering individuals. However, there has been no study investigating potential variance that can derive from subsampling different regions of the wings, especially those regions differing in pigmentation (orange versus black. Within-wing isotopic (δ2H, δ13C, δ15N variance of 40 monarch butterflies collected from natural overwinter mortality on Mexican roost sites were split evenly into two groups: unwashed samples and those washed in a 2:1 chloroform:methanol solvent. Isotopic variance in δ2H and δ13C was related to pigment (within-wing range 5‰ and 0.5‰, respectively, but not region of subsampling. This variance was reduced 3 to 4 fold through solvent washing that removed pigmented surface scales and any adhered oils. Wing δ15N was similarly influenced by pigment (range 0.3‰, but this effect was not reduced through washing. We recommend future isotopic studies of monarchs and other butterflies for migration research to use the same region for subsampling consistently and to wash samples with solvent to reduce isotopic variance related to uncontrolled variance in discrimination (δ2H, δ13C, δ15N and/or adsorbed water vapor (δ2H. These data also need to be included in description of methods.