WorldWideScience

Sample records for astrophysical reaction rates

  1. Astrophysical Reaction Rates Obtained By Indirect Techniques

    Science.gov (United States)

    Tribble, R. E.; Al-Abdullah, T.; Alharbi, A.; Äystö, J.; Banu, A.; Burjan, V.; Carstoiu, F.; Chen, X.; Clark, H. L.; Davidson, T.; Fu, C.; Gagliardi, C. A.; Hardy, J. C.; Iacob, V. E.; Jokinen, J.; Kroha, V.; Lui, Y.-W.; McCleskey, M.; Mukhamedzhanov, A.; Nica, N.; Park, H. I.; Roeder, B.; Saastamoinen, A.; Simmons, E.; Tabacaru, G.; Tokimoto, Y.; Trache, L.; Woods, P. J.; Zhai, Y.

    2010-08-01

    Indirect techniques have been used to obtain information about reaction rates for several proton capture reactions that occur on short-lived nuclei. The techniques used to carry out the measurements are reviewed and the results obtained are presented. Also future prospects for further measurements with a new facility, T-REX are discussed.

  2. Measuring one nucleon transfer reaction 24Mg( p, d)23Mg for astrophysical reaction rates

    Science.gov (United States)

    Lee, E. J.; Chae, K. Y.

    2017-12-01

    The level structure of a radionuclide 23Mg has been studied by using the 24Mg( p, d)23Mg one nucleon transfer reaction measurement for the astrophysical 19Ne(α, γ)23Mg reaction rate. A 41 MeV proton beam was produced and accelerated at the 25 MV tandem accelerator of the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory in the United States. The beam particles impinged on an isotopically-enriched 24Mg solid target. Angular distributions of recoiling deuterons were extracted by using a large area silicon strip detector array. By comparing the experimentally-obtained angular distributions with zero range distorted wave Born approximation calculations, spins and parities of three energy levels of 23Mg could be constrained for the first time, which is very important information needed to understand the 19Ne(α, γ)23Mg reaction rate.

  3. Nuclear astrophysics from direct reactions

    Energy Technology Data Exchange (ETDEWEB)

    Bertulani, C. [Department of Physics, Texas A and M University, Commerce, TX 75429 (United States)]. e-mail: carlos_bertulani@tamu-commerce.edu

    2008-12-15

    Accurate nuclear reaction rates are needed for primordial nucleosynthesis and hydrostatic burning in stars. The relevant reactions are extremely difficult to measure directly in the laboratory at the small astrophysical energies. In recent years direct reactions have been developed and applied to extract low-energy astrophysical S-factors. These methods require a combination of new experimental techniques and theoretical efforts, which are the subject of this presentation. (Author)

  4. Astrophysical reaction rates from a symmetry-informed first-principles perspective

    Science.gov (United States)

    Dreyfuss, Alison; Launey, Kristina; Baker, Robert; Draayer, Jerry; Dytrych, Tomas

    2017-01-01

    With a view toward a new unified formalism for studying bound and continuum states in nuclei, to understand stellar nucleosynthesis from a fully ab initio perspective, we studied the nature of surface α-clustering in 20Ne by considering the overlap of symplectic states with cluster-like states. We compute the spectroscopic amplitudes and factors, α-decay width, and absolute resonance strength - characterizing major contributions to the astrophysical reaction rate through a low-lying 1- resonant state in 20Ne. As a next step, we consider a fully microscopic treatment for the n+4 He system, based on the successful first-principles No-Core Shell Model/Resonating Group Method (NCSM/RGM) for light nuclei, but with the capability to reach intermediate-mass nuclei. The new model takes advantage of the symmetry-based concept central to the Symmetry-Adapted No-Core Shell Model (SA-NCSM) to reduce computational complexity in physically-informed and methodical way, with sights toward first-principles calculations of rates for important astrophysical reactions, such as the 23 Al(p , γ) 24 Si reaction, believed to have a strong influence on X-ray burst light curves. Supported by the U.S. NSF (OCI-0904874, ACI -1516338) and the U.S. DOE (DE-SC0005248), and benefitted from computing resources provided by Blue Waters and the LSU Center for Computation & Technology.

  5. Astrophysical reaction rate for alpha(alpha n,gamma) sup 9 Be by photodisintegration

    CERN Document Server

    Sumiyoshi, K; Goko, S; Kajino, T

    2002-01-01

    We study the astrophysical reaction rate for the formation of sup 9 Be through the three body reaction alpha(alpha n,gamma). This reaction is one of the key reactions which could bridge the mass gap at A=8 nuclear systems to produce intermediate-to-heavy mass elements in alpha- and neutron-rich environments such as r-process nucleosynthesis in supernova explosions, s-process nucleosynthesis in asymptotic giant branch (AGB) stars, and primordial nucleosynthesis in baryon inhomogeneous cosmological models. To calculate the thermonuclear reaction rate in a wide range of temperatures, we numerically integrate the thermal average of cross sections assuming a two-steps formation through a metastable sup 8 Be, alpha+alpha[rlhar2] sup 8 Be(n,gamma) sup 9 Be. Off-resonant and on-resonant contributions from the ground state in sup 8 Be are taken into account. As input cross section, we adopt the latest experimental data by photodisintegration of sup 9 Be with laser-electron photon beams, which covers all relevant reson...

  6. Calculation of astrophysical S-factor and reaction rate in 12C(p, γ)13N reaction

    Science.gov (United States)

    Moghadasi, A.; Sadeghi, H.; Pourimani, R.

    2018-02-01

    The 12C(p, γ)13N reaction is the first process in the CNO cycle. Also it is a source of low-energy solar neutrinos in various neutrino experiments. Therefore, it is of high interest to gain data of the astrophysical S-factor in low energies. By applying Faddeev's method, we calculated wave functions for the bound state of 13N. Then the cross sections for resonance and non-resonance were calculated through using Breit-Wigner and direct capture cross section formulae, respectively. After that, we calculated the total S-factor and compared it with previous experimental data, revealing a good agreement altogether. Then, we extrapolated the S-factor in zero energy and the result was 1.32 ± 0.19 (keV.b). In the end, we calculated reaction rate and compared it with NACRE data.

  7. Transfer reactions in nuclear astrophysics

    Science.gov (United States)

    Bardayan, D. W.

    2016-08-01

    To a high degree many aspects of the large-scale behavior of objects in the Universe are governed by the underlying nuclear physics. In fact the shell structure of nuclear physics is directly imprinted into the chemical abundances of the elements. The tranquility of the night sky is a direct result of the relatively slow rate of nuclear reactions that control and determines a star’s fate. Understanding the nuclear structure and reaction rates between nuclei is vital to understanding our Universe. Nuclear-transfer reactions make accessible a wealth of knowledge from which we can extract much of the required nuclear physics information. A review of transfer reactions for nuclear astrophysics is presented with an emphasis on the experimental challenges and opportunities for future development.

  8. The 23Na({\\alpha},p) 26Mg reaction rate at astrophysically relevant energies

    CERN Document Server

    Howard, A M; Fynbo, H O U; Kirsebom, O S; Laursen, K L; Diget, C Aa; Hubbard, N J

    2015-01-01

    The production of 26 Al in massive stars is sensitive to the 23 Na(a,p) 26 Mg cross section. Recent experimental data suggest the currently recommended cross sections are underestimated by a factor of 40. We present here differential cross sections for the 23 Na(a,p) 26 Mg reaction measured in the energy range E c.m. = 1.7 - 2.5 MeV. Concurrent measurements of Rutherford scattering provide absolute normalisations which are independent of variations in target properties. Angular distributions were measured for both p 0 and p 1 permitting the determination of total cross sections. The results show no significant deviation from the statistical model calculations upon which the recommended rates are based. We therefore retain the previous recommendation without the increase in cross section and resulting stellar reaction rates of a factor of 40, impacting on the 26 Al yield from massive stars by more than a factor of three.

  9. Spectroscopic study of the radionuclide 21Na for the astrophysical 17F(α ,p )20Ne reaction rate

    Science.gov (United States)

    Cha, S. M.; Chae, K. Y.; Ahn, S.; Bardayan, D. W.; Chipps, K. A.; Cizewski, J. A.; Howard, M. E.; Kozub, R. L.; Kwak, K.; Manning, B.; Matos, M.; O'Malley, P. D.; Pain, S. D.; Peters, W. A.; Pittman, S. T.; Ratkiewicz, A.; Smith, M. S.; Strauss, S.

    2017-08-01

    The 24Mg(p ,α )21Na reaction was measured at the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory to study the spectroscopy of the radionuclide 21Na. A 31-MeV proton beam from the 25 MV tandem accelerator bombarded isotopically enriched 24Mg targets. Recoiling 4He particles were identified by an annular silicon strip detector array. Two energy levels at Ex=6.594 and 7.132 MeV were observed for the first time. By comparing the experimentally obtained angular distributions and distorted wave Born approximation calculations, the spins and parities of 21Na energy levels were constrained. The astrophysically-important 17F(α ,p )20Ne reaction rate was also calculated for the first time using resonance parameters for 12 energy levels.

  10. Toward a reassessment of the 19F(p, α016O reaction rate at astrophysical temperatures

    Directory of Open Access Journals (Sweden)

    I. Lombardo

    2015-09-01

    Full Text Available The 19F(p, α016O reaction at low energies plays an important role in fundamental physics. In particular in nuclear astrophysics it represents, together with the 19F(p, γ20Ne reaction, the crossing point between the CNO and the NeNa cycles in stars. Further, in hydrogen-rich stellar environments, it is the most important fluorine destruction channel. In this paper we report new measurements on the 19F(p, α016O reaction at deeply sub-Coulomb energies (0.2–0.6 MeV, a region where, despite the key role of this reaction, very few and old data are reported. The deduced astrophysical S-factor is ≈1.5–2 times larger than currently adopted extrapolations with possibly important astrophysical consequences.

  11. Measurement of 17F(d ,n )18Ne and the impact on the 17F(p ,γ )18Ne reaction rate for astrophysics

    Science.gov (United States)

    Kuvin, S. A.; Belarge, J.; Baby, L. T.; Baker, J.; Wiedenhöver, I.; Höflich, P.; Volya, A.; Blackmon, J. C.; Deibel, C. M.; Gardiner, H. E.; Lai, J.; Linhardt, L. E.; Macon, K. T.; Rasco, B. C.; Quails, N.; Colbert, K.; Gay, D. L.; Keeley, N.

    2017-10-01

    Background: The 17F(p ,γ )18Ne reaction is part of the astrophysical "hot CNO" cycles that are important in astrophysical environments like novas. Its thermal reaction rate is low owing to the relatively high energy of the resonances and therefore is dominated by direct, nonresonant capture in stellar environments at temperatures below 0.4 GK. Purpose: An experimental method is established to extract the proton strength to bound and unbound states in experiments with radioactive ion beams and to determine the parameters of direct and resonant capture in the 17F(p ,γ )18Ne reaction. Method: The 17F(d ,n )18Ne reaction is measured in inverse kinematics using a beam of the short-lived isotope 17F and a compact setup of neutron, proton, γ -ray, and heavy-ion detectors called resoneut. Results: The spectroscopic factors for the lowest l =0 proton resonances at Ec .m .=0.60 and 1.17 MeV are determined, yielding results consistent within 1.4 σ of previous proton elastic-scattering measurements. The asymptotic normalization coefficients of the bound 21+ and 22+ states in 18Ne are determined and the resulting direct-capture reaction rates are extracted. Conclusions: The direct-capture component of the 17F(p ,γ )18Ne reaction is determined for the first time from experimental data on 18Ne.

  12. The H2 + CO ↔ H2CO Reaction: Rate Constants and Relevance to Hot and Dense Astrophysical Media

    Science.gov (United States)

    Vichietti, R. M.; Spada, R. F. K.; da Silva, A. B. F.; Machado, F. B. C.; Haiduke, R. L. A.

    2016-07-01

    A theoretical thermochemical and kinetic investigation of the thermal H2 + CO ↔ H2CO reaction was performed for a temperature range from 200 to 4000 K. Geometries and vibrational frequencies of reactants, product, and transition state (TS) were obtained at CCSD/cc-pVxZ (x = T and Q) levels and scaling factors were employed to consider anharmonicity effects on vibrational frequencies, zero-point energies, and thermal corrections provided by these methodologies. Enthalpies Gibbs energies, and rate constants for this reaction were determined by including a complete basis set extrapolation correction for the electronic properties calculated at CCSD(T)/cc-pVyZ (y = Q and 5) levels. Our study indicates that enthalpy changes for this reaction are highly dependent on temperature. Moreover, forward and reverse (high-pressure limit) rate constants were obtained from variational TS theory with quantum tunneling corrections. Thus, modified Arrhenius’ equations were fitted by means of the best forward and reverse rate constant values, which provide very reliable estimates for these quantities within the temperature range between 700 and 4000 K. To our knowledge, this is the first kinetic study done for the forward H2 + CO \\to H2CO process in a wide temperature range. Finally, these results can be used to explain the formaldehyde abundance in hot and dense interstellar media, possibly providing data about the physical conditions associated with H2CO masers close to massive star-forming regions.

  13. Coulomb dissociation studies for astrophysical thermonuclear reactions

    Energy Technology Data Exchange (ETDEWEB)

    Motobayashi, T. [Dept. of Physics, Rikkyo Univ., Toshima, Tokyo (Japan)

    1998-06-01

    The Coulomb dissociation method was applied to several radiative capture processes of astrophysical interest. The method has an advantage of high experimental efficiency, which allow measurements with radioactive nuclear beams. The reactions {sup 13}N(p,{gamma}){sup 14}O and {sup 7}Be(p,{gamma}){sup 8}B are mainly discussed. They are the key reaction in the hot CNO cycle in massive stars and the one closely related to the solar neutrino problem, respectively. (orig.)

  14. Reaction Studies for Explosive Nuclear Astrophysics

    Science.gov (United States)

    Woods, Philip J.

    The paper describes experimental approaches to measuring key nuclear astrophysical reactions involving radioactive isotopes. Specifically the paper considers the utilisation of (d, n) and (d, p) transfer reactions to probe the strengths of key resonances in the hydrogen burning/proton capture reactions 30P(p, γ) and 26Al(p, γ). The use of a radioactive target and silicon strip detector set-ups to study the key 26Al(n, p) and (n, α) destruction reactions relevant to explosive burning conditions in core collapse supernovae is also reported.

  15. 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 ☉}.

  16. Alpha resonant scattering for astrophysical reaction studies

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, H.; Kahl, D.; Nakao, T. [Center for Nuclear Study (CNS), University of Tokyo, RIKEN campus, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Wakabayashi, Y.; Kubano, S. [The Institute of Physical and Chemical Research (RIKEN), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Hashimoto, T. [Research Center for Nuclear Physics (RCNP), Osaka University, 10-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Hayakawa, S. [Istituto Nazionale Fisica Nucleare - Laboratori Nazionali del Sud (INFN-LNS), Via S. Sofia 62, 95125 Catania (Italy); Kawabata, T. [Department of Physics, Kyoto University, Kita-Shirakawa, Kyoto 606-8502 (Japan); Iwasa, N. [Department of Physics, Tohoku University, Aoba, Sendai, Miyagi 980-8578 (Japan); Teranishi, T. [Department of Physics, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581 (Japan); Kwon, Y. K. [Institute for Basic Science, 70, Yuseong-daero 1689-gil, Yuseong-gu, Daejeon 305-811 (Korea, Republic of); Binh, D. N. [30 MeV Cyclotron Center, Tran Hung Dao Hospital, Hoan Kiem District, Hanoi (Viet Nam); Khiem, L. H.; Duy, N. G. [Institute of Physics, Vietnam Academy of Science and Technology, 18 Hong Quoc Viet, Nghia do, Hanoi (Viet Nam)

    2014-05-02

    Several alpha-induced astrophysical reactions have been studied at CRIB (CNS Radioactive Ion Beam separator), which is a low-energy RI beam separator at Center for Nuclear Study (CNS) of the University of Tokyo. One of the methods to study them is the α resonant scattering using the thick-target method in inverse kinematics. Among the recent studies at CRIB, the measurement of {sup 7}Be+α resonant scattering is discussed. Based on the result of the experiment, we evaluated the contributions of high-lying resonances for the {sup 7}Be(α,γ) reaction, and proposed a new cluster band in {sup 11}C.

  17. Astrophysical rate of O-15(alpha,gamma)Ne-19 via the (p, t) reaction in inverse kinematics

    NARCIS (Netherlands)

    Davids, B; van den Berg, AM; Dendooven, P; Fleurot, F; Hunyadi, M; de Huu, MA; Siemssen, RH; Wilschut, HW; Wortche, HJ; Hernanz, M; Jose, J; Rehm, KE; Wuosmaa, AH; Segel, RE

    A recoil coincidence technique has been applied to measure the alpha-decay branching ratios of near-threshold states in Ne-19. Populating these states using the (p,t) reaction in inverse kinematics, we detected the recoils and their decay products with 100% geometric efficiency using a magnetic

  18. Proton decay of excited states in 12N and 13O and the astrophysical 11C(p,γ)12N reaction rate

    Science.gov (United States)

    Sobotka, L. G.; Buhro, W. W.; Charity, R. J.; Elson, J. M.; Jager, M. F.; Manfredi, J.; Mahzoon, M. H.; Mukhamedzhanov, A. M.; Eremenko, V.; McCleskey, M.; Pizzone, R. G.; Roeder, B. T.; Spiridon, A.; Simmons, E.; Trache, L.; Kurokawa, M.; Navrátil, P.

    2013-05-01

    Using a 13O beam, we have observed proton decays of 12N and 13O excited states following proton-knockout and inelastic interactions on a 9Be target. The excited states were determined from detected two- and three-body exit channels using the invariant mass method. The width of the second excited state of 12N was determined to be 55(20) keV, considerably smaller than the value listed in the ENSDF data base. Three new excited states of narrow width (Γ<50 keV) were observed in 13O from the p+12N and 2p+11C exit channels. One of these states (E* = 3.67 MeV) was found to sequentially decay to the second excited of 12N. We again found these data to be inconsistent with the listed decay width. The ramifications for the astrophysically interesting 11C(p,γ)12N reaction are given.

  19. Towards an experimental constraint for the 56Ni(n,p)56Co reaction rate which is key for the astrophysical νp process

    Science.gov (United States)

    Perdikakis, Georgios; Gastis, Panagiotis; Frohlich, Carla; Horoi, Mihai; Kontos, Antonios; Liddick, Sean; Lin, Ling-Ying; Montes, Fernando; Nikas, Stelios; Redpath, Thomas; Redshaw, Matthew; Senkov, Roman; Spyrou, Artemis; Villari, Antonio; Wimmer, Kathrin; Zegers, Remco

    2017-09-01

    Neutrino-driven winds in core-collapse supernovae, are an important site for the production of elements heavier than iron. If the neutrino-driven wind is slightly proton-rich as predicted by modern hydrodynamics simulations, then some of the elements heavier than Fe could be synthesized by the νp-process making it a reasonable candidate for the Lighter Element Primary Process (LEPP), and a possible contributor to the abundances of light p-nuclei. The key 56Ni(n,p)56 Co reaction rate for the neutrino-p process will be constrained experimentally through the 56Co(p,n)56Ni cross section measurement in ReA3. This new experimental technique that enables the measurement of (p,n) reactions at low energies with radioactive beams and the corresponding proof-of-principle experiment using the 85Rb(p,n) reaction will be discussed. Supported by DOE under Grant No. DE-SC0014285.

  20. Direct Reactions for Nuclear Structure and Nuclear Astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Katherine Louise [Univ. of Tennessee, Knoxville, TN (United States). Experimental Low-Energy Nuclear Physics Group

    2014-12-18

    Direct reactions are powerful probes for studying the atomic nucleus. Modern direct reaction studies are illuminating both the fundamental nature of the nucleus and its role in nucleosynthetic processes occurring in the cosmos. This report covers experiments using knockout reactions on neutron-deficient fragmentation beams, transfer reactions on fission fragment beams, and theoretical sensitivity studies relating to the astrophysical r-process. Results from experiments on 108,106Sn at the NSCL, and on 131Sn at HRIBF are presented as well as the results from the nucleosynthesis study.

  1. On Thermonuclear Reaction Rates

    OpenAIRE

    Haubold, H. J.; Mathai, A. M.

    1996-01-01

    Nuclear reactions govern major aspects of the chemical evolution of galaxies and stars. Analytic study of the reaction rates and reaction probability integrals is attempted here. Exact expressions for the reaction rates and reaction probability integrals for nuclear reactions in the cases of nonresonant, modified nonresonant, screened nonresonant and resonant cases are given. These are expressed in terms of H-functions, G-functions and in computable series forms. Computational aspects are als...

  2. Applications of Reaction Rate

    Science.gov (United States)

    Cunningham, Kevin

    2007-01-01

    This article presents an assignment in which students are to research and report on a chemical reaction whose increased or decreased rate is of practical importance. Specifically, students are asked to represent the reaction they have chosen with an acceptable chemical equation, identify a factor that influences its rate and explain how and why it…

  3. Studying astrophysical reactions with low-energy RI beams at CRIB

    Directory of Open Access Journals (Sweden)

    Yamaguchi H.

    2016-01-01

    Full Text Available Studies on nuclear astrophysics, nuclear structure, and other interests have been performed using the radioactive-isotope (RI beams at the low-energy RI beam separator CRIB, operated by Center for Nuclear Study (CNS, the University of Tokyo. A typical measurement performed at CRIB is the elastic resonant scattering with the inverse kinematics. One recent experiment was on the α resonant scattering with 7Li and 7Be beams. This study is related to the astrophysical 7Li/7Be(α,γ reactions, important at hot p-p chain and νp-process in supernovae. There have also been measurements based on other experimental methods. The first THM measurement using an RI beam has been performed at CRIB, to study the 18F(p, α15O reaction at astrophysical energies via the three body reaction 2H(18F, α15On. The 18F(p, α 15O reaction rate is crucial to understand the 511-keV γ-ray production in nova explosion phenomena, and we successfully evaluated the reaction cross section at novae temperature and below experimentally for the first time.

  4. Studying astrophysical reactions with low-energy RI beams at CRIB

    Science.gov (United States)

    Yamaguchi, H.; Kahl, D.; Hayakawa, S.; Sakaguchi, Y.; Wakabayashi, Y.; Hashimoto, T.; Cherubini, S.; Gulino, M.; Spitaleri, C.; Rapisarda, G. G.; La Cognata, M.; Lamia, L.; Romano, S.; Kubono, S.; Iwasa, N.; Teranishi, T.; Kawabata, T.; Kwon, Y. K.; Binh, D. N.; Khiem, L. H.; Duy, N. N.; Kato, S.; Komatsubara, T.; Coc, A.; De Sereville, N.; Hammache, F.; Kiss, G.; Bishop, S.

    2016-05-01

    Studies on nuclear astrophysics, nuclear structure, and other interests have been performed using the radioactive-isotope (RI) beams at the low-energy RI beam separator CRIB, operated by Center for Nuclear Study (CNS), the University of Tokyo. A typical measurement performed at CRIB is the elastic resonant scattering with the inverse kinematics. One recent experiment was on the α resonant scattering with 7Li and 7Be beams. This study is related to the astrophysical 7Li/7Be(α,γ) reactions, important at hot p-p chain and νp-process in supernovae. There have also been measurements based on other experimental methods. The first THM measurement using an RI beam has been performed at CRIB, to study the 18F(p, α)15O reaction at astrophysical energies via the three body reaction 2H(18F, α15O)n. The 18F(p, α) 15O reaction rate is crucial to understand the 511-keV γ-ray production in nova explosion phenomena, and we successfully evaluated the reaction cross section at novae temperature and below experimentally for the first time.

  5. Alpha induced reaction cross section measurements on {sup 162}Er for the astrophysical γ process

    Energy Technology Data Exchange (ETDEWEB)

    Kiss, G.G., E-mail: ggkiss@atomki.mta.hu [Institute for Nuclear Research (MTA ATOMKI), H-4001 Debrecen (Hungary); Szücs, T. [Institute for Nuclear Research (MTA ATOMKI), H-4001 Debrecen (Hungary); Rauscher, T. [Centre for Astrophysics Research, School of Physics, Astronomy and Mathematics, University of Hertfordshire, Hatfield AL10 9AB (United Kingdom); Department of Physics, University of Basel, 4052 Basel (Switzerland); Török, Zs.; Fülöp, Zs.; Gyürky, Gy. [Institute for Nuclear Research (MTA ATOMKI), H-4001 Debrecen (Hungary); Halász, Z. [Institute for Nuclear Research (MTA ATOMKI), H-4001 Debrecen (Hungary); University of Debrecen, Department of Theoretical Physics, H-4001 Debrecen (Hungary); Somorjai, E. [Institute for Nuclear Research (MTA ATOMKI), H-4001 Debrecen (Hungary)

    2014-07-30

    The cross sections of the {sup 162}Er(α,γ){sup 166}Yb and {sup 162}Er(α,n){sup 165}Yb reactions have been measured for the first time. The radiative alpha capture reaction cross section was measured from E{sub c.m.}=16.09 MeV down to E{sub c.m.}=11.21 MeV, close to the astrophysically relevant region (which lies between 7.8 and 11.48 MeV at 3 GK stellar temperature). The {sup 162}Er(α,n){sup 165}Yb reaction was studied above the reaction threshold between E{sub c.m.}=12.19 and 16.09 MeV. The fact that the {sup 162}Er(α,γ){sup 166}Yb cross sections were measured below the (α,n) threshold at first time in this mass region opens the opportunity to study directly the α-widths required for the determination of astrophysical reaction rates. The data clearly show that compound nucleus formation in this reaction proceeds differently than previously predicted.

  6. First Experimental Constraint on the Fe59(n ,γ)Fe60 Reaction Cross Section at Astrophysical Energies via the Coulomb Dissociation of Fe60

    Science.gov (United States)

    Uberseder, E.; Adachi, T.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Caesar, C.; Dillmann, I.; Ershova, O.; Estrade, A.; Farinon, F.; Hagdahl, J.; Heftrich, T.; Heil, M.; Heine, M.; Holl, M.; Ignatov, A.; Johansson, H. T.; Kalantar, N.; Langer, C.; Le Bleis, T.; Litvinov, Yu. A.; Marganiec, J.; Movsesyan, A.; Najafi, M. A.; Nilsson, T.; Nociforo, C.; Panin, V.; Pietri, S.; Plag, R.; Prochazka, A.; Rastrepina, G.; Reifarth, R.; Ricciardi, V.; Rigollet, C.; Rossi, D. M.; Savran, D.; Simon, H.; Sonnabend, K.; Streicher, B.; Terashima, S.; Thies, R.; Togano, Y.; Volkov, V.; Wamers, F.; Weick, H.; Weigand, M.; Wiescher, M.; Wimmer, C.; Winckler, N.; Woods, P. J.

    2014-05-01

    The radionuclide Fe60 has been of great interest to the nuclear astrophysics community for over a decade. An initial discrepancy between the observed and modeled Galactic Fe60/Al26 ratio motivated numerous studies focused on the nucleosynthesis of these two isotopes, though the cross section of the primary astrophysical production reaction, Fe59(n ,γ)Fe60, has remained purely theoretical. The present work offers a first experimental constraint on the Fe59(n ,γ)Fe60 cross section at astrophysical energies, obtained indirectly via Coulomb dissociation, and demonstrates that the theoretical reaction rates used in present stellar models are not highly erroneous.

  7. What Is a Reaction Rate?

    Science.gov (United States)

    Schmitz, Guy

    2005-01-01

    The definition of reaction rate is derived and demonstrations are made for the care to be taken while using the term. Reaction rate can be in terms of a reaction property, the extent of reaction and thus it is possible to give a definition applicable in open and closed systems.

  8. Photonuclear reactions in astrophysical p-process: Theoretical calculations and experiment simulation based on ELI-NP

    Directory of Open Access Journals (Sweden)

    Xu Yi

    2017-01-01

    Full Text Available The astrophysical p-process is an important way of nucleosynthesis to produce the stable and proton-rich nuclei beyond Fe which can not be reached by the s- and r-processes. In the present study, the astrophysical reaction rates of (γ,n, (γ,p, and (γ,α reactions are computed within the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12 < Z < 110. The nuclear structure ingredients involved in the calculation are determined from experimental data whenever available and, if not, from global microscopic nuclear models. In particular, both of the Wood-Saxon potential and the double folding potential with density dependent M3Y (DDM3Y effective interaction are used for the calculations. It is found that the photonuclear reaction rates are very sensitive to the nuclear potential, and the better determination of nuclear potential would be important to reduce the uncertainties of reaction rates. Meanwhile, the Extreme Light Infrastructure-Nuclear Physics (ELI-NP facility is being developed, which will provide the great opportunity to experimentally study the photonuclear reactions in p-process. Simulations of the experimental setup for the measurements of the photonuclear reactions 96Ru(γ,p and 96Ru(γ,α are performed. It is shown that the experiments of photonuclear reactions in p-process based on ELI-NP are quite promising.

  9. Photonuclear reactions in astrophysical p-process: Theoretical calculations and experiment simulation based on ELI-NP

    Science.gov (United States)

    Xu, Yi; Luo, Wen; Balabanski, Dimiter; Goriely, Stephane; Matei, Catalin; Tesileanu, Ovidiu

    2017-09-01

    The astrophysical p-process is an important way of nucleosynthesis to produce the stable and proton-rich nuclei beyond Fe which can not be reached by the s- and r-processes. In the present study, the astrophysical reaction rates of (γ,n), (γ,p), and (γ,α) reactions are computed within the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12 structure ingredients involved in the calculation are determined from experimental data whenever available and, if not, from global microscopic nuclear models. In particular, both of the Wood-Saxon potential and the double folding potential with density dependent M3Y (DDM3Y) effective interaction are used for the calculations. It is found that the photonuclear reaction rates are very sensitive to the nuclear potential, and the better determination of nuclear potential would be important to reduce the uncertainties of reaction rates. Meanwhile, the Extreme Light Infrastructure-Nuclear Physics (ELI-NP) facility is being developed, which will provide the great opportunity to experimentally study the photonuclear reactions in p-process. Simulations of the experimental setup for the measurements of the photonuclear reactions 96Ru(γ,p) and 96Ru(γ,α) are performed. It is shown that the experiments of photonuclear reactions in p-process based on ELI-NP are quite promising.

  10. The Trojan Horse method for nuclear astrophysics: Recent results for direct reactions

    Energy Technology Data Exchange (ETDEWEB)

    Tumino, A.; Gulino, M. [Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania, Italy and Università degli Studi di Enna Kore, Enna (Italy); Spitaleri, C.; Cherubini, S.; Romano, S. [Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania, Italy and Dipartimento di Fisica e Astronomia, Università di Catania, Catania (Italy); Cognata, M. La; Pizzone, R. G.; Rapisarda, G. G. [Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania (Italy); Lamia, L. [Dipartimento di Fisica e Astronomia, Università di Catania, Catania (Italy)

    2014-05-09

    The Trojan Horse method is a powerful indirect technique to determine the astrophysical factor for binary rearrangement processes A+x→b+B at astrophysical energies by measuring the cross section for the Trojan Horse (TH) reaction A+a→B+b+s in quasi free kinematics. The Trojan Horse Method has been successfully applied to many reactions of astrophysical interest, both direct and resonant. In this paper, we will focus on direct sub-processes. The theory of the THM for direct binary reactions will be shortly presented based on a few-body approach that takes into account the off-energy-shell effects and initial and final state interactions. Examples of recent results will be presented to demonstrate how THM works experimentally.

  11. The Trojan Horse method for nuclear astrophysics: Recent results on resonance reactions

    Energy Technology Data Exchange (ETDEWEB)

    Cognata, M. La; Pizzone, R. G. [Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania (Italy); Spitaleri, C.; Cherubini, S.; Romano, S. [Dipartimento di Fisica e Astronomia, Università di Catania, Catania, Italy and Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania (Italy); Gulino, M.; Tumino, A. [Kore University, Enna, Italy and Laboratori Nazionali del Sud, Istituto Nazionale di Fisica Nucleare, Catania (Italy); Lamia, L. [Dipartimento di Fisica e Astronomia, Università di Catania, Catania (Italy)

    2014-05-09

    Nuclear astrophysics aims to measure nuclear-reaction cross sections of astrophysical interest to be included into models to study stellar evolution and nucleosynthesis. Low energies, < 1 MeV or even < 10 keV, are requested for this is the window where these processes are more effective. Two effects have prevented to achieve a satisfactory knowledge of the relevant nuclear processes, namely, the Coulomb barrier exponentially suppressing the cross section and the presence of atomic electrons. These difficulties have triggered theoretical and experimental investigations to extend our knowledge down to astrophysical energies. For instance, indirect techniques such as the Trojan Horse Method have been devised yielding new cutting-edge results. In particular, I will focus on the application of this indirect method to resonance reactions. Resonances might dramatically enhance the astrophysical S(E)-factor so, when they occur right at astrophysical energies, their measurement is crucial to pin down the astrophysical scenario. Unknown or unpredicted resonances might introduce large systematic errors in nucleosynthesis models. These considerations apply to low-energy resonances and to sub-threshold resonances as well, as they may produce sizable modifications of the S-factor due to, for instance, destructive interference with another resonance.

  12. The Influence of Nuclear Reactions and Nuclear Structure in Astrophysics

    Science.gov (United States)

    Rehm, K. E.

    2017-11-01

    Nuclear reactions play an important role for the energy production and the nucleosynthesis in stars. New facilities, able to accelerate radioactive nuclei or high-intensity stable beams have allowed us to measure in the laboratory reactions involving short-lived nuclei or processes with very small cross sections, which are crucial for stellar nucleosynthesis. I will discuss some of the recent experiments studying fusion and transfer reactions with radioactive beams which play a critical role in various quiescent and explosive stellar environments.

  13. Determination of radiative capture cross-section for astrophysics from transfer reaction using radioactive ion beams

    CERN Document Server

    Beaumel, D

    2002-01-01

    Thermonuclear reactions are a source of stellar energy and play a crucial role for the nucleosynthesis in astrophysical sites. Among these reactions, the radiative capture process defined as: x + A -> B + gamma is a key reaction involved in all the basic astrophysical processes over the nuclear chart. In the case of the capture of charged particles like (p,gamma) reactions, cross-sections are strongly weakened due to the low incident energies as compared to the Coulomb barrier. Their measurement in laboratories is even more complicate when the capturing nucleus is radioactive, difficult or even impossible to be used as a target. Such radioactive nuclei are involved essentially in 'explosive' environments where capture reactions are fast enough to compete with the beta-decay process. Even in non-explosive situations, unstable nuclei are sometimes important as we shall see for the hydrogen burning in the sun. To circumvent the difficulties of direct measurements with radioactive nuclei, indirect methods have be...

  14. Coulomb dissociation reactions on molybdenum isotopes for astrophysics applications

    Energy Technology Data Exchange (ETDEWEB)

    Ershova, Olga

    2012-03-09

    Within the present work, photodissociation reactions on {sup 100}Mo, {sup 93}Mo and {sup 92}Mo isotopes were studied by means of the Coulomb dissociation method at the LAND setup at GSI. As a result of the analysis of the present experiment, integrated Coulomb excitation cross sections of the {sup 100}Mo({gamma},n), {sup 100}Mo({gamma},2n), {sup 93}Mo({gamma},n) and {sup 92}Mo({gamma},n) reactions were determined. A second important topic of the present thesis is the investigation of the efficiency of the CsI gamma detector. The data taken with the gamma calibration sources shortly after the experiment were used for the investigation. In addition, a test experiment in refined conditions was conducted within the framework of this thesis. Numerous GEANT3 simulations of the detector were performed in order to understand various aspects of its performance. As a result, the efficiency of the detector was determined to be approximately a factor of 2 lower than the efficiency expected from the simulation. (orig.)

  15. Development of an inertial confinement fusion platform to study charged-particle-producing nuclear reactions relevant to nuclear astrophysics

    Science.gov (United States)

    Gatu Johnson, M.; Zylstra, A. B.; Bacher, A.; Brune, C. R.; Casey, D. T.; Forrest, C.; Herrmann, H. W.; Hohenberger, M.; Sayre, D. B.; Bionta, R. M.; Bourgade, J.-L.; Caggiano, J. A.; Cerjan, C.; Craxton, R. S.; Dearborn, D.; Farrell, M.; Frenje, J. A.; Garcia, E. M.; Glebov, V. Yu.; Hale, G.; Hartouni, E. P.; Hatarik, R.; Hohensee, M.; Holunga, D. M.; Hoppe, M.; Janezic, R.; Khan, S. F.; Kilkenny, J. D.; Kim, Y. H.; Knauer, J. P.; Kohut, T. R.; Lahmann, B.; Landoas, O.; Li, C. K.; Marshall, F. J.; Masse, L.; McEvoy, A.; McKenty, P.; McNabb, D. P.; Nikroo, A.; Parham, T. G.; Paris, M.; Petrasso, R. D.; Pino, J.; Radha, P. B.; Remington, B.; Rinderknecht, H. G.; Robey, H.; Rosenberg, M. J.; Rosse, B.; Rubery, M.; Sangster, T. C.; Sanchez, J.; Schmitt, M.; Schoff, M.; Séguin, F. H.; Seka, W.; Sio, H.; Stoeckl, C.; Tipton, R. E.

    2017-04-01

    This paper describes the development of a platform to study astrophysically relevant nuclear reactions using inertial-confinement fusion implosions on the OMEGA and National Ignition Facility laser facilities, with a particular focus on optimizing the implosions to study charged-particle-producing reactions. Primary requirements on the platform are high yield, for high statistics in the fusion product measurements, combined with low areal density, to allow the charged fusion products to escape. This is optimally achieved with direct-drive exploding pusher implosions using thin-glass-shell capsules. Mitigation strategies to eliminate a possible target sheath potential which would accelerate the emitted ions are discussed. The potential impact of kinetic effects on the implosions is also considered. The platform is initially employed to study the complementary T(t,2n)α, T(3He,np)α and 3He(3He,2p)α reactions. Proof-of-principle results from the first experiments demonstrating the ability to accurately measure the energy and yields of charged particles are presented. Lessons learned from these experiments will be used in studies of other reactions. The goals are to explore thermonuclear reaction rates and fundamental nuclear physics in stellar-like plasma environments, and to push this new frontier of nuclear astrophysics into unique regimes not reachable through existing platforms, with thermal ion velocity distributions, plasma screening, and low reactant energies.

  16. Thermonuclear F-19(p,alpha(0))O-16 reaction rate

    Czech Academy of Sciences Publication Activity Database

    He, J. J.; Lombardo, I.; Dell'Aquila, D.; Xu, Yi; Zang, L. Y.; Liu, W. P.

    2018-01-01

    Roč. 42, č. 1 (2018), č. článku 015001. ISSN 1674-1137 Institutional support: RVO:61389005 Keywords : asymptotic giant branch (AGB) star * nucleosynthesis * astrophysical S factor * cross section * reaction rate Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 5.084, year: 2016

  17. Reaction rate for carbon burning in massive stars

    Science.gov (United States)

    Jiang, C. L.; Santiago-Gonzalez, D.; Almaraz-Calderon, S.; Rehm, K. E.; Back, B. B.; Auranen, K.; Avila, M. L.; Ayangeakaa, A. D.; Bottoni, S.; Carpenter, M. P.; Dickerson, C.; DiGiovine, B.; Greene, J. P.; Hoffman, C. R.; Janssens, R. V. F.; Kay, B. P.; Kuvin, S. A.; Lauritsen, T.; Pardo, R. C.; Sethi, J.; Seweryniak, D.; Talwar, R.; Ugalde, C.; Zhu, S.; Bourgin, D.; Courtin, S.; Haas, F.; Heine, M.; Fruet, G.; Montanari, D.; Jenkins, D. G.; Morris, L.; Lefebvre-Schuhl, A.; Alcorta, M.; Fang, X.; Tang, X. D.; Bucher, B.; Deibel, C. M.; Marley, S. T.

    2018-01-01

    Carbon burning is a critical phase for nucleosynthesis in massive stars. The conditions for igniting this burning stage, and the subsequent isotope composition of the resulting ashes, depend strongly on the reaction rate for 12C+12C fusion at very low energies. Results for the cross sections for this reaction are influenced by various backgrounds encountered in measurements at such energies. In this paper, we report on a new measurement of 12C+12C fusion cross sections where these backgrounds have been minimized. It is found that the astrophysical S factor exhibits a maximum around Ecm=3.5 -4.0 MeV, which leads to a reduction of the previously predicted astrophysical reaction rate.

  18. Reaction rate of propene pyrolysis.

    Science.gov (United States)

    Han, Peipei; Su, Kehe; Liu, Yan; Wang, Yanli; Wang, Xin; Zeng, Qingfeng; Cheng, Laifei; Zhang, Litong

    2011-10-01

    The reaction rate of propene pyrolysis was investigated based on the elementary reactions proposed in Qu et al., J Comput Chem 2009, 31, 1421. The overall reaction rate was developed with the steady-state approximation and the rate constants of the elementary reactions were determined with the variational transition state theory. For the elementary reaction having transition state, the vibrational frequencies of the selected points along the minimum energy path were calculated with density functional theory at B3PW91/6-311G(d,p) level and the energies were improved with the accurate model chemistry method G3(MP2). For the elementary reaction without transition state, the frequencies were calculated with CASSCF/6-311G(d,p) and the energies were refined with the multireference configuration interaction method MRCISD/6-311G(d,p). The rate constants were evaluated within 200-2000 K and the fitted three-parameter expressions were obtained. The results are consistent with those in the literatures in most cases. For the overall rate, it was found that the logarithm of the rate and the reciprocal temperature have excellent linear relationship above 400 K, predicting that the rate follows a typical first-order law at high temperatures of 800-2000 K, which is also consistent with the experiments. The apparent activation energy in 800-2000 K is 317.3 kJ/mol from the potential energy surface of zero Kelvin. This value is comparable with the energy barriers, 365.4 and 403.7 kJ/mol, of the rate control steps. However, the apparent activation energy, 215.7 kJ/mol, developed with the Gibbs free energy surface at 1200 K is consistent with the most recent experimental result 201.9 ± 0.6 kJ/mol. Copyright © 2011 Wiley Periodicals, Inc.

  19. Investigating resonances above and below the threshold in nuclear reactions of astrophysical interest and beyond

    Energy Technology Data Exchange (ETDEWEB)

    La Cognata, M., E-mail: lacognata@lns.infn.it [Laboratori Nazionali del Sud - INFN, Catania (Italy); Kiss, G. G. [ATOMKI, Debrecen (Hungary); Mukhamedzhanov, A. M. [Cyclotron Institute, Texas A& M University, College Station, Texas (United States); Spitaleri, C. [Laboratori Nazionali del Sud - INFN, Catania (Italy); Department of Physics and Astronomy, University of Catania, Catania (Italy); Trippella, O. [Sezione di Perugia - INFN, Perugia (Italy)

    2015-10-15

    Resonances in nuclear cross sections dramatically change their trends. Therefore, the presence of unexpected resonances might lead to unpredicted consequences on astrophysics and nuclear physics. In nuclear physics, resonances allow one to study states in the intermediate compound systems, to evaluate their cluster structure, for instance, especially in the energy regions approaching particle decay thresholds. In astrophysics, resonances might lead to changes in the nucleosynthesis flow, determining different isotopic compositions of the nuclear burning ashes. For these reasons, the Trojan Horse method has been modified to investigate resonant reactions. Thanks to this novel approach, for the first time normalization to direct data might be avoided. Moreover, in the case of sub threshold resonances, the Trojan Horse method modified to investigate resonances allows one to deduce the asymptotic normalization coefficient, showing the close connection between the two indirect approaches.

  20. Experimental studies of keV energy neutron-induced reactions relevant to astrophysics and nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Shima, T.; Kii, T.; Kikuchi, T.; Okazaki, F.; Kobayashi, T.; Baba, T.; Nagai, Y. [Tokyo Inst. of Tech. (Japan). Faculty of Science; Igashira, M.

    1997-03-01

    Nuclear reactions induced by keV energy neutrons provide a plenty of informations for studies of both astrophysics and nuclear physics. In this paper we will show our experimental studies of neutron- induced reactions of light nuclei in the keV energy region by means of a pulsed keV neutron beam and high-sensitivity detectors. Also we will discuss astrophysical and nuclear-physical consequences by using the obtained results. (author)

  1. Reaction rates when barriers fluctuate

    OpenAIRE

    Reimann, Peter

    1999-01-01

    Reaction rates when barriers fluctuate : a path integral approach / P. Hänggi and P. Reimann. - In: International Conference on Path Integrals from peV to TeV : Proceedings of the ... / eds.: R. Casalbuoni ... - Singapore u.a. : World Scientific, 1999. - S. 407-409

  2. Measurement of reaction rates of interest in stellar structure and evolution

    Energy Technology Data Exchange (ETDEWEB)

    Terrasi, F.; D`Onofrio, A. [Dipt. di Scienze Ambientali, Seconda Univ. di Napoli, Caserta (Italy)]|[INFN, Napoli (Italy); Campajola, L.; Imbriani, G. [INFN, Napoli (Italy)]|[Dipt. di Scienze Fisiche, Univ. Federico II, Napoli (Italy); Gialanella, L. [INFN, Napoli (Italy)]|[Dipt. di Scienze Fisiche, Univ. Federico II, Napoli (Italy)]|[Inst. fuer Experimentalphysik III, Ruhr-Univ. Bochum, Bochum (Germany); Greife, U.; Rolfs, C.; Strieder, F.; Trautvetter, H.P. [Inst. fuer Experimentalphysik III, Ruhr-Univ. Bochum, Bochum (Germany); Roca, V.; Romano, M. [INFN, Napoli (Italy)]|[Dipt. di Scienze Fisiche, Univ. Federico II, Napoli (Italy); Straniero, O. [Osservatorio Astronomico di Collurania, Teramo (Italy)

    1998-06-01

    Accurate determinations of reaction rates at astrophysical energies are very important in stellar structure and evolution studies. The cases of two key reactions, namely {sup 7}Be(p,{gamma}){sup 8}B and {sup 12}C({alpha},{gamma}){sup 16}O are discussed, both from the point of view of their astrophysical interest and of the experimental difficulties in the measurement of their cross section. (orig.)

  3. Investigating the astrophysical 22Ne(p, γ23Na and 22Mg(p, γ23Al reactions with a multi-channel scattering formalism

    Directory of Open Access Journals (Sweden)

    Fraser P. R.

    2014-03-01

    Full Text Available The reaction 22Ne(p, γ23Na is key to the NeNa cycle of stellar nucleogenesis, and better understanding of the 22Mg(p, γ23Al reaction is needed to understand the 22Na puzzle in ONe white dwarf novae. We aim to study these reactions using a multi-channel algebraic scattering (MCAS formalism for low-energy nucleon-nucleus scattering, recently expanded to investigate radiative capture. As a first step towards this goal, we here calculate the energy levels of the mass-23 (Ne, Mg, Na, Al nuclei. This is not only because the resonant structure of these nuclei are related to the astrophysical -rates of interest, but also because the interaction parameters determined for describing the energy levels are an integral part of the future calculation of the astrophysical reactions when using the MCAS scheme.

  4. Trojan Horse method and radioactive ion beams: study of $^{18}$F(p,$\\alpha$)$^{15}$O reaction at astrophysical energies

    CERN Document Server

    Gulino, M; Rapisarda, G G; Kubono, S; Lamia, L; La Cognata, M; Yamaguchi, H; Hayakawa, S; Wakabayashi, Y; Iwasa, N; Kato, S; Komatsubara, H; Teranishi, T; Coc, A; De Séréville, N; Hammache, F; Spitaleri, C

    2012-01-01

    The Trojan Horse Method was applied for the first time to a Radioactive Ion Beam induced reaction to study the reaction $^{18}$F(p,$\\alpha$)$^{15}$O via the three body reaction $^{18}$F(d,$\\alpha$ $^{15}$O)n at the low energies relevant for astrophysics. The abundance of $^{18}$F in Nova explosions is an important issue for the understanding of this astrophysical phenomenon. For this reason it is necessary to study the nuclear reactions that produce or destroy $^{18}$F in Novae. $^{18}$F(p,$\\alpha$)$^{15}$O is one of the main $^{18}$F destruction channels. Preliminary results are presented in this paper.

  5. Pulsed ion hall accelerator for investigation of reactions between light nuclei in the astrophysical energy range

    Science.gov (United States)

    Bystritsky, V. M.; Bystritsky, Vit. M.; Dudkin, G. N.; Nechaev, B. A.; Padalko, V. N.

    2017-07-01

    The factors defining the constraints on the current characteristics of the magnetically insulated ion diode (IDM) are considered. The specific current parameters close to the maximum possible ones are obtained for the particular IDM-40 design assigned for acceleration of light ions and investigation of nuclear reactions with small cross sections in the astrophysical energy range (2-40 keV) in the entrance channel. It is experimentally demonstrated that the chosen optimal operation conditions for IDM-40 units provide high stability of the parameters (energy distribution and composition of accelerated particle beams, degree of neutralization) of the accelerated particle flux, which increases during the working pulse.

  6. Light elements burning reaction rates at stellar temperatures as deduced by the Trojan Horse measurements

    Energy Technology Data Exchange (ETDEWEB)

    Lamia, L. [Dipartimento di Fisica e Astronomia, Università degli Studi di Catania, Catania (Italy); Spitaleri, C. [Dipartimento di Fisica e Astronomia, Università degli Studi di Catania, Catania, Italy and INFN-Laboratori Nazionali del Sud, Catania (Italy); La Cognata, M.; Palmerini, S.; Sergi, M. L. [INFN-Laboratori Nazionali del Sud, Catania (Italy); Puglia, S. M. R. [INFN-Laboratori Nazionali del Sud, Catania, Italy and Dipartimento di Fisica e Astronomia, Università degli Studi di Catania, Catania (Italy)

    2015-02-24

    Experimental nuclear astrophysics aims at determining the reaction rates for astrophysically relevant reactions at their Gamow energies. For charged-particle induced reactions, the access to these energies is usually hindered, in direct measurements, by the presence of the Coulomb barrier between the interacting particles or by electron screening effects, which make hard the determination of the bare-nucleus S(E)-factor of interest for astrophysical codes. The use of the Trojan Horse Method (THM) appears as one of the most suitable tools for investigating nuclear processes of interest for astrophysics. Here, in view of the recent TH measurements, the main destruction channels for deuterium ({sup 2}H), for the two lithium {sup 6,7}Li isotopes, for the {sup 9}Be and the one for the two boron {sup 10,11}B isotopes will be discussed.

  7. Indirect Study of the (2)H(d,p)(3)H and (2)H(d,n)(3)He Reactions at Astrophysical Energies via the Trojan Horse Method

    Czech Academy of Sciences Publication Activity Database

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A.; Typel, S.; Aliotta, M.; Burjan, Václav; Del Santo, M. G.; Kiss, G.G.; Kroha, Václav; Hons, Zdeněk; La Cognata, M.; Lamia, L.; Mrázek, Jaromír; Pizzone, R. G.; Piskoř, Štěpán; Rapisarda, G. G.; Romano, S.; Sergi, M. L.; Sparta, R.

    2011-01-01

    Roč. 50, 1-4 (2011), s. 323-325 ISSN 0177-7963. [21st European Conference on Few-Body Problems in Physics Location. Salamanca, 30.08.2010-03092010] R&D Projects: GA ČR GAP203/10/0310 Institutional research plan: CEZ:AV0Z10480505 Keywords : CROSS-SECTIONS * REACTION-RATES * COMPILATION * D+D Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 1.438, year: 2011

  8. Nuclear astrophysics at DRAGON

    Energy Technology Data Exchange (ETDEWEB)

    Hager, U. [Colorado School of Mines, Golden, Colorado (United States)

    2014-05-02

    The DRAGON recoil separator is located at the ISAC facility at TRIUMF, Vancouver. It is designed to measure radiative alpha and proton capture reactions of astrophysical importance. Over the last years, the DRAGON collaboration has measured several reactions using both radioactive and high-intensity stable beams. For example, the 160(a, g) cross section was recently measured. The reaction plays a role in steady-state helium burning in massive stars, where it follows the 12C(a, g) reaction. At astrophysically relevant energies, the reaction proceeds exclusively via direct capture, resulting in a low rate. In this measurement, the unique capabilities of DRAGON enabled determination not only of the total reaction rates, but also of decay branching ratios. In addition, results from other recent measurements will be presented.

  9. Study of the pd reaction in the astrophysical energy region using the Hall accelerator

    Science.gov (United States)

    Bystritsky, V. M.; Gerasimov, V. V.; Krylov, A. R.; Parzhitskii, S. S.; Dudkin, G. N.; Kaminskii, V. L.; Nechaev, B. A.; Padalko, V. N.; Petrov, A. V.; Mesyats, G. A.; Filipowicz, M.; Wozniak, J.; Bystritskii, Vit. M.

    2008-10-01

    The pd reaction at ultra-low proton deuteron collision energies has been studied using the Hall pulsed ion accelerator and the solid target of heavy water D2O. The experiment on measurement of the astrophysical Spd factor and the pd reaction cross-section was carried out at average pd collision energies 8.28, 9.49, and 10.10 keV. The 5.5-MeV γ rays from the pd reaction were detected by detectors based on plastic scintillators and NaI(Tl) crystals. Parameters of the accelerated hydrogen ion flux were measured and monitored with diagnostic equipment consisting of an energy analyzer, plasma optical radiation detectors, the Rogovsky belt, and collimated Faraday cups. The results obtained agree within the errors with the data of the pd experiments carried out by the LUNA collaboration at the Gran Sasso Laboratory with a target filled with gaseous deuterium. The reported experiment was carried out at the Hall ion accelerator of the Research Institute of Nuclear Physics, Tomsk Polytechnic University.

  10. Nuclear reaction rates and the primordial nucleosynthesis

    OpenAIRE

    Mishra, Abhishek; Basu, D. N.

    2011-01-01

    The theoretical predictions of the primordial abundances of elements in the big-bang nucleosynthesis (BBN) are dominated by uncertainties in the input nuclear reaction rates. We investigate the effect of modifying these reaction rates on light element abundance yields in BBN by replacing the thirty-five reaction rates out of the existing eighty-eight. We have studied these yields as functions of evolution time or temperature. We find that using these new reaction rates results in only a littl...

  11. The temperature-dependence of elementary reaction rates: beyond Arrhenius.

    Science.gov (United States)

    Smith, Ian W M

    2008-04-01

    The rates of chemical reactions and the dependence of their rate constants on temperature are of central importance in chemistry. Advances in the temperature-range and accuracy of kinetic measurements, principally inspired by the need to provide data for models of combustion, atmospheric, and astrophysical chemistry, show up the inadequacy of the venerable Arrhenius equation--at least, over wide ranges of temperature. This critical review will address the question of how to reach an understanding of the factors that control the rates of 'non-Arrhenius' reactions. It makes use of a number of recent kinetic measurements and shows how developments in advanced forms of transition state theory provide satisfactory explanations of complex kinetic behaviour (72 references).

  12. A new determination of the astrophysical S-factor for the ^7Be(p,γ)^8B reaction

    Science.gov (United States)

    Junghans, Arnd R.

    2002-10-01

    The ^7Be(p,γ)^8B reaction rate in the sun is a key nuclear physics input in solar models that determine the flux of high-energy neutrinos detected by SNO and Super Kamiokande. Recent results from these neutrino experiments have shown that the solar neutrino problem can be explained by neutrino oscillations, where electron neutrinos produced in the sun change their flavor on the way to earth to muon and/or tauon neutrinos with a possible admixture of sterile neutrinos. To improve the accuracy of the input of solar models and, as a result, to constrain better the neutrino oscillation parameters, it is of great importance to have an improved experimental determination of the astrophysical S-factor for this reaction. We have made new, direct measurements of the ^7Be(p,γ)^8B cross section from E_cm=0.19 to 1.20 MeV using the van de Graaff accelerator at the University of Washington and radioactive ^7Be targets produced at TRIUMF. Our experiment, designed to reach a precision in the astrophysical S-factor of better than 5%, involves measurement and minimization of all important systematic errors. A metallic ^7Be target evaporated on a Mo backing was mounted on one end of a rotating, water-cooled arm, irradiated in the proton beam and rotated in front of a Si-detector where the α particles emitted following the β decay of ^8B are counted. We have made several improvements over previous works: by rastering, we produce a nearly homogeneous large area beam flux over a small area target, which avoids systematic errors related to the inhomogeneity of the target and/or beam. The energy thickness of the target was determined from the narrow ^7Be(α ,γ)^11C reaction at E_α=1.38 MeV. We have also made the first measurement of ^8B backscattering losses. Results will be presented based on 3 separate cross section measurements using 3 different ^7Be targets, including a renormalization of our published result (1). Comparisons will be made to indirect S-factor determinations

  13. Method of controlling fusion reaction rates

    Science.gov (United States)

    Kulsrud, Russell M.; Furth, Harold P.; Valeo, Ernest J.; Goldhaber, Maurice

    1988-01-01

    A method of controlling the reaction rates of the fuel atoms in a fusion reactor comprises the step of polarizing the nuclei of the fuel atoms in a particular direction relative to the plasma confining magnetic field. Fusion reaction rates can be increased or decreased, and the direction of emission of the reaction products can be controlled, depending on the choice of polarization direction.

  14. Astrophysical S factors for the 9Be(p-->,γ)10B reaction

    Science.gov (United States)

    Wulf, E. A.; Godwin, M. A.; Guillemette, J. F.; Laymon, C. M.; Prior, R. M.; Rice, B. J.; Spraker, M.; Tilley, D. R.; Weller, H. R.

    1998-07-01

    Analyzing powers for the 9Be(p-->,γ)10B reaction were measured by stopping a 100 keV polarized proton beam in a 9Be target. The measured vector analyzing power is Ay(90°)=0.18+/-0.03 for capture to the ground state, with smaller values at 90° for the first three excited states. Astrophysical S factors were calculated for each of the final states using a direct capture plus resonance model which fit both the present analyzing power data and the previously reported cross section data. The calculated S factors at Ep=0 keV for capture to the ground state and first three excited states were 0.25, 0.34, 0.27, and 0.10 keV b, respectively, which are considerably smaller than previously reported. The observed analyzing powers are explained, within experimental uncertainty, as arising from the interference of the E1 direct capture amplitude with the tails of nearby p-wave and s-wave resonances.

  15. First application of the Trojan Horse Method with a Radioactive Ion Beam: study of the $^{18}$F($p,{\\alpha}$)$^{15}$O}} reaction at astrophysical energies

    CERN Document Server

    Cherubini, S; Spitaleri, C; Rapisarda, G G; La Cognata, M; Lamia, L; Pizzone, R G; Romano, S; Kubono, S; Yamaguchi, H; Hayakawa, S; Wakabayashi, Y; Iwasa, N; Kato, S; Komatsubara, T; Teranishi, T; Coc, A; de Séréville, N; Hammache, F; Kiss, G; Bishop, S; Binh, D N

    2015-01-01

    Measurement of nuclear cross sections at astrophysical energies involving unstable species is one of the most challenging tasks in experimental nuclear physics. The use of indirect methods is often unavoidable in this scenario. In this paper the Trojan Horse Method is applied for the first time to a radioactive ion beam induced reaction studying the $^{18}$F($p,{\\alpha}$)$^{15}$O process at low energies relevant to astrophysics via the three body reaction $^{2}$H($^{18}$F,${\\alpha}^{15}$O)n. The knowledge of the $^{18}$F($p, {\\alpha}$)$^{15}$O reaction rate is crucial to understand the nova explosion phenomena. The cross section of this reaction is characterized by the presence of several resonances in $^{19}$Ne and possibly interference effects among them. The results reported in Literature are not satisfactory and new investigations of the $^{18}$F($p,{\\alpha}$)$^{15}$O reaction cross section will be useful. In the present work the spin-parity assignments of relevant levels have been discussed and the astro...

  16. r-PROCESS Reaction Rates for the Actinides and Beyond

    Science.gov (United States)

    Panov, I. V.; Korneev, I. Yu.; Rauscher, T.; Thielemann, F.-K.

    2011-10-01

    We discuss the importance of different fission rates for the formation of heavy and superheavy nuclei in the astrophysical r-process. Neutron-induced reaction rates, including fission and neutron capture, are calculated in the temperature range 108 ≤ T(K) ≤ 1010 within the framework of the statistical model for targets with the atomic number 84 ≤ Z ≤ 118 (from Po to Uuo) from the neutron to the proton drip-line for different mass and fission barrier predictions based on Thomas-Fermi (TF), Extended Thomas-Fermi plus Strutinsky Integral (ETFSI), Finite-Range Droplet Model (FRDM) and Hartree-Fock-Bogolyubov (HFB) approaches. The contribution of spontaneous fission as well as beta-delayed fission to the recycling r-process is discussed. We also discuss the possibility of rate tests, based on mini r-processed yields in nuclear explosions.

  17. Reaction Order Ambiguity in Integrated Rate Plots

    Science.gov (United States)

    Lee, Joe

    2008-01-01

    Integrated rate plots are frequently used in reaction kinetics to determine orders of reactions. It is often emphasised, when using this methodology in practice, that it is necessary to monitor the reaction to a substantial fraction of completion for these plots to yield unambiguous orders. The present article gives a theoretical and statistical…

  18. Reaction rates for reaction-diffusion kinetics on unstructured meshes

    Science.gov (United States)

    Hellander, Stefan; Petzold, Linda

    2017-02-01

    The reaction-diffusion master equation is a stochastic model often utilized in the study of biochemical reaction networks in living cells. It is applied when the spatial distribution of molecules is important to the dynamics of the system. A viable approach to resolve the complex geometry of cells accurately is to discretize space with an unstructured mesh. Diffusion is modeled as discrete jumps between nodes on the mesh, and the diffusion jump rates can be obtained through a discretization of the diffusion equation on the mesh. Reactions can occur when molecules occupy the same voxel. In this paper, we develop a method for computing accurate reaction rates between molecules occupying the same voxel in an unstructured mesh. For large voxels, these rates are known to be well approximated by the reaction rates derived by Collins and Kimball, but as the mesh is refined, no analytical expression for the rates exists. We reduce the problem of computing accurate reaction rates to a pure preprocessing step, depending only on the mesh and not on the model parameters, and we devise an efficient numerical scheme to estimate them to high accuracy. We show in several numerical examples that as we refine the mesh, the results obtained with the reaction-diffusion master equation approach those of a more fine-grained Smoluchowski particle-tracking model.

  19. Reaction rates for reaction-diffusion kinetics on unstructured meshes.

    Science.gov (United States)

    Hellander, Stefan; Petzold, Linda

    2017-02-14

    The reaction-diffusion master equation is a stochastic model often utilized in the study of biochemical reaction networks in living cells. It is applied when the spatial distribution of molecules is important to the dynamics of the system. A viable approach to resolve the complex geometry of cells accurately is to discretize space with an unstructured mesh. Diffusion is modeled as discrete jumps between nodes on the mesh, and the diffusion jump rates can be obtained through a discretization of the diffusion equation on the mesh. Reactions can occur when molecules occupy the same voxel. In this paper, we develop a method for computing accurate reaction rates between molecules occupying the same voxel in an unstructured mesh. For large voxels, these rates are known to be well approximated by the reaction rates derived by Collins and Kimball, but as the mesh is refined, no analytical expression for the rates exists. We reduce the problem of computing accurate reaction rates to a pure preprocessing step, depending only on the mesh and not on the model parameters, and we devise an efficient numerical scheme to estimate them to high accuracy. We show in several numerical examples that as we refine the mesh, the results obtained with the reaction-diffusion master equation approach those of a more fine-grained Smoluchowski particle-tracking model.

  20. Recent Progresses in Ab-Initio Studies of Low-Energy Few-Nucleon Reactions of Astrophysical Interest

    Science.gov (United States)

    Marcucci, Laura E.

    2017-03-01

    We review the most recent theoretical studies of nuclear reactions of astrophysical interest involving few-nucleon systems. In particular, we focus on the radiative capture of protons by deuterons in the energy range of interest for Big Bang Nucleosynthesis. Related to this, we will discuss also the most recent calculation of tritium β -decay. Two frameworks will be considered, the conventional and the chiral effective field theory approach.

  1. The Astrophysical S-factor for the 2H(α, γ)6Li Nuclear Reaction at ...

    Indian Academy of Sciences (India)

    The Astrophysical S-factor for the 2H(α, γ)6Li Nuclear Reaction at Low-Energies. H. Sadeghi1,∗, A. Moghadasi1 & M. Ghamary2. 1Department of Physics, Faculty of Science, Arak University, Arak 8349-8-38156, Iran. 2Physics Department, Payame Noor University, Mashad, Iran. ∗ e-mail: H-Sadeghi@araku.ac.ir. Received ...

  2. pH & Rate of Enzymatic Reactions.

    Science.gov (United States)

    Clariana, Roy B.

    1991-01-01

    A quantitative and inexpensive way to measure the rate of enzymatic reaction is provided. The effects of different pH levels on the reaction rate of an enzyme from yeast are investigated and the results graphed. Background information, a list of needed materials, directions for preparing solutions, procedure, and results and discussion are…

  3. Effective reaction rates for diffusion-limited reaction cycles.

    Science.gov (United States)

    Nałęcz-Jawecki, Paweł; Szymańska, Paulina; Kochańczyk, Marek; Miękisz, Jacek; Lipniacki, Tomasz

    2015-12-07

    Biological signals in cells are transmitted with the use of reaction cycles, such as the phosphorylation-dephosphorylation cycle, in which substrate is modified by antagonistic enzymes. An appreciable share of such reactions takes place in crowded environments of two-dimensional structures, such as plasma membrane or intracellular membranes, and is expected to be diffusion-controlled. In this work, starting from the microscopic bimolecular reaction rate constants and using estimates of the mean first-passage time for an enzyme-substrate encounter, we derive diffusion-dependent effective macroscopic reaction rate coefficients (EMRRC) for a generic reaction cycle. Each EMRRC was found to be half of the harmonic average of the microscopic rate constant (phosphorylation c or dephosphorylation d), and the effective (crowding-dependent) motility divided by a slowly decreasing logarithmic function of the sum of the enzyme concentrations. This implies that when c and d differ, the two EMRRCs scale differently with the motility, rendering the steady-state fraction of phosphorylated substrate molecules diffusion-dependent. Analytical predictions are verified using kinetic Monte Carlo simulations on the two-dimensional triangular lattice at the single-molecule resolution. It is demonstrated that the proposed formulas estimate the steady-state concentrations and effective reaction rates for different sets of microscopic reaction rates and concentrations of reactants, including a non-trivial example where with increasing diffusivity the fraction of phosphorylated substrate molecules changes from 10% to 90%.

  4. A Modified activation method for reaction total cross section and yield measurements at low astrophysically relevant energies

    Energy Technology Data Exchange (ETDEWEB)

    Artemov, S.V., E-mail: artemov@inp.uz [Institute of Nuclear Physics of Uzbekistan Academy of Sciences, Tashkent (Uzbekistan); Igamov, S.B.; Karakhodjaev, A.A.; Radyuk, G.A.; Tojiboyev, O.R.; Salikhbaev, U.S.; Ergashev, F.Kh.; Nam, I.V. [Institute of Nuclear Physics of Uzbekistan Academy of Sciences, Tashkent (Uzbekistan); Aliev, M.K.; Kholbaev, I.; Rumi, R.F.; Khalikov, R.I.; Eshkobilov, Sh.Kh.; Muminov, T.M. [Research Institute of Applied Physics, National University of Uzbekistan, Tashkent (Uzbekistan)

    2016-07-21

    The activation method is proposed for collection of the sufficient statistics during the investigation of the nuclear astrophysical reactions at low energies with the short-living residual nuclei formation. The main feature is a multiple cyclical irradiation of a target by an ion beam and measurement of the radioactivity decay curve. The method was tested by the yield measurement of the {sup 12}C(p,γ){sup 13}N reaction with detecting the annihilation γγ- coincidences from {sup 13}N(β{sup +}ν){sup 13}C decay at the two-arm scintillation spectrometer.

  5. Nuclear astrophysics deep underground the case of the 15N(p,γ)16O reaction at LUNA

    CERN Document Server

    Mazzocchi, Chiara

    2010-01-01

    Measuring nuclear reactions of astrophysical interest at the relevant energies is not always possible on the Earth’s surface because of the cosmic-ray background that dominates the spectra. The LUNA collaboration exploits the lowbackground enviroment of Gran Sasso National Laboratory to study these reactions at or close to the Gamow peak. The latest experimental efforts included the measurement of the 15N(p,γ)16O at beam energies between 77 and 350 keV. The status of these measurements is summarised in this contribution.

  6. Bayesian Estimation of Thermonuclear Reaction Rates for Deuterium+Deuterium Reactions

    Science.gov (United States)

    Gómez Iñesta, Á.; Iliadis, C.; Coc, A.

    2017-11-01

    The study of d+d reactions is of major interest since their reaction rates affect the predicted abundances of D, 3He, and 7Li. In particular, recent measurements of primordial D/H ratios call for reduced uncertainties in the theoretical abundances predicted by Big Bang nucleosynthesis (BBN). Different authors have studied reactions involved in BBN by incorporating new experimental data and a careful treatment of systematic and probabilistic uncertainties. To analyze the experimental data, Coc et al. used results of ab initio models for the theoretical calculation of the energy dependence of S-factors in conjunction with traditional statistical methods based on χ 2 minimization. Bayesian methods have now spread to many scientific fields and provide numerous advantages in data analysis. Astrophysical S-factors and reaction rates using Bayesian statistics were calculated by Iliadis et al. Here we present a similar analysis for two d+d reactions, d(d, n)3He and d(d, p)3H, that has been translated into a total decrease of the predicted D/H value by 0.16%.

  7. Error analysis for resonant thermonuclear reaction rates

    CERN Document Server

    Thompson, W J

    1999-01-01

    A detailed presentation is given of estimating uncertainties in thermonuclear reaction rates for stellar nucleosynthesis involving narrow resonances, starting from random errors in measured or calculated resonance and nuclear level properties. Special attention is given to statistical matters such as probability distributions, error propagation, and correlations between errors. Interpretation of resulting uncertainties in reaction rates and the distinction between symmetric and asymmetric errors are also discussed. Computing reaction rate uncertainties is described. We give examples from explosive nucleosynthesis by hydrogen burning on light nuclei.

  8. Nuclear Astrophysics

    CERN Document Server

    Langanke, K

    1999-01-01

    The manuscript reviews progress achieved in recent years in various aspects of nuclear astrophysics, including stellar nucleosynthesis, nuclear aspects of supernova collapse and explosion, neutrino-induced reactions and their possible role in the supernova mechanism and nucleosynthesis, explosive hydrogen burning in binary systems, and finally the observation of gamma-rays from supernova remnants.

  9. Theoretical analysis of the astrophysical S-factor for the capture reaction α + d → {sup 6}Li + γ in the two-body model

    Energy Technology Data Exchange (ETDEWEB)

    Tursunov, E. M., E-mail: tursune@inp.uz; Turakulov, S. A., E-mail: turakulov@inp.uz [Uzbek Academy of Sciences, Institute of Nuclear Physics (Uzbekistan); Descouvemont, P., E-mail: pdesc@ulb.ac.be [Physique Nucléaire Théorique et Physique Mathématique (Belgium)

    2015-03-15

    Theoretical estimates for the astrophysical S-factor and the rate of the reaction d(α, γ){sup 6}Li were obtained on the basis of the two-body model involving an α−d potential that has a simple Gaussian form and which describes correctly S-, P-, and D-wave phase shifts, the binding energy, and the asymptotic normalization coefficient for the S-wave bound state. The wave functions for the bound and continuum channels were calculated with the aid of the highly precise Numerov algorithm. The results for the contributions of the E1 and E2 transition components reveal a good convergence as the upper limit in the effective integrals increases up to 40 fm. The results obtained for the astrophysical S-factor and the rate of the reaction d(α, γ){sup 6}Li in the temperature range of 10{sup 6}K ≤ T ≤ 10{sup 10} K agree well with the results of the calculations performed by A.M. Mukhamedzhanov and his coauthors [Phys. Rev. C 83, 055805 (2011)] by using the known asymptotic form of the wave function at low energies and a complicated two-body potential at higher energies.

  10. The Astrophysical S-factor for the 2 H (, ) 6 Li Nuclear Reaction at ...

    Indian Academy of Sciences (India)

    The astrophysical S-factor for the process 2H(, )6Li has been calculated at the low-energies relevant to big-bang nucleosynthesis and in comparison with laboratory data. On the basis of the model, the alpha radiative capture process is studied by using the two-and three-body electromagnetic currents. The bound and ...

  11. Few-Body Problems in Experimental Nuclear Astrophysics

    DEFF Research Database (Denmark)

    Fynbo, H.O.U.

    2013-01-01

    The 3α-reaction is one of the key reactions in nuclear astrophysics. Since it is a three-body reaction direct measurement is impossible, and therefore the reaction rate must be estimated theoretically. In this contribution I will discuss uncertainties in this reaction rate both at very low...

  12. Nuclear reactions in AGB nucleosynthesis: the 19F(α, p)22Ne at energies of astrophysical relevance

    Science.gov (United States)

    D'Agata, G.; Pizzone, R. G.; La Cognata, M.; Indelicato, I.; Spitaleri, C.; Blagus, S.; Cherubini, S.; Figuera, P.; Grassi, L.; Guardo, G. L.; Gulino, M.; Hayakawa, S.; Kshetri, R.; Lamia, L.; Lattuada, M.; Mijatović, T.; Milin, M.; Miljanić, Ð.; Prepolec, L.; Rapisarda, G. G.; Romano, S.; Sergi, M. L.; Soić, N.; Tokić, V.; Tumino, A.; Uroić, M.

    2018-01-01

    The abundance of 19F in the universe is strictly related to standard and extra-mixing processes taking place inside AGB-stars, that are considered to be the most important sites for its production. Nevertheless the way in which it is destroyed is far from being well understood. For this reason we studied the 19F(α,p)22Ne reaction, that is supposed to be the main destruction channel in the Helium-rich part of the star. In this experiment, the reaction has been studied in the energy range of relevance for astrophysics (0÷1 MeV) via the Trojan Horse Method (THM), using the three-body reaction 6Li(19F,p22Ne)d.

  13. Reaction rates for mesoscopic reaction-diffusion kinetics.

    Science.gov (United States)

    Hellander, Stefan; Hellander, Andreas; Petzold, Linda

    2015-02-01

    The mesoscopic reaction-diffusion master equation (RDME) is a popular modeling framework frequently applied to stochastic reaction-diffusion kinetics in systems biology. The RDME is derived from assumptions about the underlying physical properties of the system, and it may produce unphysical results for models where those assumptions fail. In that case, other more comprehensive models are better suited, such as hard-sphere Brownian dynamics (BD). Although the RDME is a model in its own right, and not inferred from any specific microscale model, it proves useful to attempt to approximate a microscale model by a specific choice of mesoscopic reaction rates. In this paper we derive mesoscopic scale-dependent reaction rates by matching certain statistics of the RDME solution to statistics of the solution of a widely used microscopic BD model: the Smoluchowski model with a Robin boundary condition at the reaction radius of two molecules. We also establish fundamental limits on the range of mesh resolutions for which this approach yields accurate results and show both theoretically and in numerical examples that as we approach the lower fundamental limit, the mesoscopic dynamics approach the microscopic dynamics. We show that for mesh sizes below the fundamental lower limit, results are less accurate. Thus, the lower limit determines the mesh size for which we obtain the most accurate results.

  14. Neutron Capture Reactions on Fe and Ni Isotopes for the Astrophysical s-process

    Science.gov (United States)

    Lederer, C.; Giubrone, G.; Massimi, C.; Žugec, P.; Barbagallo, M.; Colonna, N.; Domingo-Pardo, C.; Guerrero, C.; Gunsing, F.; Käppeler, F.; Tain, J. L.; Altstadt, S.; Andrzejewski, J.; Audouin, L.; Bécares, V.; Bečvář, F.; Belloni, F.; Berthoumieux, E.; Billowes, J.; Boccone, V.; Bosnar, D.; Brugger, M.; Calviani, M.; Calviño, F.; Cano-Ott, D.; Carrapiço, C.; Cerutti, F.; Chiaveri, E.; Chin, M.; Cortés, G.; Cortés-Giraldo, M. A.; Diakaki, M.; Duran, I.; Dressler, R.; Dzysiuk, N.; Eleftheriadis, C.; Ferrari, A.; Fraval, K.; Ganesan, S.; García, A. R.; Gómez-Hornillos, M. B.; Gonçalves, I. F.; González-Romero, E.; Griesmayer, E.; Gurusamy, P.; Jenkins, D. G.; Jericha, E.; Kadi, Y.; Karadimos, D.; Kivel, N.; Koehler, P.; Kokkoris, M.; Korschinek, G.; Krtička, M.; Kroll, J.; Langer, C.; Leeb, H.; Leong, L. S.; Losito, R.; Manousos, A.; Marganiec, J.; Martínez, T.; Mastinu, P. F.; Mastromarco, M.; Meaze, M.; Mendoza, E.; Mengoni, A.; Milazzo, P. M.; Mingrone, F.; Mirea, M.; Mondelaers, W.; Paradela, C.; Pavlik, A.; Perkowski, J.; Pignatari, M.; Plompen, A.; Praena, J.; Quesada, J. M.; Rauscher, T.; Reifarth, R.; Riego, A.; Roman, F.; Rubbia, C.; Sarmento, R.; Schillebeeckx, P.; Schmidt, S.; Schumann, D.; Tagliente, G.; Tarrío, D.; Tassan-Got, L.; Tsinganis, A.; Valenta, S.; Vannini, G.; Variale, V.; Vaz, P.; Ventura, A.; Versaci, R.; Vermeulen, M. J.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Ware, T.; Weigand, M.; Weiß, C.; Wright, T. J.

    2014-06-01

    Neutron capture cross sections in the keV neutron energy region are the key nuclear physics input to study the astrophysical slow neutron capture process. In the past years, a series of neutron capture cross section measurements has been performed at the neutron time-of-flight facility n_TOF at CERN focussing on the Fe/Ni mass region. Recent results and future developments in the neutron time-of-flight technique are discussed.

  15. Neutron Capture Reactions on Fe and Ni Isotopes for the Astrophysical s-process

    CERN Document Server

    Lederer, C; Massimi, C; Žugec, P; Barbagallo, M; Colonna, N; Domingo-Pardo, C; Guerrero, C; Gunsing, F; Käppeler, F; Tain, J L; Altstadt, S; Andrzejewski, J; Audouin, L; Bécares, V; Bečvář, F; Belloni, F; Berthoumieux, E; Billowes, J; Boccone, V; Bosnar, D; Brugger, M; Calviani, M; Calviño, F; Cano-Ott, D; Carrapiço, C; Cerutti, F; Chiaveri, E; Chin, M; Cortés, G; Cortés-Giraldo, M A; Diakaki, M; Duran, I; Dressler, R; Dzysiuk, N; Eleftheriadis, C; Ferrari, A; Fraval, K; Ganesan, S; García, A R; Gómez-Hornillos, M B; Gonçalves, I F; González-Romero, E; Griesmayer, E; Gurusamy, P; Jenkins, D G; Jericha, E; Kadi, Y; Karadimos, D; Kivel, N; Koehler, P; Kokkoris, M; Korschinek, G; Krtička, M; Kroll, J; Langer, C; Leeb, H; Leong, L S; Losito, R; Manousos, A; Marganiec, J; Martínez, T; Mastinu, P F; Mastromarco, M; Meaze, M; Mendoza, E; Mengoni, A; Milazzo, P M; Mingrone, F; Mirea, M; Mondelaers, W; Paradela, C; Pavlik, A; Perkowski, J; Pignatari, M; Plompen, A; Praena, J; Quesada, J M; Rauscher, T; Reifarth, R; Riego, A; Roman, F; Rubbia, C; Sarmento, R; Schillebeeckx, P; Schmidt, S; Schumann, D; Tagliente, G; Tarrío, D; Tassan-Got, L; Tsinganis, A; Valenta, S; Vannini, G; Variale, V; Vaz, P; Ventura, A; Versaci, R; Vermeulen, M J; Vlachoudis, V; Vlastou, R; Wallner, A; Ware, T; Weigand, M; Weiß, C; Wright, T J

    2014-01-01

    Neutron capture cross sections in the keV neutron energy region are the key nuclear physics input to study the astrophysical slow neutron capture process. In the past years, a series of neutron capture cross section measurements has been performed at the neutron time-of-flight facility n\\_TOF at CERN focussing on the Fe/Ni mass region. Recent results and future developments in the neutron time-of-flight technique are discussed.

  16. On the investigation of resonances above and below the threshold in nuclear reactions of astrophysical interest using the Trojan Horse Method.

    Science.gov (United States)

    La Cognata, M.; Spitaleri, C.; Cherubini, S.; Gulino, M.; Indelicato, I.; Lamia, L.; Pizzone, R. G.; Romano, S.; Trippella, O.; Tumino, A.

    2017-07-01

    The occurrence of resonances in reactions of astrophysical interest might significantly enhance the astrophysical factor with respect to the direct reaction contribution, divert nucleosynthesis path and change the energy production, with significant impact on astrophysics. Moreover, the determination of resonance parameters, that is, energy, spin-parity and partial widths, allows one to perform nuclear structure studies leading, for instance, to determine the cluster structure of the state under investigation. However, nuclear reactions in stars take place at energies well below ~ 1 MeV owing to the typical temperatures characterising these environments. Therefore, the Coulomb barrier exponentially suppressing the cross section and the electron screening effect, due to the shielding of nuclear charges by atomic electrons, make it very difficult to provide accurate astrophysical factors. The THM is an indirect method allowing to overcome such difficulties. It makes use of quasi-free reactions with three particles in the exit channel, a + A → c + C + s, to deduce the cross section of the reaction of astrophysical interest, a + x → c + C, under the hypothesis that A shows a strong x + s cluster structure, right at astrophysical energies. By using a generalised R-matrix approach, the resonance parameters can be deduced from THM data allowing one to perform a full spectroscopic study of low-energy and sub-threshold resonances. In this work, we will discuss two examples of reactions of astrophysical interest, whose cross sections show a resonant behaviour: the19F(p, α)16O cross section that displays resonances at energies above the particle emission threshold and the13C(α, n)16O reaction, dominated by the -3 keV sub-threshold resonance due to the 6.356 MeV level in17O.

  17. Reaction rates for a generalized reaction-diffusion master equation.

    Science.gov (United States)

    Hellander, Stefan; Petzold, Linda

    2016-01-01

    It has been established that there is an inherent limit to the accuracy of the reaction-diffusion master equation. Specifically, there exists a fundamental lower bound on the mesh size, below which the accuracy deteriorates as the mesh is refined further. In this paper we extend the standard reaction-diffusion master equation to allow molecules occupying neighboring voxels to react, in contrast to the traditional approach, in which molecules react only when occupying the same voxel. We derive reaction rates, in two dimensions as well as three dimensions, to obtain an optimal match to the more fine-grained Smoluchowski model and show in two numerical examples that the extended algorithm is accurate for a wide range of mesh sizes, allowing us to simulate systems that are intractable with the standard reaction-diffusion master equation. In addition, we show that for mesh sizes above the fundamental lower limit of the standard algorithm, the generalized algorithm reduces to the standard algorithm. We derive a lower limit for the generalized algorithm which, in both two dimensions and three dimensions, is of the order of the reaction radius of a reacting pair of molecules.

  18. Effective dynamics along given reaction coordinates, and reaction rate theory.

    Science.gov (United States)

    Zhang, Wei; Hartmann, Carsten; Schütte, Christof

    2016-12-22

    In molecular dynamics and related fields one considers dynamical descriptions of complex systems in full (atomic) detail. In order to reduce the overwhelming complexity of realistic systems (high dimension, large timescale spread, limited computational resources) the projection of the full dynamics onto some reaction coordinates is examined in order to extract statistical information like free energies or reaction rates. In this context, the effective dynamics that is induced by the full dynamics on the reaction coordinate space has attracted considerable attention in the literature. In this article, we contribute to this discussion: we first show that if we start with an ergodic diffusion process whose invariant measure is unique then these properties are inherited by the effective dynamics. Then, we give equations for the effective dynamics, discuss whether the dominant timescales and reaction rates inferred from the effective dynamics are accurate approximations of such quantities for the full dynamics, and compare our findings to results from approaches like Mori-Zwanzig, averaging, or homogenization. Finally, by discussing the algorithmic realization of the effective dynamics, we demonstrate that recent algorithmic techniques like the "equation-free" approach and the "heterogeneous multiscale method" can be seen as special cases of our approach.

  19. Reaction-diffusion with stochastic decay rates.

    Science.gov (United States)

    Lapeyre, G John; Dentz, Marco

    2017-07-26

    Understanding anomalous transport and reaction kinetics due to microscopic physical and chemical disorder is a long-standing goal in many fields including geophysics, biology, and engineering. We consider reaction-diffusion characterized by fluctuations in both transport times and decay rates. We introduce and analyze a model framework that explicitly connects microscopic fluctuations with the mescoscopic description. For broad distributions of transport and reaction time scales we compute the particle density and derive the equations governing its evolution, finding power-law decay of the survival probability, and spatially varying decay that leads to subdiffusion and an asymptotically stationary surviving-particle density. These anomalies are clearly attributable to non-Markovian effects that couple transport and chemical properties in both reaction and diffusion terms.

  20. Enhancement of reaction rates for catalytic benzaldehyde ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 2. Enhancement of reaction rates for catalytic benzaldehyde hydrogenation and sorbitol dehydration in water solvent by addition of carbon dioxide. Masayuki Shirai Osamu Sato Norihito Hiyoshi Aritomo Yamaguchi. Volume 126 Issue 2 March 2014 pp 395- ...

  1. The Theory of Absolute Reaction Rates

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 17; Issue 7. The Theory of Absolute Reaction Rates. Henry Eyring. Classics Volume 17 Issue 7 July 2012 pp 704-711. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/017/07/0704-0711. Author Affiliations.

  2. Enhancement of reaction rates for catalytic benzaldehyde ...

    Indian Academy of Sciences (India)

    Enhancement of reaction rates for catalytic benzaldehyde hydrogenation and sorbitol dehydration in water solvent by addition of carbon dioxide. MASAYUKI SHIRAIa,b,∗, OSAMU SATOa, NORIHITO HIYOSHIa and. ARITOMO YAMAGUCHIa. aResearch Center for Compact Chemical System, National Institute of Advanced ...

  3. Investigations of astrophysically interesting nuclear reactions by the use of gas target techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hammer, J.W. [Inst. fuer Strahlenphysik, Univ. Stuttgart, Stuttgart (Germany)

    1998-06-01

    A brief review of the common properties of windowless and recirculating gas targets is presented. As example the Stuttgart gas target facility Rhinoceros in the extended and in the supersonic jet mode with its properties and techniques is explained, also with respect to gas purification techniques. Furthermore several typical experiments from the field of nuclear astrophysics with characteristic results are described (D({alpha},{gamma}){sup 6}Li, {sup 15}N({alpha},{gamma}){sup 19}F, {sup 16}O(p,{gamma}){sup 17}F, {sup 16}O({alpha},{gamma}){sup 20}Ne, {sup 20}Ne({alpha},{gamma}){sup 24}Mg, {sup 21}Ne({alpha},n){sup 24}Mg, {sup 18}O({alpha},n){sup 21}Ne, {sup 17}O({alpha},n){sup 20}Ne). In several cases the experimental sensitivity could be raised by up to a factor of 10{sup 6}. (orig.)

  4. Two-temperature reaction and relaxation rates

    Science.gov (United States)

    Kolesnichenko, E.; Gorbachev, Yu.

    2017-05-01

    Within the method of solving the kinetic equations for gas mixtures with internal degrees of freedom developed by the authors and based on the approximate summational invariants (ASI) concept, gas-dynamic equations for a multi-temperature model for the spatially inhomogeneous case are derived. For the two-temperature case, the expressions for the non-equilibrium reaction and relaxation rates are obtained. Special attention is drawn to corresponding thermodynamic equations. Different possibilities of introducing the gas-dynamic variables related to the internal degrees of freedom are considered. One is based on the choice of quantum numbers as the ASI, while the other is based on the choice of internal (vibrational) energy as the ASI. Limits to a one-temperature situation are considered in all the cases. For the cutoff harmonic oscillator model, explicit expressions for the reaction and relaxation rates are derived.

  5. Astrophysical limitations to the identification of dark matter: indirect neutrino signals vis-a-vis direct detection recoil rates

    CERN Document Server

    Serpico, Pasquale D

    2010-01-01

    A convincing identification of dark matter (DM) particles can probably be achieved only through a combined analysis of different detections strategies, which provides an effective way of removing degeneracies in the parameter space of DM models. In practice, however, this program is made complicated by the fact that different strategies depend on different physical quantities, or on the same quantities but in a different way, making the treatment of systematic errors rather tricky. We discuss here the uncertainties on the recoil rate in direct detection experiments and on the muon rate induced by neutrinos from dark matter annihilations in the Sun, and we show that, contrarily to the local DM density or overall cross section scale, irreducible astrophysical uncertainties affect the two rates in a different fashion, therefore limiting our ability to reconstruct the parameters of the dark matter particle. By varying within their respective errors astrophysical parameters such as the escape velocity and the velo...

  6. Pycnonuclear reaction rates for binary ionic mixtures

    Science.gov (United States)

    Ichimaru, S.; Ogata, S.; Van Horn, H. M.

    1992-01-01

    Through a combination of compositional scaling arguments and examinations of Monte Carlo simulation results for the interparticle separations in binary-ionic mixture (BIM) solids, we have derived parameterized expressions for the BIM pycnonuclear rates as generalizations of those in one-component solids obtained previously by Salpeter and Van Horn and by Ogata et al. We have thereby discovered a catalyzing effect of the heavier elements, which enhances the rates of reactions among the lighter elements when the charge ratio exceeds a critical value of approximately 2.3.

  7. Astrophysical S-factor for destructive reactions of lithium-7 in big bang nucleosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Komatsubara, Tetsuro; Kwon, YoungKwan; Moon, JunYoung; Kim, Yong-Kyun [Rare Isotope Science Project, Institute for Basic Science, Daejeon (Korea, Republic of); Moon, Chang-Bum [Hoseo University, Asan, Chungnam (Korea, Republic of); Ozawa, Akira; Sasa, Kimikazu; Onishi, Takahiro; Yuasa, Toshiaki; Okada, Shunsuke; Saito, Yuta [Division of Physics, University of Tsukuba, Tsukuba, Ibaraki (Japan); Hayakawa, Takehito; Shizuma, Toshiyuki [Japan Atomic Energy Agency, Shirakata Shirane, Tokai, Ibaraki (Japan); Kubono, Shigeru [RIKEN, Hirosawa, Wako, Saitama (Japan); Kusakabe, Motohiko [School of Liberal Arts and Science, Korea Aerospace University (Korea, Republic of); Kajino, Toshitaka [National Astronomical Observatory, Osawa, Mitaka, Tokyo (Japan)

    2014-05-02

    One of the most prominent success with the Big Bang models is the precise reproduction of mass abundance ratio for {sup 4}He. In spite of the success, abundances of lithium isotopes are still inconsistent between observations and their calculated results, which is known as lithium abundance problem. Since the calculations were based on the experimental reaction data together with theoretical estimations, more precise experimental measurements may improve the knowledge of the Big Bang nucleosynthesis. As one of the destruction process of lithium-7, we have performed measurements for the reaction cross sections of the {sup 7}L({sup 3}He,p){sup 9}Be reaction.

  8. Rate coefficient for the reaction N + NO

    Science.gov (United States)

    Fox, J. L.

    1994-01-01

    Evidence has been advanced that the rate coefficient for the reaction N + NO right arrow N2 + O has a small positive temperature dependence at the high temperatures (900 to 1500 K) that prevail in the terrestrial middle and upper thermosphere by Siskind and Rusch (1992), and at the low temperatures (100 to 200 K) of the Martian lower thermosphere by Fox (1993). Assuming that the rate coefficient recommended by the Jet Propulsion Laboratory evaluation (DeMore et al., 1992) is accurate at 300 K, we derive here the low temperature value of the activation energy for this reaction and thus the rate coefficient that best fits the Viking 1 measured NO densities. We find that the fit is acceptable for a rate coefficient of about 1.3 x 10(exp -10)(T/300)(exp 0.5)exp(-400/T) and better for a value of about 2.5 x 10(exp -10)(T/300)(exp 0.5)exp(-600/T)cu cm/s.

  9. An approximate classical unimolecular reaction rate theory

    Science.gov (United States)

    Zhao, Meishan; Rice, Stuart A.

    1992-05-01

    We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

  10. Chlorination of Amino Acids: Reaction Pathways and Reaction Rates.

    Science.gov (United States)

    How, Zuo Tong; Linge, Kathryn L; Busetti, Francesco; Joll, Cynthia A

    2017-05-02

    Chlorination of amino acids can result in the formation of organic monochloramines or organic dichloramines, depending on the chlorine to amino acid ratio (Cl:AA). After formation, organic chloramines degrade into aldehydes, nitriles and N-chloraldimines. In this paper, the formation of organic chloramines from chlorination of lysine, tyrosine and valine were investigated. Chlorination of tyrosine and lysine demonstrated that the presence of a reactive secondary group can increase the Cl:AA ratio required for the formation of N,N-dichloramines, and potentially alter the reaction pathways between chlorine and amino acids, resulting in the formation of unexpected byproducts. In a detailed investigation, we report rate constants for all reactions in the chlorination of valine, for the first time, using experimental results and modeling. At Cl:AA = 2.8, the chlorine was found to first react quickly with valine (5.4 × 10 4 M -1 s -1 ) to form N-monochlorovaline, with a slower subsequent reaction with N-monochlorovaline to form N,N-dichlorovaline (4.9 × 10 2 M -1 s -1 ), although some N-monochlorovaline degraded into isobutyraldehyde (1.0 × 10 -4 s -1 ). The N,N-dichlorovaline then competitively degraded into isobutyronitrile (1.3 × 10 -4 s -1 ) and N-chloroisobutyraldimine (1.2 × 10 -4 s -1 ). In conventional drinking water disinfection, N-chloroisobutyraldimine can potentially be formed in concentrations higher than its odor threshold concentration, resulting in aesthetic challenges and an unknown health risk.

  11. Determination by transfer reaction of alpha widths in fluorine for astrophysical interest; Determination par reaction de transfert de largeurs alpha dans le fluor 19. Applications a l'astrophysique

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira Santos, F. de

    1995-04-15

    The nucleosynthesis of fluorine is not known. Several astrophysical models predict the alpha radiative capture onto N{sup 15} as the main fluorine production reaction. In the expression of the reaction rate, one parameter is missing: the alpha width of the resonance on the E = 4.377 MeV level in fluorine. A direct measurement is excluded due to the very low cross-section expected. We have determined this alpha width using a transfer reaction followed by analyses with FR-DWBA (Finite Range Distorted Wave Born Approximation) in a simple cluster alpha model. This experiment was carried out with a Li{sup 7} beam with E = 28 MeV onto a N{sup 15} gas target. The 16 first levels were studied. Spectroscopic factors were extracted for most of them. Alpha widths for unbound levels were determined. Many alpha width were compared with known values from direct reaction and the differences lie within the uncertainty range (factor 2). The alpha width for the E = 4.377 MeV level was determined ({gamma}{sub {alpha}} = 1.5*10{sup -15} MeV), its value is about 60 times weaker than the used value. The influence of our new rate was studied in AGB (Asymptotic Giant Branch) stars during thermal pulses. In this model the alteration is sensitive. (author)

  12. Global transmission coefficients in Hauser-Feshbach calculations for astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Rauscher, T. [Inst. fuer Physik, Univ. Basel, Basel (Switzerland)

    1998-06-01

    The current status of optical potentials employed in the prediction of thermonuclear reaction rates for astrophysics in the Hauser-Feshbach formalism is discussed. Special emphasis is put on {alpha}+nucleus potentials. Further experimental efforts are motivated. (orig.)

  13. Study of the {sup 3}He(α,γ){sup 7}Be and {sup 3}H(α,γ){sup 7}Li reactions at astrophysical energies

    Energy Technology Data Exchange (ETDEWEB)

    Sadeghi, H.; Ghasemi, R. [Arak University, Arak (Iran, Islamic Republic of)

    2014-06-15

    We have studied the important astrophysical {sup 3}He(α,γ){sup 7}Be and {sup 3}H(α,γ){sup 7}Li reactions in the framework of a potential model. {sup 3}He(α,γ){sup 7}Be and {sup 3}H(α,γ){sup 7}Li processes are key reactions in both big bang nucleosynthesis and the p-p chain of hydrogen-burning in stars. The stellar {sup 3}He(α,γ){sup 7}Be and {sup 3}H(α,γ){sup 7}Li reactions were analyzed at low energies on the basis of a direct radiative capture mechanism. The astrophysical S-factors near zero energy were calculated without using the effective expansion of the S-factor or the asymptotic wave functions. In this paper, {sup 3}He(α,γ){sup 7}Be and {sup 3}H(α,γ){sup 7}Li radiative capture reactions at very low energies are taken as a case study. Using the M3Y potential, we have calculated the astrophysical S-factors for the E1 transition. In comparison with other theoretical methods and available experimental data, excellent agreement is achieved for the astrophysical S-factors of these processes.

  14. Cold adaptation of enzyme reaction rates.

    Science.gov (United States)

    Bjelic, Sinisa; Brandsdal, Bjørn O; Aqvist, Johan

    2008-09-23

    A major issue for organisms living at extreme temperatures is to preserve both stability and activity of their enzymes. Cold-adapted enzymes generally have a reduced thermal stability, to counteract freezing, and show a lower enthalpy and a more negative entropy of activation compared to mesophilic and thermophilic homologues. Such a balance of thermodynamic activation parameters can make the reaction rate decrease more linearly, rather than exponentially, as the temperature is lowered, but the structural basis for rate optimization toward low working temperatures remains unclear. In order to computationally address this problem, it is clear that reaction simulations rather than standard molecular dynamics calculations are needed. We have thus carried out extensive computer simulations of the keto-enol(ate) isomerization steps in differently adapted citrate synthases to explore the structure-function relationships behind catalytic rate adaptation to different temperatures. The calculations reproduce the absolute rates of the psychrophilic and mesophilic enzymes at 300 K, as well as the lower enthalpy and more negative entropy of activation of the cold-adapted enzyme, where the latter simulation result is obtained from high-precision Arrhenius plots. The overall catalytic effect originates from electrostatic stabilization of the transition state and enolate and the reduction of reorganization free energy. The simulations, however, show psychrophilic, mesophilic, and hyperthermophilic citrate synthases to have increasingly stronger electrostatic stabilization of the transition state, while the energetic penalty in terms of internal protein interactions follows the reverse order with the cold-adapted enzyme having the most favorable energy term. The lower activation enthalpy and more negative activation entropy observed for cold-adapted enzymes are found to be associated with a decreased protein stiffness. The origin of this effect is, however, not localized to the

  15. Capture reactions at astrophysically relevant energies: extended gas target experiments and GEANT simulations

    CERN Document Server

    Kölle, V; Braitmayer, S E; Mohr, P J; Wilmes, S; Staudt, G; Hammer, J W; Jäger, M; Knee, H; Kunz, R; Mayer, A

    1999-01-01

    Several resonances of the capture reaction sup 2 sup 0 Ne(alpha, gamma) sup 2 sup 4 Mg were measured using an extended windowless gas target system. Detailed GEANT simulations were performed to derive the strength and the total width of the resonances from the measured yield curve. The crucial experimental parameters, which are mainly the density profile in the gas target and the efficiency of the gamma-ray detector, were analyzed by a comparison between the measured data and the corresponding simulation calculations. The excellent agreement between the experimental data and the simulations gives detailed insight into these parameters. (author)

  16. The 25Mg(p,g)Al reaction at low astrophysical energies

    CERN Document Server

    Strieder, F; Formicola, A; Imbriani, G; Junker, M; Bemmerer, D; Best, A; Broggini, C; Caciolli, A; Corvisiero, P; Costantini, H; DiLeva, A; Elekes, Z; Fülöp, Zs; Gervino, G; Guglielmetti, A; Gustavino, C; Gyürky, Gy; Lemut, A; Marta, M; Mazzocchi, C; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Alvarez, C Rossi; Somorjai, E; Straniero, O; Terrasi, F; Trautvetter, H P

    2011-01-01

    In the present work we report on a new measurement of resonance strengths in the reaction 25Mg(p,gamma)26Al at E_cm= 92 and 189 keV. This study was performed at the LUNA facility in the Gran Sasso underground laboratory using a 4pi BGO summing crystal. For the first time the 92 keV resonance was directly observed and a resonance strength omega-gamma=(2.9+/-0.6)x10E-10 eV was determined. Additionally, the gamma-ray branchings and strength of the 189 keV resonance were studied with a high resolution HPGe detector yielding an omega-gamma value in agreement with the BGO measurement, but 20% larger compared to previous works.

  17. Astrophysical S factors for the {sup 9}Be({rvec p},{gamma}){sup 10}B reaction

    Energy Technology Data Exchange (ETDEWEB)

    Wulf, E.A.; Godwin, M.A.; Guillemette, J.F.; Laymon, C.M.; Rice, B.J.; Weller, H.R. [Department of Physics, Duke University, Durham, North Carolina 27708 (United States); Wulf, E.A.; Godwin, M.A.; Guillemette, J.F.; Laymon, C.M.; Rice, B.J.; Tilley, D.R.; Weller, H.R. [Triangle Universities Nuclear Laboratory, Durham, North Carolina 27708 (United States); Prior, R.M.; Spraker, M. [Department of Physics, North Georgia College and State University, Dahlonega, Georgia 30597 (United States); Tilley, D.R. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)

    1998-07-01

    Analyzing powers for the {sup 9}Be({rvec p},{gamma}){sup 10}B reaction were measured by stopping a 100 keV polarized proton beam in a {sup 9}Be target. The measured vector analyzing power is A{sub y}(90{degree})=0.18{plus_minus}0.03 for capture to the ground state, with smaller values at 90{degree} for the first three excited states. Astrophysical S factors were calculated for each of the final states using a direct capture plus resonance model which fit both the present analyzing power data and the previously reported cross section data. The calculated S factors at E{sub p}=0 keV for capture to the ground state and first three excited states were 0.25, 0.34, 0.27, and 0.10 keV b, respectively, which are considerably smaller than previously reported. The observed analyzing powers are explained, within experimental uncertainty, as arising from the interference of the E1 direct capture amplitude with the tails of nearby p-wave and s-wave resonances. {copyright} {ital 1998} {ital The American Physical Society}

  18. Direct Measurement of the Key Ec .m .=456 keV Resonance in the Astrophysical 19Ne (p ,γ )20Na Reaction and Its Relevance for Explosive Binary Systems

    Science.gov (United States)

    Wilkinson, R.; Lotay, G.; Lennarz, A.; Ruiz, C.; Christian, G.; Akers, C.; Catford, W. N.; Chen, A. A.; Connolly, D.; Davids, B.; Hutcheon, D. A.; Jedrejcic, D.; Laird, A. M.; Martin, L.; McNeice, E.; Riley, J.; Williams, M.

    2017-12-01

    We have performed a direct measurement of the 19Ne (p ,γ )20Na reaction in inverse kinematics using a beam of radioactive 19Ne. The key astrophysical resonance in the 19Ne +p system has been definitely measured for the first time at Ec .m .=456-2+5 keV with an associated strength of 17-5+7 meV . The present results are in agreement with resonance strength upper limits set by previous direct measurements, as well as resonance energies inferred from precision (3He, t) charge exchange reactions. However, both the energy and strength of the 456 keV resonance disagree with a recent indirect study of the 19Ne (d , n )20Na reaction. In particular, the new 19Ne (p ,γ )20Na reaction rate is found to be factors of ˜8 and ˜5 lower than the most recent evaluation over the temperature range of oxygen-neon novae and astrophysical x-ray bursts, respectively. Nevertheless, we find that the 19Ne (p ,γ )20Na reaction is likely to proceed fast enough to significantly reduce the flux of 19F in nova ejecta and does not create a bottleneck in the breakout from the hot CNO cycles into the r p process.

  19. Cross section and astrophysical S-factor for 12 C(p , γ) 13N* reaction with Halo Effective Field Theory at low-energies

    Science.gov (United States)

    Khansari, M. Mosavi; Khalili, H.; Sadeghi, H.

    2017-11-01

    We considered one of the proton halo nuclei candidates, 13N* nucleus, and calculated the cross section and astrophysical S-factor for 12C(p, γ)13N* reaction using halo effective field theory without pion (hEFT¬π). The halo effective field theory is used to examine the halo nucleus bound state with a large S-wave scattering length. We calculated the radiative proton capture cross section and the astrophysical S-factor from the fields of the core and the valence proton at the Leading-Order (LO). We showed that there is a good agreement among the our results for cross section and astrophysical S-factor of the 12C(p, γ)13N* reaction and the experimental data. The astrophysical S-factor that has been estimated at the zero energy (Ecm=0) by using a theoretical calculation of the cross section for direct radiative capture and an extrapolation of this calculation obtained S(0) = 1.883 ×10-3 MeV-b.

  20. Representing Rate Equations for Enzyme-Catalyzed Reactions

    Science.gov (United States)

    Ault, Addison

    2011-01-01

    Rate equations for enzyme-catalyzed reactions are derived and presented in a way that makes it easier for the nonspecialist to see how the rate of an enzyme-catalyzed reaction depends upon kinetic constants and concentrations. This is done with distribution equations that show how the rate of the reaction depends upon the relative quantities of…

  1. Calculation of astrophysical S-factor in reaction ^{13}C(p,γ )^{14}N for first resonance levels

    Science.gov (United States)

    Moghadasi, A.; Sadeghi, H.; Pourimani, R.

    2018-01-01

    The ^{13}C(p,γ )^{14}N reaction is one of the important reactions in the CNO cycle, which is a key process in nucleosynthesis. We first calculated wave functions for the bound state of ^{14}N with Faddeev's method. In this method, the considered reaction components are ^{12}C+n+p. Then, by using direct capture cross section and Breit-Wigner formulae, the non-resonant and resonant cross sections were calculated, respectively. In the next step, we calculated the total S-factor and compared it with experimental data, which showed good agreement between them. Next, we extrapolated the S-factor for the transition to the ground state at zero energy and obtained S(0)=5.8 ± 0.7 (keV b) and then calculate reaction rate. These ones are in agreement with previous reported results.

  2. Astrophysical S factor of the 14N(p ,γ )15O reaction at 0.4-1.3 MeV

    Science.gov (United States)

    Wagner, L.; Akhmadaliev, S.; Anders, M.; Bemmerer, D.; Caciolli, A.; Gohl, St.; Grieger, M.; Junghans, A.; Marta, M.; Munnik, F.; Reinhardt, T. P.; Reinicke, S.; Röder, M.; Schmidt, K.; Schwengner, R.; Serfling, M.; Takács, M. P.; Szücs, T.; Vomiero, A.; Wagner, A.; Zuber, K.

    2018-01-01

    The 14N(p ,γ )15O reaction is the slowest reaction of the carbon-nitrogen cycle of hydrogen burning and thus determines its rate. The precise knowledge of its rate is required to correctly model hydrogen burning in asymptotic giant branch stars. In addition, it is a necessary ingredient for a possible solution of the solar abundance problem by using the solar 13N and 15O neutrino fluxes as probes of the carbon and nitrogen abundances in the solar core. After the downward revision of its cross section due to a much lower contribution by one particular transition, capture to the ground state in 15O, the evaluated total uncertainty is still 8%, in part due to an unsatisfactory knowledge of the excitation function over a wide energy range. The present work reports precise S factor data at twelve energies between 0.357 and 1.292 MeV for the strongest transition, capture to the 6.79-MeV excited state in 15O, and at ten energies between 0.479 and 1.202 MeV for the second strongest transition, capture to the ground state in 15O. An R -matrix fit is performed to estimate the impact of the new data on astrophysical energies. The recently suggested slight enhancement of the 6.79-MeV transition at low energy could not be confirmed. The present extrapolated zero-energy S factors are S6.79(0 ) =1.24 ±0.11 keV b and SGS(0 ) =0.19 ±0.05 keV b.

  3. Evaluation of the implementation of the R-matrix formalism with reference to the astrophysically important {sup 18}F(p,α){sup 15}O reaction

    Energy Technology Data Exchange (ETDEWEB)

    Mountford, D.J., E-mail: d.j.mountford86@gmail.com [SUPA, School of Physics and Astronomy, University of Edinburgh, EH9 3JZ (United Kingdom); Boer, R.J. de [Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Descouvemont, P. [Physique Nucléaire Théorique et Physique Mathématique, C.P. 229, Université Libre de Bruxelles (ULB), B 1050 Brussels (Belgium); Murphy, A. St. J. [SUPA, School of Physics and Astronomy, University of Edinburgh, EH9 3JZ (United Kingdom); Uberseder, E.; Wiescher, M. [Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556 (United States)

    2014-12-11

    Background. The R-Matrix formalism is a crucial tool in the study of nuclear astrophysics reactions, and many codes have been written to implement the relevant mathematics. One such code makes use of Visual Basic macros. A further open-source code, AZURE, written in the FORTRAN programming language is available from the JINA collaboration and a C++ version, AZURE2, has recently become available. Purpose The detailed mathematics and extensive programming required to implement broadly applicable R-Matrix codes make comparisons between different codes highly desirable in order to check for errors. This paper presents a comparison of the three codes based around data and recent results of the astrophysically important {sup 18}F(p,α){sup 15}O reaction. Methods Using the same analysis techniques as in the work of Mountford et al. parameters are extracted from the two JINA codes, and the resulting cross-sections are compared. This includes both refitting data with each code and making low-energy extrapolations. Results All extracted parameters are shown to be broadly consistent between the three codes and the resulting calculations are in good agreement barring a known low-energy problem in the original AZURE code. Conclusion The three codes are shown to be broadly consistent with each other and equally valid in the study of astrophysical reactions, although one must be careful when considering low lying, narrow resonances which can be problematic when integrating.

  4. Nuclear astrophysics and the Trojan Horse Method

    Energy Technology Data Exchange (ETDEWEB)

    Spitaleri, C. [University of Catania, Dipartimento di Fisica e Astronomia, Catania (Italy); Laboratori Nazionali del Sud - INFN, Catania (Italy); La Cognata, M.; Pizzone, R.G. [Laboratori Nazionali del Sud - INFN, Catania (Italy); Lamia, L. [University of Catania, Dipartimento di Fisica e Astronomia, Catania (Italy); Mukhamedzhanov, A.M. [Texas A and M University, Cyclotron Institute, College Station, TX (United States)

    2016-04-15

    In this review, we discuss the new recent results of the Trojan Horse Method that is used to determine reaction rates for nuclear processes in several astrophysical scenarios. The theory behind this technique is shortly presented. This is followed by an overview of some new experiments that have been carried out using this indirect approach. (orig.)

  5. Reaction rate of sup 2 sup 4 Mg(p,gamma) sup 2 sup 5 Al

    CERN Document Server

    Powell, D C; Champagne, A E; Grossmann, C A; Hale, S E; Hansper, V Y; McLean, L K

    1999-01-01

    The proton-capture reaction on sup 2 sup 4 Mg has been investigated in the bombarding energy range of E sub p =0.2-1.7 MeV. Resonance properties (strengths, branching ratios and lifetimes) of low-energy resonances have been measured. From the experimental results, accurate proton partial widths, gamma-ray partial widths and total widths (GAMMA sub p , GAMMA subgamma, and GAMMA) have been deduced. The present experimental information establishes the sup 2 sup 4 Mg+p reaction rates over the temperature range T=0.02-2.0 GK with statistical uncertainties of 5% to 21%. Our recommended reaction rates deviate from previous estimates by 18% to 45%. Based on our results, we can rule out the recent suggestion that the total width of the E sub R =223 keV resonance has a significant influence on the reaction rates. We also discuss several effects that might give rise to systematic uncertainties in the reaction rates. The astrophysical implications for hydrogen burning of sup 2 sup 4 Mg at low stellar temperatures are pre...

  6. In-cell reaction rate distributions and cell-average reaction rates in fast critical assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Brumbach, S.B.; Gasidlo, J.M.

    1985-08-01

    Measurements are described for determining average values of fission rates in /sup 235/U, /sup 238/U and /sup 239/Pu and capture rates in /sup 238/U for heterogeneous cells used to construct fast critical assemblies. The measurements are based on irradiations of foils of /sup 238/U, /sup 235/U and /sup 239/Pu with counting of fission and capture products using gamma-ray spectroscopy. Both plate and pin cells are considered. Procedures are described for inferring cell-average reaction rate values from a single foil location based on a cell using a quantity called a cell factor. Cell factors are determined from special measurements in which several foils are irradiated within a cell. Comparisons are presented between cell factors determined by measurements and by Monte Carlo calculations which lend credibility to the measurement procedures.

  7. Comparison of DSMC Reaction Models with QCT Reaction Rates for Nitrogen

    Science.gov (United States)

    2016-07-17

    include area code) N/A Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std. 239.18 Comparison of DSMC Reaction Models with QCT Reaction Rates ...controls vibration coupling A is adjusted to match thermal reaction rate Simplest to implement, not tied to any other model Distribution A: Approved for...General trend: reaction rate increases with v • TCE, QK: lack of vibrational favoring results in much lower slope as compared to the benchmark QCT • VFD: φ

  8. Re-examining the 26Mg(α ,α')26Mg reaction: Probing astrophysically important states in 26Mg

    Science.gov (United States)

    Adsley, P.; Brümmer, J. W.; Li, K. C. W.; Marín-Lámbarri, D. J.; Kheswa, N. Y.; Donaldson, L. M.; Neveling, R.; Papka, P.; Pellegri, L.; Pesudo, V.; Pool, L. C.; Smit, F. D.; van Zyl, J. J.

    2017-11-01

    Background: The 22Ne(α ,n )25Mg reaction is one of the neutron sources for the s process in massive stars. The properties of levels in 26Mg above the α -particle threshold control the strengths of the 22Ne(α ,n )25Mg and 22Ne(α ,γ )26Mg reactions. The strengths of these reactions as functions of temperature are one of the major uncertainties in the s process. Purpose: Information on the existence, spin, and parity of levels in 26Mg can assist in constraining the strengths of the 22Ne(α ,γ )26Mg and 22Ne(α ,n )25Mg reactions, and therefore in constraining s -process abundances. Methods: Inelastically scattered α particles from a 26Mg target were momentum-analyzed in the K600 magnetic spectrometer at iThemba LABS, South Africa. The differential cross sections of states were deduced from the focal-plane trajectory of the scattered α particles. Based on the differential cross sections, spin and parity assignments to states are made. Results: A newly assigned 0+ state was observed in addition to a number of other states, some of which can be associated with states observed in other experiments. Some of the deduced Jπ values of the states observed in the present study show discrepancies with those assigned in a similar experiment performed at RCNP Osaka. The reassignments and additions of the various states can strongly affect the reaction rate at low temperatures. Conclusion: The number, location, and assignment of levels in 26Mg that may contribute to the 22Ne+α reactions are not clear. Future experimental investigations of 26Mg must have an extremely good energy resolution to separate the contributions from different levels. Coincidence experiments of 26Mg provide a possible route for future investigations.

  9. Thermonuclear 19F(p, {{\\boldsymbol{\\alpha }}}_{0})16O reaction rate

    Science.gov (United States)

    He, Jian-Jun; Lombardo, Ivano; Dell’Aquila, Daniele; Xu, Yi; Zhang, Li-Yong; Liu, Wei-Ping

    2018-01-01

    The thermonuclear 19F(p, {{{α }}}0)16O reaction rate in the temperature region 0.007–10 GK has been derived by re-evaluating the available experimental data, together with the low-energy theoretical R-matrix extrapolations. Our new rate deviates by up to about 30% compared to the previous results, although all rates are consistent within the uncertainties. At very low temperature (e.g. 0.01 GK) our reaction rate is about 20% lower than the most recently published rate, because of a difference in the low energy extrapolated S-factor and a more accurate estimate of the reduced mass used in the calculation of the reaction rate. At temperatures above ∼1 GK, our rate is lower, for instance, by about 20% around 1.75 GK, because we have re-evaluated the previous data (Isoya et al., Nucl. Phys. 7, 116 (1958)) in a meticulous way. The present interpretation is supported by the direct experimental data. The uncertainties of the present evaluated rate are estimated to be about 20% in the temperature region below 0.2 GK, and are mainly caused by the lack of low-energy experimental data and the large uncertainties in the existing data. Asymptotic giant branch (AGB) stars evolve at temperatures below 0.2 GK, where the 19F(p, {{α }})16O reaction may play a very important role. However, the current accuracy of the reaction rate is insufficient to help to describe, in a careful way, the fluorine over-abundances observed in AGB stars. Precise cross section (or S factor) data in the low energy region are therefore needed for astrophysical nucleosynthesis studies. Supported by National Natural Science Foundation of China (11490562, 11490560, 11675229) and National Key Research and Development Program of China (2016YFA0400503)

  10. Astrophysical S-factor of T(4He, γ)7Li reaction at E cm = 15.7 keV

    Science.gov (United States)

    Bystritsky, V. M.; Dudkin, G. N.; Emets, E. G.; Filipowicz, M.; Krylov, A. R.; Nechaev, B. A.; Nurkin, A.; Padalko, V. N.; Philippov, A. V.; Sadovsky, A. B.

    2017-07-01

    The astrophysical S-factor of the reaction T(4He, γ)7Li is measured for the first time at the center of mass energy E cm = 15.7 keV, lower than the energy range of the Standard Big Bang Nucleosynthesis (SBBN) model. The experiment is performed on a Hall pulsed accelerator (TPU, Tomsk). An acceleration pulse length of 10 μs allows one to suppress the background of cosmic radiation and the ambient medium by five orders of magnitude. A beam intensity of 5 × 1014 4He+ ions per pulse allows one to measure an extremely low reaction yield. The yield of γ-quanta with the energies E γ 0 = 2483.7 keV and E γ 1 = 2006.1 keV is registered by NaI(Tl) detectors with the efficiency ɛ = 0.331 ± 0.026. A method for direct measurement of the background from the chain of reactions T(4He, 4He)T→T(T, 2 n)X→( n, γ) and/or ( n, n'γ) which ends by neutron activation of materials surrounding the target is proposed and implemented in this study. The value of the astrophysical S-factor of the reaction T(4He, γ)7Li S αt ( E cm = 15.7 keV) = 0.091 ± 0.032 keV b provides the choice from the set of experimental data for the astrophysical S αt -factor in favor of experimental data [4] with S αt ( E cm = 0) = 0.1067 ± 0.0064 keV b.

  11. Rate coefficients for hydrogen abstraction reaction of pinonaldehyde ...

    Indian Academy of Sciences (India)

    The H abstraction reaction from the –CHO group was found to be the most dominant reaction channelamong all the possible reaction pathways and its corresponding rate coefficient at 300 K is kEckart's unsymmetrical= 3.86 ×10-10 cm3 molecule-1 s-1. Whereas the channel with immediate lower activation energy is the ...

  12. A review of reaction rates in high temperature air

    Science.gov (United States)

    Park, Chul

    1989-01-01

    The existing experimental data on the rate coefficients for the chemical reactions in nonequilibrium high temperature air are reviewed and collated, and a selected set of such values is recommended for use in hypersonic flow calculations. For the reactions of neutral species, the recommended values are chosen from the experimental data that existed mostly prior to 1970, and are slightly different from those used previously. For the reactions involving ions, the recommended rate coefficients are newly chosen from the experimental data obtained more recently. The reacting environment is assumed to lack thermal equilibrium, and the rate coefficients are expressed as a function of the controlling temperature, incorporating the recent multitemperature reaction concept.

  13. Enzymatic spectrophotometric reaction rate determination of aspartame

    Directory of Open Access Journals (Sweden)

    Trifković Kata T.

    2015-01-01

    Full Text Available Aspartame is an artificial sweetener of low caloric value (approximately 200 times sweeter than sucrose. Aspartame is currently permitted for use in food and beverage production in more than 90 countries. The application of aspartame in food products requires development of rapid, inexpensive and accurate method for its determination. The new assay for determination of aspartame was based on set of reactions that are catalyzed by three different enzymes: α-chymotrypsin, alcohol oxidase and horseradish peroxidase. Optimization of the proposed method was carried out for: (i α-chymotrypsin activity; (ii time allowed for α-chymotrypsin action, (iii temperature. Evaluation of the developed method was done by determining aspartame content in “diet” drinks, as well as in artificial sweetener pills. [Projekat Ministarstva nauke Republike Srbije, br. III46010

  14. Raman Spectral Determination of Chemical Reaction Rate Characteristics

    Science.gov (United States)

    Balakhnina, I. A.; Brandt, N. N.; Mankova, A. A.; Chikishev, A. Yu.; Shpachenko, I. G.

    2017-09-01

    The feasibility of using Raman spectroscopy to determine chemical reaction rates and activation energies has been demonstrated for the saponification of ethyl acetate. The temperature dependence of the reaction rate was found in the range from 15 to 45°C.

  15. Inferring differences in the distribution of reaction rates across conditions

    NARCIS (Netherlands)

    Hendrickx, D.M.; Hoefsloot, H.C.J.; Hendriks, M.M.W.B.; Vis, D.J.; Canelas, A.B.; Teusink, B.; Smilde, A.K.

    2012-01-01

    Elucidating changes in the distribution of reaction rates in metabolic pathways under different conditions is a central challenge in systems biology. Here we present a method for inferring regulation mechanisms responsible for changes in the distribution of reaction rates across conditions from

  16. Estimating the Backup Reaction Wheel Orientation Using Reaction Wheel Spin Rates Flight Telemetry from a Spacecraft

    Science.gov (United States)

    Rizvi, Farheen

    2013-01-01

    A report describes a model that estimates the orientation of the backup reaction wheel using the reaction wheel spin rates telemetry from a spacecraft. Attitude control via the reaction wheel assembly (RWA) onboard a spacecraft uses three reaction wheels (one wheel per axis) and a backup to accommodate any wheel degradation throughout the course of the mission. The spacecraft dynamics prediction depends upon the correct knowledge of the reaction wheel orientations. Thus, it is vital to determine the actual orientation of the reaction wheels such that the correct spacecraft dynamics can be predicted. The conservation of angular momentum is used to estimate the orientation of the backup reaction wheel from the prime and backup reaction wheel spin rates data. The method is applied in estimating the orientation of the backup wheel onboard the Cassini spacecraft. The flight telemetry from the March 2011 prime and backup RWA swap activity on Cassini is used to obtain the best estimate for the backup reaction wheel orientation.

  17. Rate Coefficient Determination in Charge Transfer Reactions

    OpenAIRE

    Nathalie Vaeck; Michèle Desouter-Lecomte; Ezinvi Baloïtcha; Marie-Christine Bacchus-Montabonel

    2002-01-01

    Abstract: The development of experimental ion-trap techniques provides the opportunity to compare directly theoretical rate coefficients to experimental data in the low-temperature regime. In the present work, we consider the ion-atom collisional systems, N2+, O2+, Si3+ and Si4+ on a He target, in order to examine the present status of the agreement between theory and experiment.

  18. Rate Coefficient Determination in Charge Transfer Reactions

    Directory of Open Access Journals (Sweden)

    Nathalie Vaeck

    2002-03-01

    Full Text Available Abstract: The development of experimental ion-trap techniques provides the opportunity to compare directly theoretical rate coefficients to experimental data in the low-temperature regime. In the present work, we consider the ion-atom collisional systems, N2+, O2+, Si3+ and Si4+ on a He target, in order to examine the present status of the agreement between theory and experiment.

  19. Essential astrophysics

    CERN Document Server

    Lang, Kenneth R

    2013-01-01

    Essential Astrophysics is a book to learn or teach from, as well as a fundamental reference volume for anyone interested in astronomy and astrophysics. It presents astrophysics from basic principles without requiring any previous study of astronomy or astrophysics. It serves as a comprehensive introductory text, which takes the student through the field of astrophysics in lecture-sized chapters of basic physical principles applied to the cosmos. This one-semester overview will be enjoyed by undergraduate students with an interest in the physical sciences, such as astronomy, chemistry, engineering or physics, as well as by any curious student interested in learning about our celestial science. The mathematics required for understanding the text is on the level of simple algebra, for that is all that is needed to describe the fundamental principles. The text is of sufficient breadth and depth to prepare the interested student for more advanced specialized courses in the future. Astronomical examples are provide...

  20. High-precision (p,t) reactions to determine reaction rates of explosive stellar processes

    NARCIS (Netherlands)

    Matić, Andrija

    2007-01-01

    The aim of my study was to investigate the nuclear structure of 22Mg and 26Si. These two nuclei play a significant role in stellar reaction processes at high temperatures. On base of the obtained nuclear structure we calculated the stellar reaction rates for the following reactions: 18Ne(α,p)21Na,

  1. Analytical Results Connecting Stellar Structure Parameters and Extended Reaction Rates

    Directory of Open Access Journals (Sweden)

    Hans J. Haubold

    2014-01-01

    Full Text Available Possible modification in the velocity distribution in the nonresonant reaction rates leads to an extended reaction rate probability integral. The closed form representation for these thermonuclear functions is used to obtain the stellar luminosity and neutrino emission rates. The composite parameter that determines the standard nuclear reaction rate through the Maxwell-Boltzmann energy distribution is extended to * by the extended reaction rates through a more general distribution than the Maxwell-Boltzmann distribution. The new distribution is obtained by the pathway model introduced by Mathai (2005. Simple analytic models considered by various authors are utilized for evaluating stellar luminosity and neutrino emission rates and are obtained in generalized special functions such as Meijer's G-function and Fox's H-function. The standard and extended nonresonant thermonuclear functions are compared by plotting them. Behaviour of the new energy distribution, which is more general than the Maxwell-Boltzmann, is also studied.

  2. The local and observed photochemical reaction rates revisited.

    Science.gov (United States)

    Alfano, Orlando M; Irazoqui, Horacio A; Cassano, Alberto E

    2009-07-01

    In a broad sense, photochemical reactions proceed through pathways involving several reaction steps. The initiation step is the absorption of energy both by the reactant or sensitizer molecules and in some cases, by the catalyst, leading to intermediate products that ultimately give rise to stable end products. Preferably, the reaction rate expression is derived from a proposed mechanism together with sound simplifying assumptions; otherwise, it may be adopted on an empirical basis. Under a kinetic control regime, the rate expression thus obtained depends on the local rate of photon absorption according to a power law whose exponent very often ranges from one half to unity. The kinetic expression should be valid at every point of the reactor volume. However, due to radiation attenuation in an absorbing and/or scattering medium, the value of the photon absorption rate is always a function of the spatial position. Therefore, the overall photochemical reaction rate will not be uniform throughout the entire reaction zone, and the distinction between local and volume average photochemical reaction rates becomes mandatory. Experimental values of reaction rates obtained from concentration measurements performed in well-mixed reaction cells are, necessarily, average values. Consequently, for validation purposes, experimental results from these cells must be compared with volume averages of the mechanistically or empirically derived local reaction rate expressions. In this work it is shown that unless the rate is first order with respect to the photon absorption rate or the attenuation in the absorbing and/or scattering medium is kept very low, when the averaging operation is not performed, significant errors may be expected.

  3. APUAMA: a software tool for reaction rate calculations.

    Science.gov (United States)

    Euclides, Henrique O; P Barreto, Patricia R

    2017-06-01

    APUAMA is a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius-Kooij form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form. The word APUAMA means "fast" in Tupi-Guarani Brazilian language, then the code calculates the reaction rate on a simple and intuitive graphic interface, the form fast and practical. As program output, there are several ASCII files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius-Kooij coefficient, and also, the option to the User save all graphics in BMP format.

  4. Rate constant for reaction of atomic hydrogen with germane

    Science.gov (United States)

    Nava, David F.; Payne, Walter A.; Marston, George; Stief, Louis J.

    1990-01-01

    Due to the interest in the chemistry of germane in the atmospheres of Jupiter and Saturn, and because previously reported kinetic reaction rate studies at 298 K gave results differing by a factor of 200, laboratory measurements were performed to determine the reaction rate constant for H + GeH4. Results of the study at 298 K, obtained via the direct technique of flash photolysis-resonance fluorescence, yield the reaction rate constant, k = (4.08 + or - 0.22) x 10(exp -12) cu cm/s.

  5. Theory of Crowding Effects on Bimolecular Reaction Rates.

    Science.gov (United States)

    Berezhkovskii, Alexander M; Szabo, Attila

    2016-07-07

    An analytical expression for the rate constant of a diffusion-influenced bimolecular reaction in a crowded environment is derived in the framework of a microscopic model that accounts for: (1) the slowdown of diffusion due to crowding and the dependence of the diffusivity on the distance between the reactants, (2) a crowding-induced attractive short-range potential of mean force, and (3) nonspecific reversible binding to the crowders. This expression spans the range from reaction to diffusion control. Crowding can increase the reaction-controlled rate by inducing an effective attraction between reactants but decrease the diffusion-controlled rate by reducing their relative diffusivity.

  6. On the Initial Rate of Fluid-Solid Reactions

    Science.gov (United States)

    Sohn, Hong Yong; Fan, De-Qiu

    2017-06-01

    It is argued in this paper that the initial rate should not be used for the measurement or analysis the kinetics of a fluid-solid reaction, especially for a reaction in which the effect of pore diffusion starts appearing even moderately as the reaction proceeds. Even in the absence of external mass transfer effects, it is shown in this work by rigorous mathematical analysis that the range of conditions where the initial rate represents the intrinsic kinetics is very narrow. For an initially non-porous solid in the absence of external mass transfer effects, the very initial rate should mathematically be the intrinsic rate even when pore diffusion becomes important as the reaction proceeds. However, even in this case, the range of conditions for this statement is very limited. For the reaction of an initially porous solid, the rate at time zero is already affected by pore diffusion unless its effect is negligible over the entire range of conversion. Furthermore, the initial reaction rates of porous solids reacting under large values of k/ D e ratio (chemical reactivity is much greater than the capacity for pore diffusion) have an apparent rate constant of √ {k \\cdot D_{{e}} } and thus pore diffusion alone does not control the initial rate no matter how large the effect of pore diffusion is overall.

  7. Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure.

    Science.gov (United States)

    Kim, Hyojoon; Kapral, Raymond

    2005-11-15

    Time correlation function expressions for quantum reaction-rate coefficients are computed in a quantum-classical limit. This form for the correlation function retains the full quantum equilibrium structure of the system in the spectral density function but approximates the time evolution of the operator by quantum-classical Liouville dynamics. Approximate analytical expressions for the spectral density function, which incorporate quantum effects in the many-body environment and reaction coordinate, are derived. The results of numerical simulations of the reaction rate are presented for a reaction model in which a two-level system is coupled to a bistable oscillator which is, in turn, coupled to a bath of harmonic oscillators. The nonadiabatic quantum-classical dynamics is simulated in terms of an ensemble of surface-hopping trajectories and the effects of the quantum equilibrium structure on the reaction rate are discussed.

  8. THE REACTION {sup 8}Li(n,γ){sup 9}Li AT ASTROPHYSICAL ENERGIES AND ITS ROLE IN PRIMORDIAL NUCLEOSYNTHESIS

    Energy Technology Data Exchange (ETDEWEB)

    Dubovichenko, S. B.; Dzhazairov-Kakhramanov, A. V., E-mail: dubovichenko@mail.ru, E-mail: albert-j@yandex.ru [V. G. Fessenkov Astrophysical Institute “NCSRT” NSA RK, 050020, Observatory 23, Kamenskoe plato, Almaty (Kazakhstan)

    2016-03-01

    The possibility of describing available experimental data for the total cross sections of neutron radiative capture on {sup 8}Li at thermal and astrophysical energies was considered within the framework of the modified potential cluster model with the state classification of nuclear particles according to the Young tableaux. Our approach allows one to transmit available data in the energy range 0.1–1.0 MeV quite well, and predicts the behavior of the total cross sections at super-low energies, down to 25.3 × 10{sup −9} MeV.

  9. The Effect of Screening Factors and Thermonuclear Reaction Rates ...

    Indian Academy of Sciences (India)

    In understanding the nucleosynthesis of the elements in stars, one of the most important quantities is the reaction rate and it must be evaluated in terms of the stellar temperature , and its determination involves the knowledge of the excitation function () of the specific nuclear reaction leading to the final nucleus. In this ...

  10. Nuclear astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Haxton, W.C.

    1992-01-01

    The problem of core-collapse supernovae is used to illustrate the many connections between nuclear astrophysics and the problems nuclear physicists study in terrestrial laboratories. Efforts to better understand the collapse and mantle ejection are also motivated by a variety of interdisciplinary issues in nuclear, particle, and astrophysics, including galactic chemical evolution, neutrino masses and mixing, and stellar cooling by the emission of new particles. The current status of theory and observations is summarized.

  11. Nuclear astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Haxton, W.C.

    1992-12-31

    The problem of core-collapse supernovae is used to illustrate the many connections between nuclear astrophysics and the problems nuclear physicists study in terrestrial laboratories. Efforts to better understand the collapse and mantle ejection are also motivated by a variety of interdisciplinary issues in nuclear, particle, and astrophysics, including galactic chemical evolution, neutrino masses and mixing, and stellar cooling by the emission of new particles. The current status of theory and observations is summarized.

  12. Relativistic astrophysics

    CERN Document Server

    Demianski, Marek

    2013-01-01

    Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity

  13. Applications of the Trojan Horse method in nuclear astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Spitaleri, Claudio, E-mail: spitaleri@lns.infn.it [Dipartimento di Fisica e Astronomia, Università di Catania, Catania, Italy and Laboratori Nazionali del Sud-INFN, Catania (Italy)

    2015-02-24

    The study of the energy production in stars and related nucleosyntesis processes requires increasingly precise knowledge of the nuclear reaction cross section and reaction rates at interaction energy. In order to overcome the experimental difficulties, arising from small cross-sections involved in charge particle induced reactions at astrophysical energies, and from the presence of electron screening, it was necessary to introduce indirect methods. Trough these methods it is possible to measure cross sections at very small energies and retrieve information on electron screening effect when ultra-low energy direct measurements are available. The Trojan Horse Method (THM) represents the indirect technique to determine the bare nucleus astrophysical S-factor for reactions between charged particles at astrophysical energies. The basic theory of the THM is discussed in the case of non-resonant.

  14. Non-resonant triple alpha reaction rate at low temperature

    Energy Technology Data Exchange (ETDEWEB)

    Itoh, T.; Tamii, A.; Aoi, N.; Fujita, H.; Hashimoto, T.; Miki, K.; Ogata, K. [Research Center for Nuclear Physics, Osaka University, Ibaraki, Osaka 567-0047 (Japan); Carter, J.; Donaldson, L.; Sideras-Haddad, E. [Schools of Physics, University of Witwatersrand, Johannesburg 2050 (South Africa); Furuno, T.; Kawabata, T. [Departments of Physics, Kyoto University, Sakyo, Kyoto, 606-8502 (Japan); Kamimura, M. [RIKEN Nishina Center, Wako, Saitama, 351-0198 (Japan); Nemulodi, F.; Neveling, R.; Smit, F. D.; Swarts, C. [iThemba Laboratory for Accelerator Based Sciences Somerset, West, 7129 (South Africa)

    2014-05-02

    Our experimental goal is to study the non-resonant triple alpha reaction rate at low temperture (T < 10{sup 8} K). The {sup 13}C(p,d) reaction at 66 MeV has been used to probe the alpha-unbound continuum state in {sup 12}C just below the 2{sup nd} 0{sup +} state at 7.65 MeV. The transition strength to the continuum state is predicted to be sensitive to the non-resonant triple alpha reaction rate. The experiment has been performed at iThemba LABS. We report the present status of the experiment.

  15. Analysis of reaction schemes using maximum rates of constituent steps.

    Science.gov (United States)

    Motagamwala, Ali Hussain; Dumesic, James A

    2016-05-24

    We show that the steady-state kinetics of a chemical reaction can be analyzed analytically in terms of proposed reaction schemes composed of series of steps with stoichiometric numbers equal to unity by calculating the maximum rates of the constituent steps, rmax,i, assuming that all of the remaining steps are quasi-equilibrated. Analytical expressions can be derived in terms of rmax,i to calculate degrees of rate control for each step to determine the extent to which each step controls the rate of the overall stoichiometric reaction. The values of rmax,i can be used to predict the rate of the overall stoichiometric reaction, making it possible to estimate the observed reaction kinetics. This approach can be used for catalytic reactions to identify transition states and adsorbed species that are important in controlling catalyst performance, such that detailed calculations using electronic structure calculations (e.g., density functional theory) can be carried out for these species, whereas more approximate methods (e.g., scaling relations) are used for the remaining species. This approach to assess the feasibility of proposed reaction schemes is exact for reaction schemes where the stoichiometric coefficients of the constituent steps are equal to unity and the most abundant adsorbed species are in quasi-equilibrium with the gas phase and can be used in an approximate manner to probe the performance of more general reaction schemes, followed by more detailed analyses using full microkinetic models to determine the surface coverages by adsorbed species and the degrees of rate control of the elementary steps.

  16. Reaction-rate theory with account of the crystal anharmonicity.

    Science.gov (United States)

    Dubinko, V I; Selyshchev, P A; Archilla, J F R

    2011-04-01

    Reaction rate theory in solids is modified taking into account intrinsic localized modes or discrete breathers (DBs) that can appear in crystals with sufficient anharmonicity, resulting in violation of Arrhenius' law. Large-amplitude oscillations of atoms about their equilibrium positions in the lattice cause local potentials of alternating sign, which are described in terms of time-periodic modulations of the potential barriers for chemical reactions taking place in the vicinity of DBs. The reaction rate averaged over large macroscopic volumes and times including many DBs is increased by a factor that depends on the DB statistics. The breather statistics in thermal equilibrium and in thermal spikes in solids under irradiation with swift particles is considered, and the corresponding reaction rate amplification factors are derived. ©2011 American Physical Society

  17. Astrophysical S factor for the radiative-capture reaction p{sup 6}Li {yields} {sup 7}Be{gamma}

    Energy Technology Data Exchange (ETDEWEB)

    Dubovichenko, S. B., E-mail: sergey@dubovichenko.ru [National Space Agency of the Republic of Kazakhstan, Fessenkov Astrophysical Institute, National Center of Space Research and Technology (Kazakhstan); Burtebaev, N., E-mail: burteb@inp.kz; Zazulin, D. M.; Kerimkulov, Zh. K. [National Nuclear Center of Republic of Kazakhstan, Institute of Nuclear Physics (Kazakhstan); Amar, A. S. A. [Al-Farabi Kazakh National University (Kazakhstan)

    2011-07-15

    A new measurement of differential cross sections for elastic p{sup 6}Li scattering in the energy range 0.35-1.2 MeV was performed. A partial-wave analysis of the data obtained in this way was carried out, and potentials simulating the p{sup 6}Li interaction were constructed. Various experiments devoted to studying elastic p{sup 6}Li scattering over the broad energy range of 0.5-50 MeV were analyzed on the basis of the optical model. By using the potentials obtained from the partial-wave analysis, the possibility of describing the astrophysical S factor for radiative proton capture on {sup 6}Li at low energies was considered within the potential cluster model involving forbidden states.

  18. Extension of a Kinetic-Theory Approach for Computing Chemical-Reaction Rates to Reactions with Charged Particles

    Science.gov (United States)

    Liechty, Derek S.; Lewis, Mark J.

    2010-01-01

    Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction rate information) are extended to include reactions involving charged particles and electronic energy levels. The proposed extensions include ionization reactions, exothermic associative ionization reactions, endothermic and exothermic charge exchange reactions, and other exchange reactions involving ionized species. The extensions are shown to agree favorably with the measured Arrhenius rates for near-equilibrium conditions.

  19. Nonlinear dynamical effects on reaction rates in thermally fluctuating environments.

    Science.gov (United States)

    Kawai, Shinnosuke; Komatsuzaki, Tamiki

    2010-07-21

    A framework to calculate the rate constants of condensed phase chemical reactions of manybody systems is presented without relying on the concept of transition state. The theory is based on a framework we developed recently adopting a multidimensional underdamped Langevin equation in the region of a rank-one saddle. The theory provides a reaction coordinate expressed as an analytical nonlinear functional of the position coordinates and velocities of the system (solute), the friction constants, and the random force of the environment (solvent). Up to moderately high temperature, the sign of the reaction coordinate can determine the final destination of the reaction in a thermally fluctuating media, irrespective of what values the other (nonreactive) coordinates may take. In this paper, it is shown that the reaction probability is analytically derived as the probability of the reaction coordinate being positive, and that the integration with the Boltzmann distribution of the initial conditions leads to the exact reaction rate constant when the local equilibrium holds and the quantum effect is negligible. Because of analytical nature of the theory taking into account all nonlinear effects and their combination with fluctuation and dissipation, the theory naturally provides us with the firm mathematical foundation of the origin of the reactivity of the reaction in a fluctuating media.

  20. Direct capture contribution to the sup 1 sup 1 C(p,gamma) sup 1 sup 2 N reaction at astrophysical energies

    CERN Document Server

    Timofeyuk, N K

    2003-01-01

    The contribution of the direct mechanism to the sup 1 sup 1 C(p,gamma) sup 1 sup 2 N capture reaction at astrophysically relevant energies is calculated using the overlap integral and the p- sup 1 sup 1 C local effective potential obtained within a microscopic approach. This approach is based on the solution of the inhomogeneous differential equation with the source term calculated within the translation-invariant 0 Planck constant omega shell model. The calculations resulted in a zero-energy astrophysical S-factor S(0) equal to 0.149 keV b. This value was obtained with the two-body effective NN potential, which gives the asymptotic normalization coefficient (ANC) for mirror nucleus sup 1 sup 2 B close to the available experimental value. A separate estimation of S(0) based on the ratio of mirror ANCs gave S(0)=0.111 sup + sup 0 sup . sup 0 sup 2 sup 5 sub - sub 0 sub . sub 0 sub 2 sub 0 keV b. This value is about three times larger than the one obtained from the Coulomb breakup of sup 1 sup 2 N.

  1. Microscopic Observation of Solid-Liquid Reaction: A Novel Laboratory Approach to Teaching Rate of Reaction

    Directory of Open Access Journals (Sweden)

    Agus Setiabudi

    2017-04-01

    Full Text Available The importance of observation in science and science education has triggered this laboratory development study that investigated the value of an observation kit as a new approach to teaching rate of reaction in general chemistry class. The kit consists of a digital microscope, a “chemical reactor”, and a tailor-made computer application and was used to video-record a solid-liquid reaction and to produce a series of two dimensional solid images that indicate the extent of reaction. The two dimensional image areas were calculated by the computer application and using the assumption that the image area was directly proportional to the mass of the solid, a plot of solid mass versus time could be obtained. These steps have been tested in several solid-liquid reaction systems, with the reaction of solid magnesium oxide with nitric acid solution resulting in the best images which were transferable to rate of reaction data, i.e. a plot of solid MgO mass as a function of time. The plot can be used to explain rate of reaction concepts including average, instantaneous, and initial rate. Furthermore, the effect of concentration on reaction rate could also be explained. This study showed that the observation kit and the generated data set have the advantage of allowing students to clearly and repeatedly visualise a solid-liquid reaction and relate this with the concept of rates of reactions. The observation kit also allows teachers and students to extend its application into inquiry based experiments.

  2. Collective plasma corrections to thermonuclear reactions rates in dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Tsytovich, V.N. [General Physics Institute, Moscow (Russian Federation)

    2002-01-01

    General kinetic equations for nuclear reaction in dense plasmas are obtained. They take into account the first order collective plasma effects. Together with previously known corrections proportional to Z{sub i}Z{sub j}, the product of the charges Z{sub i} and Z{sub j} of two interacting nuclei, it is shown that there exist corrections proportional to the squares Z{sub i}{sup 2} and Z{sub j}{sup 2} of the charges. It is shown that the Salpeter's [1] correction due to the plasma screening of the interaction potential is at least r/d smaller (r is the nuclei size and d is Debye screening length) than previously thought and is zero in the approximation when the terms of the order r/d are neglected. But the correlation effects in the first approximation in the parameter 1/N{sub d} (where N{sub d} is the number of particle in the Debye sphere) give corrections which often coincide with the first order Salpeter's corrections (found by expansion in another small parameter, the ratio of thermal energy to Gamov's energy). The correlation corrections are {proportional_to} Z{sub i}Z{sub j}, have a different physical meaning than the corrections [1], can have a different sign and are present for reactions where the Salpeter's corrections are zero. Previously in astrophysical applications it was widely used the interpolation formulas between weak and strong Salpeter's screening corrections. Since the correlation correction take place the previously known Salpeter's corrections and the strong correlation corrections is difficult to describe analytically, the interpolation formulas between the weak and strong correlations cannot be yet found. A new type of corrections are found here which are proportional to the square of the charges. They are due to collective change in electrostatic self-energy of the plasma system during the nuclear reactions. The latter corrections are found by taking into account the changes of plasma particle fluctuations by

  3. Measurement of reaction rates for different neutron induced reactions in27Al.

    Science.gov (United States)

    Schulc, Martin; Baroň, Petr; Novák, Evžen; Jánský, Bohumil; Harutyunyan, Davit

    2016-12-01

    The presented paper aims to compare various measured neutron induced reaction rates in Aluminium with computed ones in different nuclear data libraries. A 252 Cf neutron source with emission rate of 9.53E8 n/s was used. Reactions involved in the study were 27 Al(n,g), 27 Al (n,p) and 27 Al (n,α). Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. State Space Path Integrals for Electronically Nonadiabatic Reaction Rates

    CERN Document Server

    Duke, Jessica Ryan

    2016-01-01

    We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous Cartesian nuclear variables to obtain a transition state theory (TST) estimate to the rate. A dynamic recrossing correction to the TST rate is then obtained from real-time dynamics simulations using mean field ring polymer molecular dynamics. We employ two different reaction coordinates in our simulations and show that, despite the use of mean field dynamics, the use of an accurate dividing surface to compute TST rates allows us to achieve remarkable agreement with Fermi's golden rule rates for nonadiabatic ET in the normal regime of Marcus theory. Further, we show that using a reaction coordinate based on electronic state populations allows us to capture the turnover in rates for ET in the Marcus inverted regime.

  5. Astrophysical Concepts

    CERN Document Server

    Harwit, Martin

    2006-01-01

    This classic text, aimed at senior undergraduates and beginning graduate students in physics and astronomy, presents a wide range of astrophysical concepts in sufficient depth to give the reader a quantitative understanding of the subject. Emphasizing physical concepts, the book outlines cosmic events but does not portray them in detail: it provides a series of astrophysical sketches. For this fourth edition, nearly every part of the text has been reconsidered and rewritten, new sections have been added to cover recent developments, and others have been extensively revised and brought up to date. The book begins with an outline of the scope of modern astrophysics and enumerates some of the outstanding problems faced in the field today. The basic physics needed to tackle these questions are developed in the next few chapters using specific astronomical processes as examples. The second half of the book enlarges on these topics and shows how we can obtain quantitative insight into the structure and evolution of...

  6. Effects of Surfactants on the Rate of Chemical Reactions

    Directory of Open Access Journals (Sweden)

    B. Samiey

    2014-01-01

    Full Text Available Surfactants are self-assembled compounds that depend on their structure and electric charge can interact as monomer or micelle with other compounds (substrates. These interactions which may catalyze or inhibit the reaction rates are studied with pseudophase, cooperativity, and stoichiometric (classical models. In this review, we discuss applying these models to study surfactant-substrate interactions and their effects on Diels-Alder, redox, photochemical, decomposition, enzymatic, isomerization, ligand exchange, radical, and nucleophilic reactions.

  7. Plasma astrophysics

    CERN Document Server

    Kaplan, S A; ter Haar, D

    2013-01-01

    Plasma Astrophysics is a translation from the Russian language; the topics discussed are based on lectures given by V.N. Tsytovich at several universities. The book describes the physics of the various phenomena and their mathematical formulation connected with plasma astrophysics. This book also explains the theory of the interaction of fast particles plasma, their radiation activities, as well as the plasma behavior when exposed to a very strong magnetic field. The text describes the nature of collective plasma processes and of plasma turbulence. One author explains the method of elementary

  8. Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 1. Aminolysis, Hydrolysis, and Polymerization in H 2CO/NH 3/H 2O Ices

    Science.gov (United States)

    Woon, David E.

    1999-12-01

    Laboratory studies of astrophysical ices by W. A. Schutte, L. J. Allamandola, and S. A. Sandford (1993, Science259, 1143-1145; 1993, Icarus104, 118-137) indicate that ices containing formaldehyde (H 2CO) and at least a trace of ammonia (NH 3) will undergo reactions as the samples are heated from 10 K with no additional irradiation. A residue composed of higher-boiling-point organic species persists to 190 K and beyond. Spectral changes indicate that reactions begin to occur as low as 40 K. The present study employed theoretical electronic structure methods to investigate possible microscopic mechanisms that would account for various aspects of the experimental phenomena. Reaction components were characterized in clusters composed of reactants with up to two explicit catalytically active waters present and then embedded in a continuum polarization field to incorporate the bulk solvation effects of ice. Direct dimerization and trimerization of H 2CO were first considered, but no process was found that could account for the low-temperature reactivity observed in the laboratory. Two ice-bound aminolysis reactions were then identified that are predicted to possess barriers low enough to be viable at 40 K: H 2CO-NH 3 → NH 2CH 2OH and (H 2CO) 2-NH 3 → NH 2CH 2OCH 2OH. The latter yields an amide-terminated polyoxymethylene polymer. Analogous hydrolysis reactions are enhanced in ice, but not sufficiently to occur at cold temperatures on their own, which is consistent with the experimental observation that NH 3 is a critical component and water alone is insufficient to catalyze H 2CO reactions.

  9. Development of a Monte Carlo code for the data analysis of the {sup 18}F(p,α){sup 15}O reaction at astrophysical energies

    Energy Technology Data Exchange (ETDEWEB)

    Caruso, A.; Cherubini, S.; Spitaleri, C.; La Cognata, M.; Lamia, L.; Rapisarda, G.; Romano, S.; Sergi, ML. [Dipartimento di Fisica e Astronomia, Catania, Italy and INFN-Laboratori Nazionali del Sud, Catania (Italy); Crucillà, V. [INFN-Laboratori Nazionali del Sud, Catania (Italy); Gulino, M. [Universitá di Enna KORE, Enna, Italy and INFN-Laboratori Nazionali del Sud, Catania (Italy); Kubono, S. [Riken, Wako, Tokyo, Japan and Center for Nuclear Study, The University of Tokyo (Japan); Yamaguchi, H.; Hayakawa, S.; Wakabayashi, Y. [Center for Nuclear Study, The University of Tokyo (Japan); Iwasa, N. [Department of Physics, Tohoku University, Sendai (Japan); Kato, S. [Department of Physics, Yamagata University, Yamagata (Japan); Komatsubara, T. [Rare Isotope Science Project, Institute for Basic Science, Yuseong-daero, Yuseong-gu, Daejeon 305-811 (Korea, Republic of); Teranishi, T. [Department of Physics, Kyushu University, Fukuoka (Japan); Coc, A. [Centre de Spectrométrie Nucléaire et de Spectrométrie de Masse, Orsay (France); Hammache, F. [Institut de Physique Nucléaire, IN2P3, Orsay (France); and others

    2015-02-24

    Novae are astrophysical events (violent explosion) occurring in close binary systems consisting of a white dwarf and a main-sequence star or a star in a more advanced stage of evolution. They are called 'narrow systems' because the two components interact with each other: there is a process of mass exchange with resulting in the transfer of matter from the companion star to the white dwarf, leading to the formation of this last of the so-called accretion disk, rich mainly of hydrogen. Over time, more and more material accumulates until the pressure and the temperature reached are sufficient to trigger nuclear fusion reactions, rapidly converting a large part of the hydrogen into heavier elements. The products of 'hot hydrogen burning' are then placed in the interstellar medium as a result of violent explosions. Studies on the element abundances observed in these events can provide important information about the stages of evolution stellar. During the outbursts of novae some radioactive isotopes are synthesized: in particular, the decay of short-lived nuclei such as {sup 13}N and {sup 18}F with subsequent emission of gamma radiation energy below 511 keV. The gamma rays from products electron-positron annihilation of positrons emitted in the decay of {sup 18}F are the most abundant and the first observable as soon as the atmosphere of the nova starts to become transparent to gamma radiation. Hence the importance of the study of nuclear reactions that lead both to the formation and to the destruction of {sup 18}F. Among these, the {sup 18}F(p,α){sup 15}O reaction is one of the main channels of destruction. This reaction was then studied at energies of astrophysical interest. The experiment done at Riken, Japan, has as its objective the study of the {sup 18}F(p,α){sup 15}O reaction, using a beam of {sup 18}F produced at CRIB, to derive important information about the phenomenon of novae. In this paper we present the experimental technique and the

  10. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

    KAUST Repository

    Suleimanov, Yu.V.

    2013-03-01

    We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

  11. The Influence of Particle Charge on Heterogeneous Reaction Rate Coefficients

    Science.gov (United States)

    Aikin, A. C.; Pesnell, W. D.

    2000-01-01

    The effects of particle charge on heterogeneous reaction rates are presented. Many atmospheric particles, whether liquid or solid are charged. This surface charge causes a redistribution of charge within a liquid particle and as a consequence a perturbation in the gaseous uptake coefficient. The amount of perturbation is proportional to the external potential and the square of the ratio of debye length in the liquid to the particle radius. Previous modeling has shown how surface charge affects the uptake coefficient of charged aerosols. This effect is now included in the heterogeneous reaction rate of an aerosol ensemble. Extension of this analysis to ice particles will be discussed and examples presented.

  12. Liquid Film Diffusion on Reaction Rate in Submerged Biofilters

    DEFF Research Database (Denmark)

    Christiansen, Pia; Hollesen, Line; Harremoës, Poul

    1995-01-01

    Experiments were carried out in order to investigate the influence of liquid film diffusion on reaction rate in a submerged biofilter with denitrification and in order to compare with a theoretical study of the mass transfer coefficient. The experiments were carried out with varied flow, identified...... by the empty bed velocity of inflow and recirculation, respectively 1.3, 2.8, 5.6 and 10.9 m/h. The filter material consisted of 3 mm biostyren spheres. The results indicate that the influence of liquid film diffusion on reaction rate can be ignored....

  13. Nuclear Astrophysics

    Science.gov (United States)

    Drago, Alessandro

    2005-04-01

    The activity of the Italian nuclear physicists community in the field of Nuclear Astrophysics is reported. The researches here described have been performed within the project "Fisica teorica del nucleo e dei sistemi a multi corpi", supported by the Ministero dell'Istruzione, dell'Università e della Ricerca.

  14. Astrophysics today

    Energy Technology Data Exchange (ETDEWEB)

    Cameron, A.G.W.

    1984-01-01

    Examining recent history, current trends, and future possibilities, the author reports the frontiers of research on the solar system, stars, galactic physics, and cosmological physics. The book discusses the great discoveries in astronomy and astrophysics and examines the circumstances in which they occurred. It discusses the physics of white dwarfs, the inflationary universe, the extinction of dinosaurs, black hole, cosmological models, and much more.

  15. Relativistic astrophysics

    CERN Document Server

    Price, R H

    1993-01-01

    Work reported in the workshop on relativistic astrophysics spanned a wide varicy of topics. Two specific areas seemed of particular interest. Much attention was focussed on gravitational wave sources, especially on the waveforms they produce, and progress was reported in theoretical and observational aspects of accretion disks.

  16. Astrophysical Processes

    Indian Academy of Sciences (India)

    Since January 2016, the Journal of Astrophysics and Astronomy has moved to Continuous Article Publishing (CAP) mode. This means that each accepted article is being published immediately online with DOI and article citation ID with starting page number 1. Articles are also visible in Web of Science immediately.

  17. Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions.

    Science.gov (United States)

    Kunnikuruvan, Sooraj; Batra, Sanjay; Nair, Nisanth N

    2012-11-12

    The molecular origin of the experimentally observed pronounced difference in the rates of Morita-Baylis-Hillman (MBH) reaction in heterocyclic aldehydes, depending on the position of the formyl group, is investigated herein by using DFT-based mechanistic studies and free energy computations. These calculations are based on the 1,4-diazobicyclo[2.2.2]octane (DABCO)-catalyzed MBH reaction of methyl acrylate with substituted 4- and 5-isoxazolecarbaldehyde, which are slow- and fast-reacting substrates, respectively. As a result of this study, we propose that by tailoring ring substitutions the reactivity of the formyl group for MBH reactions may be enhanced in slow-reacting heterocyclic aldehydes. This proposition is demonstrated by enhancing the rate of the MBH reaction in 4-isoxazolecarbaldehyde more than 10(4) -fold by installing an ester substitution at the C-3 position. Similarly, the reactivity of the formyl group towards the MBH reaction in substituted 3-pyrazolecarbaldehyde and pyridinecarbaldehyde is shown to be increased several-fold by a halo substitution. We also confirm that the reasons for different reactivities of heterocyclic aldehydes and the proposed scheme for improving the reaction rates remains valid for all the three mechanisms proposed for the MBH reaction, namely, Hill-Isaacs, McQuade, and Aggarwal. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Adherence and systemic reaction rates to allergy immunotherapy among veterans.

    Science.gov (United States)

    Ellenburg, Joseph T; Lieberman, Jay A; Pattanaik, Debendra

    2016-01-01

    Although allergen immunotherapy (AIT) is effective and safe, nonadherence is common. Limited data exist regarding adherence to AIT, factors that affect adherence, and systemic reactions associated with AIT among veteran populations. To evaluate adherence to AIT and the prevalence of reactions secondary to AIT among patients at the Veterans Affairs Medical Center, Memphis, Tennessee. A retrospective chart review was performed of veterans who received AIT at a single Veterans Affairs facility. Age, race, sex, the total number of shots, travel distance, a diagnosis of posttraumatic stress disorder (PTSD), and the number of severe adverse reactions were compared between the veterans who were adherent and veterans who were nonadherent. The overall adherence rate was 60.9%. Factors associated with adherence were a chart diagnosis of PTSD (29.3% [adherent group] versus 13.6% [nonadherent group]; p = 0.03) and home residence being a further distance from the facility (21.9 miles / 35.2 kilometers [adherent group] versus 18.0 miles / 28.9 kilometers [nonadherent group]; p = 0.03). Patients who were adherent received an average of more total injections compared with patients who were nonadherent. Age, sex, race, and history of systemic reactions during AIT displayed no statistically significant differences between the groups. There were a total of 20 systemic reactions, and the systemic reaction rate was 0.2% per AIT encounter and 0.1% per injection. AIT adherence and systemic reaction rates among veterans at our facility was comparable with similar studies. Adherence was associated with a chart diagnosis of PTSD and home residence that was further away from the clinic.

  19. Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations

    Science.gov (United States)

    Cardelino, Beatriz H.

    2002-01-01

    There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.

  20. Resonance Strength Measurement at Astrophysical Energies: The 17O(p,α14N Reaction Studied via THM

    Directory of Open Access Journals (Sweden)

    Sergi M.L.

    2016-01-01

    Full Text Available In recent years, the Trojan Horse Method (THM has been used to investigate the low-energy cross sections of proton-induced reactions on 17O nuclei, overcoming extrapolation procedures and enhancement effects due to electron screening. We will report on the indirect study of the 17O(p,α14N reaction via the Trojan Horse Method by applying the approach developed for extracting the resonance strength of narrow resonance in the ultralow energy region. The mean value of the strengths obtained in the two measurements was calculated and compared with the direct data available in literature.

  1. Rates of ionic reactions with charged nanoparticles in aqueous media

    NARCIS (Netherlands)

    Duval, J.F.L.; Leeuwen, van H.P.

    2012-01-01

    A theory is developed to evaluate the electrostatic correction for the rate of reaction between a small ion and a charged ligand nanoparticle. The particle is assumed to generally consist of an impermeable core and a shell permeable to water and ions. A derivation is proposed for the ion diffusion

  2. Calculation of multigroup reaction rates for the Ghana Research ...

    African Journals Online (AJOL)

    Calculation of multigroup reaction rates for the Ghana Research Reactor -1 fuel lattice cell using the WINSD/4 Transport lattice codes. ... The discrete ordinate spatial model, which pro-vides solution to the differential form of the transport equation by the Carlson-SN (N=4) approach was adopted to solve the ...

  3. Noise slows the rate of Michaelis-Menten reactions.

    Science.gov (United States)

    Van Dyken, J David

    2017-10-07

    Microscopic randomness and the small volumes of living cells combine to generate random fluctuations in molecule concentrations called "noise". Here I investigate the effect of noise on biochemical reactions obeying Michaelis-Menten kinetics, concluding that substrate noise causes these reactions to slow. I derive a general expression for the time evolution of the joint probability density of chemical species in arbitrarily connected networks of non-linear chemical reactions in small volumes. This equation is a generalization of the chemical master equation (CME), a common tool for investigating stochastic chemical kinetics, extended to reaction networks occurring in small volumes, such as living cells. I apply this equation to a generalized Michaelis-Menten reaction in an open system, deriving the following general result: 〈p〉≤p¯ and 〈s〉≥s¯, where s¯ and p¯ denote the deterministic steady-state concentration of reactant and product species, respectively, and 〈s〉 and 〈p〉 denote the steady-state ensemble average over independent realizations of a stochastic reaction. Under biologically realistic conditions, namely when substrate is degraded or diluted by cell division, 〈p〉≤p¯. Consequently, noise slows the rate of in vivo Michaelis-Menten reactions. These predictions are validated by extensive stochastic simulations using Gillespie's exact stochastic simulation algorithm. I specify the conditions under which these effects occur and when they vanish, therefore reconciling discrepancies among previous theoretical investigations of stochastic biochemical reactions. Stochastic slowdown of reaction flux caused by molecular noise in living cells may have functional consequences, which the present theory may be used to quantify. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. The B-10((p)over-right-arrow, gamma)C-11 reaction at astrophysically relevant energies

    NARCIS (Netherlands)

    Tonchev, AP; Nelson, SO; Sabourov, K; Crowley, BT; Joshi, K; Weller, HR; Kelley, JH; Prior, RM; Spraker, M; Kalantar-Nayestanaki, N

    2003-01-01

    The B-10(, gamma)C-11 reaction was studied by detecting the gamma-rays produced when 100, 130-, and 160-keV polarized protons were stopped in a thick B-10 target. Polarized and unpolarized incident beams were used to measure the cross section and vector analyzing power as a function of angle and

  5. Estimation of the rate of volcanism on Venus from reaction rate measurements

    Science.gov (United States)

    Fegley, Bruce, Jr.; Prinn, Ronald G.

    1989-01-01

    Laboratory rate data for the reaction between SO2 and calcite to form anhydrite are presented. If this reaction rate represents the SO2 reaction rate on Venus, then all SO2 in the Venusian atmosphere will disappear in 1.9 Myr unless volcanism replenishes the lost SO2. The required volcanism rate, which depends on the sulfur content of the erupted material, is in the range 0.4-11 cu km of magma erupted per year. The Venus surface composition at the Venera 13, 14, and Vega 2 landing sites implies a volcanism rate of about 1 cu km/yr. This geochemically estimated rate can be used to determine if either (or neither) of two discordant geophysically estimated rates is correct. It also suggests that Venus may be less volcanically active than the earth.

  6. Control of serpentinisation rate by reaction-induced cracking

    Science.gov (United States)

    Malvoisin, Benjamin; Brantut, Nicolas; Kaczmarek, Mary-Alix

    2017-10-01

    Serpentinisation of mantle rocks requires the generation and maintenance of transport pathways for water. The solid volume increase during serpentinisation can lead to stress build-up and trigger cracking, which ease fluid penetration into the rock. The quantitative effect of this reaction-induced cracking mechanism on reactive surface generation is poorly constrained, thus hampering our ability to predict serpentinisation rate in geological environments. Here we use a combined approach with numerical modelling and observations in natural samples to provide estimates of serpentinisation rate at mid-ocean ridges. We develop a micromechanical model to quantify the propagation of serpentinisation-induced cracks in olivine. The maximum crystallisation pressure deduced from thermodynamic calculations reaches several hundreds of megapascals but does not necessary lead to crack propagation if the olivine grain is subjected to high compressive stresses. The micromechanical model is then coupled to a simple geometrical model to predict reactive surface area formation during grain splitting, and thus bulk reaction rate. Our model reproduces quantitatively experimental kinetic data and the typical mesh texture formed during serpentinisation. We also compare the model results with olivine grain size distribution data obtained on natural serpentinised peridotites from the Marum ophiolite and the Papuan ultramafic belt (Papua New Guinea). The natural serpentinised peridotites show an increase of the number of olivine grains for a decrease of the mean grain size by one order of magnitude as reaction progresses from 5 to 40%. These results are in agreement with our model predictions, suggesting that reaction-induced cracking controls the serpentinisation rate. We use our model to estimate that, at mid-ocean ridges, serpentinisation occurs up to 12 km depth and reaction-induced cracking reduces the characteristic time of serpentinisation by one order of magnitude, down to values

  7. Astrophysical S-factor of the 3He(alpha,gamma)7Be reaction measured at low energy via prompt and delayed gamma detection

    CERN Document Server

    Confortola, F; Costantini, H; Formicola, A; Gyürky, Gy; Bezzon, P; Bonetti, R; Broggini, C; Corvisiero, P; Elekes, Z; Fülöp, Z; Gervino, G; Guglielmetti, A; Gustavino, C; Imbriani, G; Junker, M; Laubenstein, M; Lemut, A; Limata, B; Lozza, V; Marta, M; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Alvarez, C Rossi; Somorjai, E; Straniero, O; Strieder, F; Terrasi, F; Trautvetter, H P

    2007-01-01

    Solar neutrino fluxes depend both on astrophysical and on nuclear physics inputs, namely on the cross sections of the reactions responsible for neutrino production inside the Solar core. While the flux of solar 8B neutrinos has been recently measured at Superkamiokande with a 3.5% uncertainty and a precise measurement of 7Be neutrino flux is foreseen in the next future, the predicted fluxes are still affected by larger errors. The largest nuclear physics uncertainty to determine the fluxes of 8B and 7Be neutrinos comes from the 3He(alpha,gamma)7Be reaction. The uncertainty on its S-factor is due to an average discrepancy in results obtained using two different experimental approaches: the detection of the delayed gamma rays from 7Be decay and the measurement of the prompt gamma emission. Here we report on a new high precision experiment performed with both techniques at the same time. Thanks to the low background conditions of the Gran Sasso LUNA accelerator facility, the cross section has been measured at Ec...

  8. Reaction rate constant for radiative association of CF+

    Science.gov (United States)

    Ã-ström, Jonatan; Bezrukov, Dmitry S.; Nyman, Gunnar; Gustafsson, Magnus

    2016-01-01

    Reaction rate constants and cross sections are computed for the radiative association of carbon cations (C+) and fluorine atoms (F) in their ground states. We consider reactions through the electronic transition 11Π → X1Σ+ and rovibrational transitions on the X1Σ+ and a3Π potentials. Semiclassical and classical methods are used for the direct contribution and Breit-Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius-Kooij formula in five temperature intervals with a relative difference of <3%. The fit parameters will be added to the online database KIDA. For a temperature of 10-250 K, the rate constant is about 10-21 cm3 s-1, rising toward 10-16 cm3 s-1 for a temperature of 30 000 K.

  9. Effect of Hydrodynamic Interactions on Reaction Rates in Membranes.

    Science.gov (United States)

    Oppenheimer, Naomi; Stone, Howard A

    2017-07-25

    The Brownian motion of two particles in three dimensions serves as a model for predicting the diffusion-limited reaction rate, as first discussed by von Smoluchowski. Deutch and Felderhof extended the calculation to account for hydrodynamic interactions between the particles and the target, which results in a reduction of the rate coefficient by about half. Many chemical reactions take place in quasi-two-dimensional systems, such as on the membrane or surface of a cell. We perform a Smoluchowski-like calculation in a quasi-two-dimensional geometry, i.e., a membrane surrounded by fluid, and account for hydrodynamic interactions between the particles. We show that rate coefficients are reduced relative to the case of no interactions. The reduction is more pronounced than the three-dimensional case due to the long-range nature of two-dimensional flows. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  10. Observational astrophysics

    CERN Document Server

    Léna, Pierre; Lebrun, François; Mignard, François; Pelat, Didier

    2012-01-01

    This is the updated, widely revised, restructured and expanded third edition of Léna et al.'s successful work Observational Astrophysics. It presents a synthesis on tools and methods of observational astrophysics of the early 21st century. Written specifically for astrophysicists and graduate students, this textbook focuses on fundamental and sometimes practical limitations on the ultimate performance that an astronomical system may reach, rather than presenting particular systems in detail. In little more than a decade there has been extraordinary progress in imaging and detection technologies, in the fields of adaptive optics, optical interferometry, in the sub-millimetre waveband, observation of neutrinos, discovery of exoplanets, to name but a few examples. The work deals with ground-based and space-based astronomy and their respective fields. And it also presents the ambitious concepts behind space missions aimed for the next decades. Avoiding particulars, it covers the whole of the electromagnetic spec...

  11. astrophysical significance

    Directory of Open Access Journals (Sweden)

    Dartois E.

    2014-02-01

    Full Text Available Clathrate hydrates, ice inclusion compounds, are of major importance for the Earth’s permafrost regions and may control the stability of gases in many astrophysical bodies such as the planets, comets and possibly interstellar grains. Their physical behavior may provide a trapping mechanism to modify the absolute and relative composition of icy bodies that could be the source of late-time injection of gaseous species in planetary atmospheres or hot cores. In this study, we provide and discuss laboratory-recorded infrared signatures of clathrate hydrates in the near to mid-infrared and the implications for space-based astrophysical tele-detection in order to constrain their possible presence.

  12. Cognitive Astrophysics

    Science.gov (United States)

    Madore, Barry F.

    2012-09-01

    Cognitive Astrophysics works at the cusp between Cognitive Science and Astrophysics, drawing upon lessons learned in the Philosophy of Science, Linguistics and Artificial Intelligence. We will introduce and illustrate the concept of ``Downward Causation,'' common in philosophical discussions, but either unknown to or disdained by most physicists. A clear example operating on cosmological scales involving the origin of large-scale structure will be given. We will also make the case that on scales exceeding most laboratory experiments, self-gravitating matter can be considered to be in a ``fifth state'', characterized primarily by its negative specific heat, as first recognized by Lynden-Bell and Lynden-Bell (1977, MNRAS, 181, 405). Such systems increase their temperature as they lose energy. Numerous examples will be given and discussed.

  13. Scaling of geochemical reaction rates via advective solute transport.

    Science.gov (United States)

    Hunt, A G; Ghanbarian, B; Skinner, T E; Ewing, R P

    2015-07-01

    Transport in porous media is quite complex, and still yields occasional surprises. In geological porous media, the rate at which chemical reactions (e.g., weathering and dissolution) occur is found to diminish by orders of magnitude with increasing time or distance. The temporal rates of laboratory experiments and field observations differ, and extrapolating from laboratory experiments (in months) to field rates (in millions of years) can lead to order-of-magnitude errors. The reactions are transport-limited, but characterizing them using standard solute transport expressions can yield results in agreement with experiment only if spurious assumptions and parameters are introduced. We previously developed a theory of non-reactive solute transport based on applying critical path analysis to the cluster statistics of percolation. The fractal structure of the clusters can be used to generate solute distributions in both time and space. Solute velocities calculated from the temporal evolution of that distribution have the same time dependence as reaction-rate scaling in a wide range of field studies and laboratory experiments, covering some 10 decades in time. The present theory thus both explains a wide range of experiments, and also predicts changes in the scaling behavior in individual systems with increasing time and/or length scales. No other theory captures these variations in scaling by invoking a single physical mechanism. Because the successfully predicted chemical reactions include known results for silicate weathering rates, our theory provides a framework for understanding changes in the global carbon cycle, including its effects on extinctions, climate change, soil production, and denudation rates. It further provides a basis for understanding the fundamental time scales of hydrology and shallow geochemistry, as well as the basis of industrial agriculture.

  14. Inferring differences in the distribution of reaction rates across conditions.

    Science.gov (United States)

    Hendrickx, Diana M; Hoefsloot, Huub C J; Hendriks, Margriet M W B; Vis, Daniël J; Canelas, André B; Teusink, Bas; Smilde, Age K

    2012-09-01

    Elucidating changes in the distribution of reaction rates in metabolic pathways under different conditions is a central challenge in systems biology. Here we present a method for inferring regulation mechanisms responsible for changes in the distribution of reaction rates across conditions from correlations in time-resolved data. A reversal of correlations between conditions reveals information about regulation mechanisms. With the use of a small in silico hypothetical network, based on only the topology and directionality of a known pathway, several regulation scenarios can be formulated. Confronting these scenarios with experimental data results in a short list of possible pathway regulation mechanisms associated with the reversal of correlations between conditions. This procedure allows for the formulation of regulation scenarios without detailed prior knowledge of kinetics and for the inference of reaction rate changes without rate information. The method was applied to experimental time-resolved metabolomics data from multiple short-term perturbation-response experiments in S. cerevisiae across aerobic and anaerobic conditions. The method's output was validated against a detailed kinetic model of glycolysis in S. cerevisiae, which showed that the method can indeed infer the correct regulation scenario.

  15. Absolute cross sections of the 86Sr(α,n)89Zr reaction at energies of astrophysical interest

    Science.gov (United States)

    Oprea, Andreea; Glodariu, Tudor; Filipescu, Dan; Gheorghe, Ioana; Mitu, Andreea; Boromiza, Marian; Bucurescu, Dorel; Costache, Cristian; Cata-Danil, Irina; Florea, Nicoleta; Ghita, Dan Gabriel; Ionescu, Alina; Marginean, Nicolae; Marginean, Raluca; Mihai, Constantin; Mihai, Radu; Negret, Alexandru; Nita, Cristina; Olacel, Adina; Pascu, Sorin; Sotty, Cristophe; Suvaila, Rares; Stan, Lucian; Stroe, Lucian; Serban, Andreea; Stiru, Irina; Toma, Sebastian; Turturica, Andrei; Ujeniuc, Sorin

    2017-09-01

    Absolute cross sections for the 86Sr(α,n)89Zr reaction at energies close to the Gamow window are reported. Three thin SrF2 targets were irradiated using the 9 MV Tandem facility in IFIN-HH Bucharest that delivered α beams for the activation process. Two high-purity Germanium detectors were used to measure the induced activity of 89Zr in a low background environment. The experimental results are in very good agreement with Hauser-Feshbach statistical model calculations performed with the TALYS code.

  16. Determination of the 35Cl(n, p)35S reaction cross section and its astrophysical implications

    Science.gov (United States)

    Druyts, S.; Wagemans, C.; Geltenbort, P.

    1994-06-01

    The 35Cl(n, p)35S reaction cross section has been measured with thermal neutrons at the High Flux Reactor of the ILL (Grenoble) and with resonance neutrons at the linear accelerator GELINA of the IRMM (Geel). For the thermal cross section, a precise value of 440 +/- 10 mb was obtained. In the region up to about 100 keV neutron energy, several resonances were determined with high resolution. These data were used to calculate the maxwellian averaged cross section at various temperatures. Their impact on stellar-nucleo-synthesis calculations is discussed.

  17. Absolute cross sections of the 86Sr(α,n89Zr reaction at energies of astrophysical interest

    Directory of Open Access Journals (Sweden)

    Oprea Andreea

    2017-01-01

    Full Text Available Absolute cross sections for the 86Sr(α,n89Zr reaction at energies close to the Gamow window are reported. Three thin SrF2 targets were irradiated using the 9 MV Tandem facility in IFIN-HH Bucharest that delivered α beams for the activation process. Two high-purity Germanium detectors were used to measure the induced activity of 89Zr in a low background environment. The experimental results are in very good agreement with Hauser-Feshbach statistical model calculations performed with the TALYS code.

  18. The relation between reaction rate and shock strength

    Science.gov (United States)

    Lambourn, Brian

    2011-06-01

    Analysis of particle gauge data for plastic bonded explosives undergoing the shock to detonation transition shows that the time from shock to peak particle velocity correlates with shock strength, and that at the same shock strength in different experiments, the velocity histories scale. After analysis of the field and scaling equations, and using shock evolution theory, it is concluded that (1) at least to first order, the reaction rate is solely dependenton shock strength and the time along a particle path since the shock passed; (2) that this conclusion is mainly driven by the scaling phenomena; and (3) that it is very unlikely that the reaction rate can simultaneously depend on pressure and satisfy the scaling phenomena.

  19. A model for reaction rates in turbulent reacting flows

    Science.gov (United States)

    Chinitz, W.; Evans, J. S.

    1984-01-01

    To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.

  20. Estimation of the Polymerization Rate of Liquid Propylene Using Adiabatic Reaction Calorimetry and Reaction Dilatometry

    NARCIS (Netherlands)

    Ali, Mohammad Al-haj; Betlem, Bernardus H.L.; Roffel, B.; Weickert, G.

    2007-01-01

    The use of pressure-drop and constant-pressure dilatometry for obtaining rate data for liquid propylene polymerization in filled batch reactors was examined. The first method uses reaction temperature and pressure as well as the compressibility of the reactor contents to calculate the polymerization

  1. The TDF System for Thermonuclear Plasma Reaction Rates, Mean Energies and Two-Body Final State Particle Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Warshaw, S I

    2001-07-11

    The rate of thermonuclear reactions in hot plasmas as a function of local plasma temperature determines the way in which thermonuclear ignition and burning proceeds in the plasma. The conventional model approach to calculating these rates is to assume that the reacting nuclei in the plasma are in Maxwellian equilibrium at some well-defined plasma temperature, over which the statistical average of the reaction rate quantity {sigma}v is calculated, where {sigma} is the cross-section for the reaction to proceed at the relative velocity v between the reacting particles. This approach is well-understood and is the basis for much nuclear fusion and astrophysical nuclear reaction rate data. The Thermonuclear Data File (TDF) system developed at the Lawrence Livermore National Laboratory (Warshaw 1991), which is the topic of this report, contains data on the Maxwellian-averaged thermonuclear reaction rates for various light nuclear reactions and the correspondingly Maxwellian-averaged energy spectra of the particles in the final state of those reactions as well. This spectral information closely models the output particle and energy distributions in a burning plasma, and therefore leads to more accurate computational treatments of thermonuclear burn, output particle energy deposition and diagnostics, in various contexts. In this report we review and derive the theoretical basis for calculating Maxwellian-averaged thermonuclear reaction rates, mean particle energies, and output particle spectral energy distributions for these reactions in the TDF system. The treatment of the kinematics is non-relativistic. The current version of the TDF system provides exit particle energy spectrum distributions for two-body final state reactions only. In a future report we will discuss and describe how output particle energy spectra for three- and four-body final states can be developed for the TDF system. We also include in this report a description of the algorithmic implementation of the

  2. Charged-Particle Thermonuclear Reaction Rates: IV. Comparison to Previous Work

    OpenAIRE

    Iliadis, Christian; Longland, Richard; Champagne, Art; Coc, Alain

    2010-01-01

    We compare our Monte Carlo reaction rates (see Paper II of this series) to previous results that were obtained by using the classical method of computing thermonuclear reaction rates. For each reaction, the comparison is presented using two types of graphs: the first shows the change in reaction rate uncertainties, while the second displays our new results normalized to the previously recommended reaction rate. We find that the rates have changed significantly for almost all reactions conside...

  3. Application of semiclassical methods to reaction rate theory

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Rigoberto [Univ. of California, Berkeley, CA (United States)

    1993-11-01

    This work is concerned with the development of approximate methods to describe relatively large chemical systems. This effort has been divided into two primary directions: First, we have extended and applied a semiclassical transition state theory (SCTST) originally proposed by Miller to obtain microcanonical and canonical (thermal) rates for chemical reactions described by a nonseparable Hamiltonian, i.e. most reactions. Second, we have developed a method to describe the fluctuations of decay rates of individual energy states from the average RRKM rate in systems where the direct calculation of individual rates would be impossible. Combined with the semiclassical theory this latter effort has provided a direct comparison to the experimental results of Moore and coworkers. In SCTST, the Hamiltonian is expanded about the barrier and the ``good`` action-angle variables are obtained perturbatively; a WKB analysis of the effectively one-dimensional reactive direction then provides the transmission probabilities. The advantages of this local approximate treatment are that it includes tunneling effects and anharmonicity, and it systematically provides a multi-dimensional dividing surface in phase space. The SCTST thermal rate expression has been reformulated providing increased numerical efficiency (as compared to a naive Boltzmann average), an appealing link to conventional transition state theory (involving a ``prereactive`` partition function depending on the action of the reactive mode), and the ability to go beyond the perturbative approximation.

  4. Astrophysical cosmology

    Science.gov (United States)

    Bardeen, J. M.

    The last several years have seen a tremendous ferment of activity in astrophysical cosmology. Much of the theoretical impetus has come from particle physics theories of the early universe and candidates for dark matter, but what promise to be even more significant are improved direct observations of high z galaxies and intergalactic matter, deeper and more comprehensive redshift surveys, and the increasing power of computer simulations of the dynamical evolution of large scale structure. Upper limits on the anisotropy of the microwave background radiation are gradually getting tighter and constraining more severely theoretical scenarios for the evolution of the universe.

  5. New measurement of $\\rm S_{bare}(E)$ factor of the d(d,p)t reaction at astrophysical energies via the Trojan-horse method

    CERN Document Server

    Li, Chengbo; Fu, Yuanyong; Zhou, Jing; Zhou, Shuhua; Meng, Qiuying; Spitaleri, C; Tumino, A; Pizzone, R G; Lamia, L

    2015-01-01

    The study of d(d,p)t reaction is very important for the nucleosynthesis in both standard Big Bang and stellar evolution, as well as for the future fusion reactor planning of energy production. The d(d,p)t bare nucleus astrophysical S(E) factor has been measured indirectly at energies from about 400 keV down to several keV by means of the Trojan horse method applied to the quasi-free process $\\rm {}^2H({}^6Li,pt){}^4He$ induced at the lithium beam energy of 9.5 MeV, which is closer to the zero quasi-free energy point, in CIAE HI-13 tandem accelerator laboratory. An accurate analysis leads to the determination of the d(d,p)t $\\rm S(E)$ factor $\\rm S_{bare}(0)=56.7 \\pm 2.0 keV*b$ and of the corresponding electron screening potential $\\rm U_e = 13.2 \\pm 4.3 eV$. In addition, this work also gives an updated test for the Trojan horse nucleus invariance comparing with previous indirect investigations using $\\rm {}^3He=(d+p)$ breakup.

  6. Rate coefficients for reactions of OH and Cl with esters.

    Science.gov (United States)

    Liang, Peng; Mu, Yujing; Daële, Véronique; Mellouki, Abdelwahid

    2010-12-17

    Rate coefficients for the gas-phase reactions of OH radicals with n-propyl butyrate (k(1)), n-butyl propionate (k(2)) and n-butyl butyrate (k(3)) are measured by both absolute and relative methods. The kinetics data obtained over the temperature range 273-372 K are used to derive the Arrhenius expressions (in units of cm(3) molecule(-1) s(-1)): k(1)=(1.92±0.50)×10(-12) exp[(400±80)/T], k(2)=(2.98±1.32)×10(-12) exp[(209±139)/T] and k(3)=(5.35±3.34)×10(-12) exp[(180±194)/T]. In addition, the rate coefficients for reactions of the three esters with Cl atoms are determined by the relative-rate method at room temperature and atmospheric pressure. The rate coefficients measured are (in units of 10(-10) cm(3) molecule(-1) s(-1)) as follows: n-propyl butyrate (1.4±0.1), n-butyl propionate (1.6±0.1), and n-butyl butyrate (1.7±0.1). The values obtained are presented, compared with previous determinations and discussed. Reactivity trends and atmospheric implications resulting from this work are also presented.

  7. Sensitivity of Reaction Rates in X-Ray Burst Models

    Science.gov (United States)

    Borowiak, Jessica; Elliott, Jacob; Estrade, Alfredo; Jacobs, Adam; Schatz, Hendrik; Schmidt, Konrad

    2017-09-01

    We present a computational project on the rapid-proton capture process that occurs in accreting neutron stars. Our research involves conducting a sensitivity study of the rp-process to nuclear reaction rates in simulations using various compositions for the accreted material onto the neutron stars. In this research, we analyze the effects these variations of composition have on the resulting X-ray bursts simulated by a single-zone rp-process model. Current work is focused on modifying the initial abundances of accreted hydrogen and helium, including a range of values that correspond to the expected composition of X-ray burst sources with reliable observational data. Our objective is to determine which reaction rates have the largest effect on the modeled bursts. A second goal of the project is to implement a script to run the rp-process code in a distributed mode in a computer cluster. With this, we will be able to extend the sensitivity study to a finer grid of different chemical compositions of the accreted material. By running the sensitivity study and examining how the computational data compares with observational data, we can identify nuclear reactions that would need better experimental constraints to improve the accuracy of the rp-process model.

  8. Optimized reaction mechanism rate rules for ignition of normal alkanes

    KAUST Repository

    Cai, Liming

    2016-08-11

    The increasing demand for cleaner combustion and reduced greenhouse gas emissions motivates research on the combustion of hydrocarbon fuels and their surrogates. Accurate detailed chemical kinetic models are an important prerequisite for high fidelity reacting flow simulations capable of improving combustor design and operation. The development of such models for many new fuel components and/or surrogate molecules is greatly facilitated by the application of reaction classes and rate rules. Accurate and versatile rate rules are desirable to improve the predictive accuracy of kinetic models. A major contribution in the literature is the recent work by Bugler et al. (2015), which has significantly improved rate rules and thermochemical parameters used in kinetic modeling of alkanes. In the present study, it is demonstrated that rate rules can be used and consistently optimized for a set of normal alkanes including n-heptane, n-octane, n-nonane, n-decane, and n-undecane, thereby improving the predictive accuracy for all the considered fuels. A Bayesian framework is applied in the calibration of the rate rules. The optimized rate rules are subsequently applied to generate a mechanism for n-dodecane, which was not part of the training set for the optimized rate rules. The developed mechanism shows accurate predictions compared with published well-validated mechanisms for a wide range of conditions.

  9. Reaction of H2with O2in Excited Electronic States: Reaction Pathways and Rate Constants.

    Science.gov (United States)

    Pelevkin, Alexey V; Loukhovitski, Boris I; Sharipov, Alexander S

    2017-12-21

    Comprehensive quantum chemical analysis with the use of the multireference state-averaged complete active space self-consistent field approach was carried out to study the reactions of H 2 with O 2 in a 1 Δ g , b 1 Σ g + , c 1 Σ u - , and A' 3 Δ u electronically excited states. The energetically favorable reaction pathways and possible intersystem crossings have been revealed. The energy barriers were refined employing the extended multiconfiguration quasi-degenerate second-order perturbation theory. It has been shown that the interaction of O 2 (a 1 Δ g ) and O 2 (A' 3 Δ u ) with H 2 occurs through the H-abstraction process with relatively low activation barriers that resulted in the formation of the HO 2 molecule in A″ and A' electronic states, respectively. Meanwhile, molecular oxygen in singlet sigma states (b 1 Σ g + and c 1 Σ u - ) was proved to be nonreactive with respect to the molecular hydrogen. Appropriate rate constants for revealed reaction and quenching channels have been estimated using variational transition-state theory including corrections for the tunneling effect, possible nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. It was demonstrated that the calculated reaction rate constant for the H 2 + O 2 (a 1 Δ g ) process is in reasonable agreement with known experimental data. The Arrhenius approximations for these processes have been proposed for the temperature range T = 300-3000 K.

  10. Primordial lithium: New reaction rates, new abundances, new constraints

    Energy Technology Data Exchange (ETDEWEB)

    Kawano, L.; Schramm, D.; Steigman, G.

    1986-12-01

    Newly measured nuclear reaction rates for /sup 3/H(..cap alpha..,..gamma..)/sup 7/Li (higher than previous values) and /sup 7/Li(p,..cap alpha..)/sup 4/He (lower than previous values) are shown to increase the /sup 7/Li yield from big bang nucleosynthesis for lower baryon to photon ratio (eta less than or equal to 4 x 10/sup -10/); the yield for higher eta is not affected. New, independent determinations of Li abundances in extreme Pop II stars are in excellent agreement with the earlier work of the Spites and give continued confidence in the use of /sup 7/Li in big bang baryon density determinations. The new /sup 7/Li constraints imply a lower limit on eta of 2 x 10/sup -10/ and an upper limit of 5 x 10/sup -10/. This lower limit to eta is concordant with that obtained from considerations of D + /sup 3/He. The upper limit is consistent with, but even more restrictive than, the D bound. With the new rates, any observed primordial Li/H ratio below 10/sup -10/ would be inexplicable by the standard big bang nucleosynthesis. A review is made of the strengths and possible weaknesses of utilizing conclusions drawn from big bang lithium considerations. An appendix discusses the null effect of a factor of 32 increase in the experimental rate for the D(d,..gamma..)/sup 4/He reaction. 28 refs., 1 fig.

  11. Reaction Rate Constant for Radiative Association of CF$^+$

    CERN Document Server

    Öström, Jonatan; Nyman, Gunnar; Gustafsson, Magnus

    2015-01-01

    Reaction rate constants and cross sections are computed for the radiative association of carbon cations ($\\text{C}^+$) and fluorine atoms ($\\text{F}$) in their ground states. We consider reactions through the electronic transition $1^1\\Pi \\rightarrow X^1\\Sigma^+$ and rovibrational transitions on the $X^1\\Sigma^+$ and $a^3\\Pi$ potentials. Semiclassical and classical methods are used for the direct contribution and Breit--Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius--Kooij formula in five temperature intervals with a relative difference of $<3\\:\\%$. The fit parameters will be added to the online database KIDA. For a temperature of $10$ to $250\\:\\text{K}$, the rate constant is about $10^{-21}\\:\\text{cm}^3\\text{s}^{-1}$, rising toward $10^{-16}\\:\\text{cm}^3\\text{s}^{-1}$ fo...

  12. $\\alpha$-cluster ANCs for nuclear astrophysics

    CERN Document Server

    Avila, M L; Koshchiy, E; Baby, L T; Belarge, J; Kemper, K W; Kuchera, A N; Santiago-Gonzalez, D

    2014-01-01

    Background. Many important $\\alpha$-particle induced reactions for nuclear astrophysics may only be measured using indirect techniques due to small cross sections at the energy of interest. One of such indirect technique, is to determine the Asymptotic Normalization Coefficients (ANC) for near threshold resonances extracted from sub-Coulomb $\\alpha$-transfer reactions. This approach provides a very valuable tool for studies of astrophysically important reaction rates since the results are practically model independent. However, the validity of the method has not been directly verified. Purpose. The aim of this letter is to verify the technique using the $^{16}$O($^6$Li,$d$)$^{20}$Ne reaction as a benchmark. The $^{20}$Ne nucleus has a well known $1^-$ state at excitation energy of 5.79 MeV with a width of 28 eV. Reproducing the known value with this technique is an ideal opportunity to verify the method. Method. The 1$^-$ state at 5.79 MeV is studied using the $\\alpha$-transfer reaction $^{16}$O($^6$Li,$d$)$^...

  13. Few-body models for nuclear astrophysics

    Directory of Open Access Journals (Sweden)

    P. Descouvemont

    2014-02-01

    Full Text Available We present applications of microscopic models to nuclear reactions of astrophysical interest, and we essentially focus on few-body systems. The calculation of radiative-capture and transfer cross sections is outlined, and we discuss the corresponding reaction rates. Microscopic theories are briefly presented, and we emphasize on the matrix elements of four-body systems. The microscopic extension of the R-matrix theory to nuclear reactions is described. Applications to the 2H(d, γ4He, 2H(d, p3H and 2H(d, n3He reactions are presented. We show the importance of the tensor force to reproduce the low-energy behaviour of the cross sections.

  14. Metal-silicon reaction rates - The effects of capping

    Science.gov (United States)

    Weizer, Victor G.; Fatemi, Navid S.

    1989-01-01

    Evidence is presented showing that the presence of the commonly used anti-reflection coating material Ta2O5 on the free surface of contact metallization can either suppress or enhance, depending on the system, the interaction that takes place at elevated temperatures between the metallization and the underlying Si. The cap layer is shown to suppress both the generation and annihilation of vacancies at the free surface of the metal which are necessary to support metal-Si interactons. Evidence is also presented indicating that the mechanical condition of the free metal surface has a significant effect on the metal-silicon reaction rate.

  15. Effect of gas flow rate on titanium sponge reaction

    Science.gov (United States)

    Wang, Zhiliang; Feng, Gaoping; Wang, Mingdong; Hong, Yanji

    2017-08-01

    This paper expounds the important application of titanium sponge adsorption in inert gas purification, the reaction mechanism of titanium with nitrogen and oxygen was introduced. Explored the relationship between the absorption capacity of sponge titanium on the active gas in air samples and the gas flow rate. The model of sponge titanium for flowing air absorption was established by data analysis. The designed experiment verified the relationship between the titanium processing capacity and the gas collecting device. Finally, the influence of the mass of the sponge titanium on the degassing capacity was studied through experiments.

  16. Reaction rates in a theory of mechanochemical pathways.

    Science.gov (United States)

    Quapp, Wolfgang; Bofill, Josep Maria

    2016-10-15

    If one applies mechanical stress to a molecule in a defined direction then one generates a new, effective potential energy surface (PES). Changes for minima and saddle points (SP) by the stress are described by Newton trajectories on the original PES (Quapp and Bofill, Theor. Chem. Acc. 2016, 135, 113). The barrier of a reaction fully breaks down for the maximal value of the norm of the gradient of the PES along a pulling Newton trajectory. This point is named barrier breakdown point (BBP). Depending on the pulling direction, different reaction pathways can be enforced. If the exit SP of the chosen pulling direction is not the lowest SP of the reactant valley, on the original PES, then the SPs must change their role anywhere: in this case the curve of the log(rate) over the pulling force of a forward reaction can show a deviation from the normal concave curvature. We discuss simple, two-dimensional examples for this model to understand more deeply the mechanochemistry of molecular systems under a mechanical stress. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  17. Ozonation of norfloxacin and levofloxacin in water: Specific reaction rate constants and defluorination reaction.

    Science.gov (United States)

    Ling, Wencui; Ben, Weiwei; Xu, Ke; Zhang, Yu; Yang, Min; Qiang, Zhimin

    2018-03-01

    The degradation kinetics and mechanism of two typical fluoroquinolones (FQs), norfloxacin (NF) and levofloxacin (LOF), by ozone in water were investigated. Semi-continuous mode and competition kinetics mode experiments were conducted to determine the reaction rate constants of target FQs with ozone and OH, separately. Results indicate that both NF and LOF were highly reactive toward ozone, and the reactivity was strongly impacted by the solution pH. The specific reaction rate constants of the diprotonated, monoprotonated and deprotonated species were determined to be 7.20 × 10 2 , 8.59 × 10 3 , 4.54 × 10 5  M -1  s -1 respectively for NF and 1.30 × 10 3 , 1.40 × 10 4 , 1.33 × 10 6  M -1  s -1 respectively for LOF. The reaction rate constants of target FQs toward OH were measured to be (4.81-7.41) × 10 9  M -1  s -1 in the pH range of 6.3-8.3. Furthermore, NF was selected as a model compound to clarify the degradation pathways, with a particular focus on the defluorination reaction. The significant release of F - ions and the formation of three F-free organic byproducts indicated that defluorination was a prevalent pathway in ozonation of FQs, while six F-containing organic byproducts indicated that ozone also attacked the piperazinyl and quinolone moieties. Escherichia coli growth inhibition tests revealed that ozonation could effectively eliminate the antibacterial activity of target FQ solutions, and the residual antibacterial activity had a negative linear correlation with the released F - concentration. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Relationship among reaction rate, release rate and efficiency of nanomachine-based targeted drug delivery.

    Science.gov (United States)

    Zhao, Qingying; Li, Min; Luo, Jun

    2017-12-04

    In nanomachine applications towards targeted drug delivery, drug molecules released by nanomachines propagate and chemically react with tumor cells in aqueous environment. If the nanomachines release drug molecules faster than the tumor cells react, it will result in loss and waste of drug molecules. It is a potential issue associated with the relationship among reaction rate, release rate and efficiency. This paper aims to investigate the relationship among reaction rate, release rate and efficiency based on two drug reception models. We expect to pave a way for designing a control method of drug release. We adopted two analytical methods that one is drug reception process based on collision with tumors and another is based on Michaelis Menten enzymatic kinetics. To evaluate the analytical formulations, we used the well-known simulation framework N3Sim to establish simulations. The analytical results of the relationship among reaction rate, release rate and efficiency is obtained, which match well with the numerical simulation results in a 3-D environment. Based upon two drug reception models, the results of this paper would be beneficial for designing a control method of nanomahine-based drug release.

  19. First measurement of 30S+α resonant elastic scattering for the 30S(α ,p ) reaction rate

    Science.gov (United States)

    Kahl, D.; Yamaguchi, H.; Kubono, S.; Chen, A. A.; Parikh, A.; Binh, D. N.; Chen, J.; Cherubini, S.; Duy, N. N.; Hashimoto, T.; Hayakawa, S.; Iwasa, N.; Jung, H. S.; Kato, S.; Kwon, Y. K.; Nishimura, S.; Ota, S.; Setoodehnia, K.; Teranishi, T.; Tokieda, H.; Yamada, T.; Yun, C. C.; Zhang, L. Y.

    2018-01-01

    Background: Type I x-ray bursts are the most frequently observed thermonuclear explosions in the galaxy, resulting from thermonuclear runaway on the surface of an accreting neutron star. The 30S(α ,p ) reaction plays a critical role in burst models, yet insufficient experimental information is available to calculate a reliable, precise rate for this reaction. Purpose: Our measurement was conducted to search for states in 34Ar and determine their quantum properties. In particular, natural-parity states with large α -decay partial widths should dominate the stellar reaction rate. Method: We performed the first measurement of 30S+α resonant elastic scattering up to a center-of-mass energy of 5.5 MeV using a radioactive ion beam. The experiment utilized a thick gaseous active target system and silicon detector array in inverse kinematics. Results: We obtained an excitation function for 30S(α ,α ) near 150∘ in the center-of-mass frame. The experimental data were analyzed with R -matrix calculations, and we observed three new resonant patterns between 11.1 and 12.1 MeV, extracting their properties of resonance energy, widths, spin, and parity. Conclusions: We calculated the resonant thermonuclear reaction rate of 30S(α ,p ) based on all available experimental data of 34Ar and found an upper limit about one order of magnitude larger than a rate determined using a statistical model. The astrophysical impact of these two rates has been investigated through one-zone postprocessing type I x-ray burst calculations. We find that our new upper limit for the 30S(α ,p )33Cl rate significantly affects the predicted nuclear energy generation rate during the burst.

  20. EMPIRE: A code for nuclear astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Palumbo, A. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2013-12-11

    The nuclear reaction code EMPIRE is presented as a useful tool for nuclear astrophysics. EMPIRE combines a variety of the reaction models with a comprehensive library of input parameters providing a diversity of options for the user. With exclusion of the directsemidirect capture all reaction mechanisms relevant to the nuclear astrophysics energy range of interest are implemented in the code. Comparison to experimental data show consistent agreement for all relevant channels.

  1. The effects of vacuum polarization on thermonuclear reaction rates

    Science.gov (United States)

    Gould, Robert J.

    1990-01-01

    Added to the pure Coulomb potential, the contribution from vacuum polarization increases the barrier, reducing the wave function (u) for reacting nuclei within the range of nuclear forces. The cross section and reaction rate are then reduced accordingly by a factor proportional to u squared. The effect is treated by evaluating the vacuum polarization potential as a small correction to the Coulomb term, then computing u in a WKB formulation. The calculation is done analytically employing the small r power-series expansion for the Uehling potential to express the final result in terms of convenient parameters. At a temperature of 1.4 x 10 to the 7th K the (negative) correction is 1.3 percent for the fundamental fusion process p + p yields d + e(+) + nu.

  2. Microphysics of Astrophysical Flames

    Science.gov (United States)

    Dursi, L. J.; Zingale, M.; Caceres, A.; Calder, A. C.; Timmes, F. X.; Truran, J. W.; Rosner, R.; Lamb, D. Q.; Brown, E.; Ricker, P.; Fryxell, B.; Olson, K.; Riley, K.; Siegel, A.; Vladimirova, N.

    2003-03-01

    Type Ia supernovae are thought to begin with a deflagration phase, where burning occurs as a subsonic flame which accelerates and possibly undergoes a transition to a supersonic detonation. Both the acceleration and possible transition will depend on the microphysics of astrophysical flames, and their interaction with a turbulent flow in degenerate material. Here we present recent progress in studying the interactions of astrophysical flames and curvature and strain at the FLASH center; in particular, we discuss quantitative measurements of the effects of strain on burning rate of these flames, and implications for instability growth and quenching. This work was supported by the DOE ASCI/Alliances program at the University of Chicago under grant No. B341495 and the Scientific through Advanced Computing (SciDAC) program of the DOE, grant number DE-FC02-01ER41176 to the Supernova Science Center/UCSC.

  3. Analysis of reaction rates of single molecules on metal surfaces

    Science.gov (United States)

    Ueba, H.

    2017-10-01

    The experimental results of the action spectra i.e., reaction rate R(V) as a function of a bias voltage V are analyzed for rotation of a single CCH (D) molecule on a Cu (100) surface [5] and hopping of a single H(D)2O molecule on Pd(111) surface [6]. In the former system it is identified that rotation occurs if enough energy stored in the C-H (D) in-plane bending (IPB) mode excited by tunneling electron is transferred to the C-H (D) out of plane bending (OPB) mode (reaction coordinate mode) via the anharmonic mode coupling in a single electron process. The calculated R(V) shows an excellent agreement with the experimental results except at the low bias voltages below V ≃ 60 mV where no experimental data is available for the nonlinear current I dependence of R(I). A reproduction of the experimental R(V) at the higher voltage region allows us to determine the vibrational density of states of the C-H IPB mode and its coupling rate to the C-H (D) OPB mode as well as the inelastic tunneling current to excite IPB mode. A change of a conductance upon excitation of the C-H IPB mode enables us to evaluate the electron-vibration coupling strength inducing the rotation motion of CCH molecule. In the latter system investigated at a high temperature of about 40 K, the constant R(V) due to thermal hopping followed by the rapid increase is satisfactory explained by anharmonic inter-mode coupling between the scissor mode excited by tunneling electrons and the frustrated translation mode for H(D)2O molecule on Pd(111).

  4. Trends in Nuclear Astrophysics

    OpenAIRE

    Schatz, Hendrik

    2016-01-01

    Nuclear Astrophysics is a vibrant field at the intersection of nuclear physics and astrophysics that encompasses research in nuclear physics, astrophysics, astronomy, and computational science. This paper is not a review. It is intended to provide an incomplete personal perspective on current trends in nuclear astrophysics and the specific role of nuclear physics in this field.

  5. The astrophysical r-process and its dependence on properties of nuclei far from stability beta strength functions and neutron capture rates

    CERN Document Server

    Klapdor-Kleingrothaus, H V; Metzinger, J; Oda, T; Thielemann, F K

    1981-01-01

    It is shown that the astrophysical r-process and the question of its site are very sensitive to 'standard' nuclear physics parameters like the beta decay properties and neutron capture rates. Since for these quantities in almost all r-process calculations up to now, and also in all estimates of the production rates of chronometric pairs, only very rough assumptions have been made, it is attempted to present procedures which put the calculation of these quantities for nuclei far from stability on a reliable physical basis. This is done by a microscopic description of the beta strength function and by using a statistical model based on a 'next to first principles' optical potential including effects of deformation for the neutron capture rates. The beta -decay rates for approximately 6000 nuclei between the beta -stability line and the neutron drip line are calculated. The heavy element synthesis by explosive He burning then is calculated using these beta -rates and using realistic star models treating the supe...

  6. Faster rates with less catalyst in template-directed reactions

    Science.gov (United States)

    Kanavarioti, A.; Baird, E. E.

    1995-01-01

    We have recently shown that the polycytidylic acid-directed polymerization of guanosine 5'-monophosphate 2-methylimidazolide (2-MeImpG) is amenable to kinetic study and that rate determinations as a function of 2-MeImpG concentration can reveal much mechanistic detail (Kanavarioti et al. 1993). Here we report kinetic data which show that, once the reaction has been initiated by the formation of dimers, the elongation of dimers to form longer oligomers is accelerated by decreasing polycytidylate (poly(C)) concentration from 0.05 to 0.002 M. This result is consistent with the previously proposed mechanism. The increase in the observed pseudo-first order rate constant for formation of the trimer, k3', and the corresponding constant for formation of oligomers longer than the trimer, ki' (ki' is independent of oligomer length for i > or = 4), with decreasing template concentration for a given monomer concentration is attributed to an increase in template occupancy as template concentration is reduced.

  7. Reaction-rate formula in out of equilibrium quantum field theory

    OpenAIRE

    Niegawa, A.; Okano, K.; Ozaki, H.

    1999-01-01

    A complete derivation, from first principles, of the reaction-rate formula for a generic reaction taking place in an out of equilibrium quantum-field system is given. It is shown that the formula involves no finite-volume correction. Each term of the reaction-rate formula represents a set of physical processes that contribute to the reaction under consideration.

  8. Revision of the 15N(p, γ)16O reaction rate and oxygen abundance in H-burning zones

    Science.gov (United States)

    Caciolli, A.; Mazzocchi, C.; Capogrosso, V.; Bemmerer, D.; Broggini, C.; Corvisiero, P.; Costantini, H.; Elekes, Z.; Formicola, A.; Fülöp, Zs.; Gervino, G.; Guglielmetti, A.; Gustavino, C.; Gyürky, Gy.; Imbriani, G.; Junker, M.; Lemut, A.; Marta, M.; Menegazzo, R.; Palmerini, S.; Prati, P.; Roca, V.; Rolfs, C.; Rossi Alvarez, C.; Somorjai, E.; Straniero, O.; Strieder, F.; Terrasi, F.; Trautvetter, H. P.; Vomiero, A.

    2011-09-01

    Context. The NO cycle takes place in the deepest layer of a H-burning core or shell, when the temperature exceeds T ≃ 30 × 106 K. The O depletion observed in some globular cluster giant stars, always associated with a Na enhancement, may be due to either a deep mixing during the red giant branch (RGB) phase of the star or to the pollution of the primordial gas by an early population of massive asymptotic giant branch (AGB) stars, whose chemical composition was modified by the hot bottom burning. In both cases, the NO cycle is responsible for the O depletion. Aims: The activation of this cycle depends on the rate of the 15N(p, γ)16O reaction. A precise evaluation of this reaction rate at temperatures as low as experienced in H-burning zones in stellar interiors is mandatory to understand the observed O abundances. Methods: We present a new measurement of the 15N(p, γ)16O reaction performed at LUNA covering for the first time the center of mass energy range 70-370 keV, which corresponds to stellar temperatures between 65 × 106 K and 780 × 106 K. This range includes the 15N(p, γ)16O Gamow-peak energy of explosive H-burning taking place in the external layer of a nova and the one of the hot bottom burning (HBB) nucleosynthesis occurring in massive AGB stars. Results: With the present data, we are also able to confirm the result of the previous R-matrix extrapolation. In particular, in the temperature range of astrophysical interest, the new rate is about a factor of 2 smaller than reported in the widely adopted compilation of reaction rates (NACRE or CF88) and the uncertainty is now reduced down to the 10% level.

  9. First Experimental Constraint on the Fe-59(n, gamma)Fe-60 Reaction Cross Section at Astrophysical Energies via the Coulomb Dissociation of Fe-60

    NARCIS (Netherlands)

    Uberseder, E.; Adachi, T.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Caesar, C.; Dillmann, I.; Ershova, O.; Estrade, A.; Farinon, F.; Hagdahl, J.; Heftrich, T.; Heil, M.; Heine, M.; Holl, M.; Ignatov, A.; Johansson, H. T.; Kalantar, N.; Langer, C.; Le Bleis, T.; Litvinov, Yu. A.; Marganiec, J.; Movsesyan, A.; Najafi, M. A.; Nilsson, T.; Nociforo, C.; Panin, V.; Pietri, S.; Plag, R.; Prochazka, A.; Rastrepina, G.; Reifarth, R.; Ricciardi, V.; Rigollet, C.; Rossi, D. M.; Savran, D.; Simon, H.; Sonnabend, K.; Streicher, B.; Terashima, S.; Thies, R.; Togano, Y.; Volkov, V.; Wamers, F.; Weick, H.; Weigand, M.; Wiescher, M.; Wimmer, C.; Winckler, N.; Woods, P. J.

    2014-01-01

    The radionuclide Fe-60 has been of great interest to the nuclear astrophysics community for over a decade. An initial discrepancy between the observed and modeled Galactic Fe-60/Al-26 ratio motivated numerous studies focused on the nucleosynthesis of these two isotopes, though the cross section of

  10. From cutting-edge pointwise cross-section to groupwise reaction rate: A primer

    Science.gov (United States)

    Sublet, Jean-Christophe; Fleming, Michael; Gilbert, Mark R.

    2017-09-01

    The nuclear research and development community has a history of using both integral and differential experiments to support accurate lattice-reactor, nuclear reactor criticality and shielding simulations, as well as verification and validation efforts of cross sections and emitted particle spectra. An important aspect to this type of analysis is the proper consideration of the contribution of the neutron spectrum in its entirety, with correct propagation of uncertainties and standard deviations derived from Monte Carlo simulations, to the local and total uncertainty in the simulated reactions rates (RRs), which usually only apply to one application at a time. This paper identifies deficiencies in the traditional treatment, and discusses correct handling of the RR uncertainty quantification and propagation, including details of the cross section components in the RR uncertainty estimates, which are verified for relevant applications. The methodology that rigorously captures the spectral shift and cross section contributions to the uncertainty in the RR are discussed with quantified examples that demonstrate the importance of the proper treatment of the spectrum profile and cross section contributions to the uncertainty in the RR and subsequent response functions. The recently developed inventory code FISPACT-II, when connected to the processed nuclear data libraries TENDL-2015, ENDF/B-VII.1, JENDL-4.0u or JEFF-3.2, forms an enhanced multi-physics platform providing a wide variety of advanced simulation methods for modelling activation, transmutation, burnup protocols and simulating radiation damage sources terms. The system has extended cutting-edge nuclear data forms, uncertainty quantification and propagation methods, which have been the subject of recent integral and differential, fission, fusion and accelerators validation efforts. The simulation system is used to accurately and predictively probe, understand and underpin a modern and sustainable understanding

  11. On the ambiguity of the reaction rate constants in multivariate curve resolution for reversible first-order reaction systems.

    Science.gov (United States)

    Schröder, Henning; Sawall, Mathias; Kubis, Christoph; Selent, Detlef; Hess, Dieter; Franke, Robert; Börner, Armin; Neymeyr, Klaus

    2016-07-13

    If for a chemical reaction with a known reaction mechanism the concentration profiles are accessible only for certain species, e.g. only for the main product, then often the reaction rate constants cannot uniquely be determined from the concentration data. This is a well-known fact which includes the so-called slow-fast ambiguity. This work combines the question of unique or non-unique reaction rate constants with factor analytic methods of chemometrics. The idea is to reduce the rotational ambiguity of pure component factorizations by considering only those concentration factors which are possible solutions of the kinetic equations for a properly adapted set of reaction rate constants. The resulting set of reaction rate constants corresponds to those solutions of the rate equations which appear as feasible factors in a pure component factorization. The new analysis of the ambiguity of reaction rate constants extends recent research activities on the Area of Feasible Solutions (AFS). The consistency with a given chemical reaction scheme is shown to be a valuable tool in order to reduce the AFS. The new methods are applied to model and experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Molecule-based approach for computing chemical-reaction rates in upper atmosphere hypersonic flows.

    Energy Technology Data Exchange (ETDEWEB)

    Gallis, Michail A.; Bond, Ryan Bomar; Torczynski, John Robert

    2009-08-01

    This report summarizes the work completed during FY2009 for the LDRD project 09-1332 'Molecule-Based Approach for Computing Chemical-Reaction Rates in Upper-Atmosphere Hypersonic Flows'. The goal of this project was to apply a recently proposed approach for the Direct Simulation Monte Carlo (DSMC) method to calculate chemical-reaction rates for high-temperature atmospheric species. The new DSMC model reproduces measured equilibrium reaction rates without using any macroscopic reaction-rate information. Since it uses only molecular properties, the new model is inherently able to predict reaction rates for arbitrary nonequilibrium conditions. DSMC non-equilibrium reaction rates are compared to Park's phenomenological non-equilibrium reaction-rate model, the predominant model for hypersonic-flow-field calculations. For near-equilibrium conditions, Park's model is in good agreement with the DSMC-calculated reaction rates. For far-from-equilibrium conditions, corresponding to a typical shock layer, the difference between the two models can exceed 10 orders of magnitude. The DSMC predictions are also found to be in very good agreement with measured and calculated non-equilibrium reaction rates. Extensions of the model to reactions typically found in combustion flows and ionizing reactions are also found to be in very good agreement with available measurements, offering strong evidence that this is a viable and reliable technique to predict chemical reaction rates.

  13. Measurement of sub threshold resonance contributions to fusion reactions: the case of the 13C(α, n16O astrophysical neutron source

    Directory of Open Access Journals (Sweden)

    La Cognata M.

    2015-01-01

    of the 6.356 MeV level was deduced. For the first time, the Trojan Horse Method and the asymptotic normalization coefficient were used in synergy. Our indirect approach lead to (C̃17O(1/2+α13C2 = 7.7−1.5+1.6 fm−1, slightly larger than the values in the literature, determining a 13C(α, n16O reaction rate slightly larger than the one in the literature at temperatures lower than 108 K, with enhanced accuracy.

  14. Nuclear astrophysics

    Science.gov (United States)

    Penionzhkevich, Yu. E.

    2010-08-01

    The International Year of Astronomy 2009 (IYA2009) was declared by the 62nd General Assembly of the United Nations and was also endorsed by UNESCO. Investigations in the realms of particle and nuclear physicsmake a large contribution in the development of our ideas of the properties of the Universe. The present article discusses some problems of the evolution of the Universe, nucleosyntheses, and cosmochronology from the point of view of nuclear and particle physics. Processes occurring in the Universe are compared with the mechanisms of the production and decay of nuclei, as well as with the mechanisms of their interaction at high energies. Examples that demonstrate the potential of nuclearphysics methods for studying cosmic objects and the properties of the Universe are given. The results that come from investigations into nuclear reactions induced by beams of radioactive nuclei and which make it possible to take a fresh look at the nucleosynthesis scenario in the range at light nuclei are presented.

  15. Experimental Investigation of the ^{19}Ne(p,γ)^{20}Na Reaction Rate and Implications for Breakout from the Hot CNO Cycle.

    Science.gov (United States)

    Belarge, J; Kuvin, S A; Baby, L T; Baker, J; Wiedenhöver, I; Höflich, P; Volya, A; Blackmon, J C; Deibel, C M; Gardiner, H E; Lai, J; Linhardt, L E; Macon, K T; Need, E; Rasco, B C; Quails, N; Colbert, K; Gay, D L; Keeley, N

    2016-10-28

    The ^{19}Ne(p,γ)^{20}Na reaction is the second step of a reaction chain which breaks out from the hot CNO cycle, following the ^{15}O(α,γ)^{19}Ne reaction at the onset of x-ray burst events. We investigate the spectrum of the lowest proton-unbound states in ^{20}Na in an effort to resolve contradictions in spin-parity assignments and extract reliable information about the thermal reaction rate. The proton-transfer reaction ^{19}Ne(d,n)^{20}Na is measured with a beam of the radioactive isotope ^{19}Ne at an energy around the Coulomb barrier and in inverse kinematics. We observe three proton resonances with the ^{19}Ne ground state, at 0.44, 0.66, and 0.82 MeV c.m. energies, which are assigned 3^{+}, 1^{+}, and (0^{+}), respectively. In addition, we identify two resonances with the first excited state in ^{19}Ne, one at 0.20 MeV and one, tentatively, at 0.54 MeV. These observations allow us for the first time to experimentally quantify the astrophysical reaction rate on an excited nuclear state. Our experiment shows an efficient path for thermal proton capture in ^{19}Ne(p,γ)^{20}Na, which proceeds through ground state and excited-state capture in almost equal parts and eliminates the possibility for this reaction to create a bottleneck in the breakout from the hot CNO cycle.

  16. Underground nuclear astrophysics: why and how

    CERN Document Server

    Best, A; Fülöp, Zs; Gyürky, Gy; Laubenstein, M; Napolitani, E; Rigato, V; Roca, V; Szücs, T

    2016-01-01

    The goal of nuclear astrophysics is to measure cross sections of nuclear physics reactions of interest in astrophysics. At stars temperatures, these cross sections are very low due to the suppression of the Coulomb barrier. Cosmic ray induced background can seriously limit the determination of reaction cross sections at energies relevant to astrophysical processes and experimental setups should be arranged in order to improve the signal-to-noise ratio. Placing experiments in underground sites, however, reduces this background opening the way towards ultra low cross section determination. LUNA (Laboratory for Underground Nuclear Astrophysics) was pioneer in this sense. Two accelerators were mounted at the INFN National Laboratories of Gran Sasso (LNGS) allowing to study nuclear reactions close to stellar energies. A summary of the relevant technology used, including accelerators, target production and characterisation, and background treatment is given.

  17. Linearity in dehydrogenase reaction rate studies in tissue sections is affected by loss of endogenous substrates during the reaction

    NARCIS (Netherlands)

    van Noorden, C. J.; Butcher, R. G.

    1987-01-01

    We studied the effect of section thickness on the reaction rate of glucose-6-phosphate dehydrogenase (G6PD) activity in unfixed sections of rat liver by use of continuous monitoring by microdensitometry of the reaction product as it formed in the section during incubation. Tetranitro BT or nitro BT

  18. Computational and experimental studies on stabilities, reactions and reaction rates of cations and ion-dipole complexes

    NARCIS (Netherlands)

    Ervasti, H.K.

    2008-01-01

    In this thesis, ion stability, ion-molecule reactions and reaction rates are studied using mass spectrometry and molecular modelling. In Chapter 2 the effect of functional group substitution on neutral and ionised ketene are studied. Electron-donating substituents show a stabilising positive

  19. Constrained least squares methods for estimating reaction rate constants from spectroscopic data

    NARCIS (Netherlands)

    Bijlsma, S.; Boelens, H. F. M.; Hoefsloot, H. C. J.; Smilde, A. K.

    2002-01-01

    Model errors, experimental errors and instrumental noise influence the accuracy of reaction rate constant estimates obtained from spectral data recorded in time during a chemical reaction. In order to improve the accuracy, which can be divided into the precision and bias of reaction rate constant

  20. Estimating reaction rate constants: comparison between traditional curve fitting and curve resolution

    NARCIS (Netherlands)

    Bijlsma, S.; Boelens, H. F. M.; Hoefsloot, H. C. J.; Smilde, A. K.

    2000-01-01

    A traditional curve fitting (TCF) algorithm is compared with a classical curve resolution (CCR) approach for estimating reaction rate constants from spectral data obtained in time of a chemical reaction. In the TCF algorithm, reaction rate constants an estimated from the absorbance versus time data

  1. Students' Ideas about Reaction Rate and Its Relationship with Concentration or Pressure

    Science.gov (United States)

    Cakmakci, Gultekin; Leach, John; Donnelly, James

    2006-01-01

    This cross-sectional study identifies key conceptual difficulties experienced by upper secondary school and pre-service chemistry teachers (N = 191) in the area of reaction rates. Students' ideas about reaction rates were elicited through a series of written tasks and individual interviews. In this paper, students' ideas related to reaction rate…

  2. Pop-It Beads to Introduce Catalysis of Reaction Rate and Substrate Depletion Effects

    Science.gov (United States)

    Gehret, Austin U.

    2017-01-01

    A kinesthetic classroom activity was designed to help students understand enzyme activity and catalysis of reaction rate. Students served the role of enzymes by manipulating Pop-It Beads as the catalytic event. This activity illuminates the relationship between reaction rate and reaction progress by allowing students to experience first-hand the…

  3. "Depletion": A Game with Natural Rules for Teaching Reaction Rate Theory.

    Science.gov (United States)

    Olbris, Donald J.; Herzfeld, Judith

    2002-01-01

    Depletion is a game that reinforces central concepts of reaction rate theory through simulation. Presents the game with a set of follow-up questions suitable for either a quiz or discussion. Also describes student reaction to the game. (MM)

  4. Reaction rate oscillations during catalytic CO oxidation: A brief overview

    Science.gov (United States)

    Tsotsis, T. T.; Sane, R. C.

    1987-01-01

    It is not the intent here to present a comprehensive review of the dynamic behavior of the catalytic oxidation of CO. This reaction is one of the most widely studied in the field of catalysis. A review paper by Engel and Ertl has examined the basic kinetic and mechanistic aspects, and a comprehensive paper by Razon and Schmitz was recently devoted to its dynamic behavior. Those interested in further study of the subject should consult these reviews and a number of general review papers on catalytic reaction dynamics. The goal is to present a brief overview of certain interesting aspects of the dynamic behavior of this reaction and to discuss a few questions and issues, which are still the subject of study and debate.

  5. First measurement of the 34S(p ,γ )35Cl reaction rate through indirect methods for presolar nova grains

    Science.gov (United States)

    Gillespie, S. A.; Parikh, A.; Barton, C. J.; Faestermann, T.; José, J.; Hertenberger, R.; Wirth, H.-F.; de Séréville, N.; Riley, J. E.; Williams, M.

    2017-08-01

    Sulphur isotopic ratio measurements may help to establish the astrophysical sites in which certain presolar grains were formed. Nova model predictions of the 34S/32S ratio are, however, unreliable due to the lack of an experimental 34S(p ,γ )35Cl reaction rate. To this end, we have measured the 34S(3He,d )35Cl reaction at 20 MeV using a high resolution quadrupole-dipole-dipole-dipole magnetic spectrograph. Twenty-two levels over 6.2 MeV affect nucleosynthesis predictions by less than a factor of 1.4, and predict a 34S/32S isotopic ratio of 0.014-0.017. Since recent type II supernova models predict 34S/32S=0.026 -0.053 , the 34S/32S isotopic ratio may be used, in conjunction with other isotopic signatures, to distinguish presolar grains from oxygen-neon nova and type II supernova origin. Our results address a key nuclear physics uncertainty on which recent considerations discounting the nova origin of several grains depend.

  6. Rate constants of reactions of {kappa}-carrageenan with hydrated electron and hydroxyl radical

    Energy Technology Data Exchange (ETDEWEB)

    Abad, L.V. [Nuclear Professional School, School of Engineering Laboratory, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Philippine Nuclear Research Institute, Commonwealth Avenue, Diliman, Quezon City (Philippines)], E-mail: lvabad@pnri.dost.gov.ph; Saiki, S.; Kudo, H.; Muroya, Y.; Katsumura, Y. [Nuclear Professional School, School of Engineering Laboratory, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Rosa, A.M. de la [Philippine Nuclear Research Institute, Commonwealth Avenue, Diliman, Quezon City (Philippines)

    2007-12-15

    The rate constants for the reactions of {kappa}-carrageenan with hydrated electron and hydroxyl radical was investigated by pulse radiolysis and laser photolysis. The kinetics of the reaction of hydrated electron indicates no seeming reaction with {kappa}-carrageenan. On the other hand, hydroxyl radical reacts very rapidly with {kappa}-carrageenan at a rate constant of approximately 1.2 x 10{sup 9} M{sup -1} s{sup -1}. This rate constant varies with pH.

  7. Reaction rates and neutron spectra in the FFTF at full power

    Energy Technology Data Exchange (ETDEWEB)

    Wootan, D.W.; Rawlins, J.A.; Dobbin, K.D.

    1984-05-01

    Results from the HP irradiation test have been shown to reduce uncertainties associated with calculation of axial and radial flux and reaction rate distributions, flux perturbations due to core heterogeneities, neutron flux and reaction rates outside the fuel region, activation of structural components and sodium, and fuel burnup. Improved knowledge of reaction rates (hence burnup, power and flux distributions) is expected to result in better prediction of the performance of experiments irradiated in FFTF.

  8. for the inference of Furan combustion reaction rate

    KAUST Repository

    Long, Quan

    2016-01-06

    We carry out the design of experiments for the identification of the reaction parameters in Furan combustion. The lacks of information on the true value of the control parameters, specifically, the initial temperature and the initial TBHP concentration, are considered in the design procedure by errors-invariables models. We use two types of observables. The first is a scaler observable, i.e., half decay time of the [TBHP]. The second is the time history of the concentration.

  9. Rate coefficients for hydrogen abstraction reaction of pinonaldehyde ...

    Indian Academy of Sciences (India)

    Abstract. The kinetics of the reaction between pinonaldehyde (C10H16O2) and Cl atom were studied using high level ab initio G3(MP2) and DFT based MPWB1K/6-31+G(d) and MPW1K/6-31+G(d) levels of theo- ries coupled with Conventional Transition State Theory in the temperature range between 200 and 400 K. The.

  10. Effects of salt concentration on the reaction rate of Glc with amino acids, peptides, and proteins.

    Science.gov (United States)

    Yamaguchi, Keiko; Noumi, Yuri; Nakajima, Katsumi; Nagatsuka, Chiharu; Aizawa, Haruko; Nakawaki, Rie; Mizude, Eri; Otsuka, Yuzuru; Homma, Takeshi; Chuyen, Nguyen Van

    2009-11-01

    The reaction between the amino group and the carbonyl group is important in food quality control. Furthermore, advanced glycation end products from foods are considered to relate to aging and diabetes. Thus, it is important to control this reaction. In this study, we investigated the effects of salt concentration on the rates of browning reaction of amino acid, peptides, and proteins. A high concentration of sodium chloride retarded the reaction rate of Glc with amino acids as measured with the absorbance at 470 nm, but did not change the browning rate of Glc with peptides. On the other hand, sodium chloride retarded the browning reaction rate of proteins as measured with polymerization degree or by the loss of Lys. It is hoped that the results of this study will be applied in the control of amino-carbonyl reaction rates in the food industry.

  11. Metabolic control analysis of biochemical pathways based on a thermokinetic description of reaction rates

    DEFF Research Database (Denmark)

    Nielsen, Jens Bredal

    1997-01-01

    of the thermokinetic description of reaction rates to include the influence of effecters. Here the reaction rate is written as a linear function of the logarithm of the metabolite concentrations. With this type of rate function it is shown that the approach of Delgado and Liao [Biochem. J. (1992) 282, 919-927] can......Metabolic control analysis is a powerful technique for the evaluation of flux control within biochemical pathways. Its foundation is the elasticity coefficients and the flux control coefficients (FCCs). On the basis of a thermokinetic description of reaction rates it is here shown...... that the elasticity coefficients can be calculated directly from the pool levels of metabolites at steady state. The only requirement is that one thermodynamic parameter be known, namely the reaction affinity at the intercept of the tangent in the inflection point of the curve of reaction rate against reaction...

  12. Charge state distribution of {sup 16}O from the {sup 4}He({sup 12}C,{sup 16}O)γ reaction of astrophysical interest studied both experimentally and theoretically

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Shengjin, E-mail: liusj@ihep.ac.cn [Institute of High Energy Physics, China Academy of Science, 19B YuquanLu, Shijingshan, Beijing 100049 (China); Department of Physics, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan); Sakurai, Makoto [Department of Physics, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan); Sagara, Kenshi; Teranishi, Takashi; Fujita, Kunihiro; Yamaguchi, Hiroyuki; Matsuda, Sayaka; Mitsuzumi, Tatsuki; Iwazaki, Makoto; Rosary, Mariya T. [Department of Physics, Kyushu University, 6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581 (Japan); Kato, Daiji [Fusion Systems Research Division, National Institute for Fusion Science, 322-6 Oroshi-cho, Toki, Gifu 509-5292 (Japan); Tolstikhina, I.Yu. [P.N. Lebedev Physical Institute, Leninskii pr. 53, Moscow 119991 (Russian Federation)

    2014-06-01

    In astrophysics, {sup 4}He({sup 12}C,{sup 16}O)γ reaction places an important role. At Kyushu University Tandem accelerator Laboratory (KUTL), the measurement of {sup 4}He({sup 12}C,{sup 16}O)γ cross section is in progress in the energy range of astrophysical nuclear reaction. Since the charge state of product {sup 16}O ions after passing through the gas target is spread and only one charge state can be measured at terminal detector, it is necessary to know the charge state distribution of {sup 16}O ions passing through the He gas target precisely. Here, we report the charge state distribution of the {sup 16}O recoils both experimentally and theoretically. Experimentally, we measured the equilibrium charge state distribution of {sup 16}O ions in the windowless helium gas target with the beam energy of primary {sup 16}O ions at 7.2, 4.5, and 3.45 MeV at KUTL. The measured results showed a Gaussian distribution for the charge state fraction. Theoretically, we proposed a framework for the charge state distribution study. Charge state distribution was computed by solving a set of differential equations including a series of charge exchange cross sections. For the ionization cross section, plane-wave Born approximation was applied and modified by taking target atomic screening as a function of momentum transfer into account. For the capture cross section, continuum distorted wave approximation was applied and the influence of the gas target density was taken into account in the process of electron capture. Using above charge exchange cross sections, the charge state evolution was simulated. According to the equilibrium distribution, we compared the theoretical calculation to the experimental data. After taking into account the density effects in the charge exchange process, the theoretical charge state distributions shows a good agreement with the experimental data. Both experimental and theoretical results are useful to understand the charge fraction of recoil oxygen

  13. From cutting-edge pointwise cross-section to groupwise reaction rate: A primer

    Directory of Open Access Journals (Sweden)

    Sublet Jean-Christophe

    2017-01-01

    Full Text Available The nuclear research and development community has a history of using both integral and differential experiments to support accurate lattice-reactor, nuclear reactor criticality and shielding simulations, as well as verification and validation efforts of cross sections and emitted particle spectra. An important aspect to this type of analysis is the proper consideration of the contribution of the neutron spectrum in its entirety, with correct propagation of uncertainties and standard deviations derived from Monte Carlo simulations, to the local and total uncertainty in the simulated reactions rates (RRs, which usually only apply to one application at a time. This paper identifies deficiencies in the traditional treatment, and discusses correct handling of the RR uncertainty quantification and propagation, including details of the cross section components in the RR uncertainty estimates, which are verified for relevant applications. The methodology that rigorously captures the spectral shift and cross section contributions to the uncertainty in the RR are discussed with quantified examples that demonstrate the importance of the proper treatment of the spectrum profile and cross section contributions to the uncertainty in the RR and subsequent response functions. The recently developed inventory code FISPACT-II, when connected to the processed nuclear data libraries TENDL-2015, ENDF/B-VII.1, JENDL-4.0u or JEFF-3.2, forms an enhanced multi-physics platform providing a wide variety of advanced simulation methods for modelling activation, transmutation, burnup protocols and simulating radiation damage sources terms. The system has extended cutting-edge nuclear data forms, uncertainty quantification and propagation methods, which have been the subject of recent integral and differential, fission, fusion and accelerators validation efforts. The simulation system is used to accurately and predictively probe, understand and underpin a modern and

  14. Error Rate Comparison during Polymerase Chain Reaction by DNA Polymerase

    Directory of Open Access Journals (Sweden)

    Peter McInerney

    2014-01-01

    Full Text Available As larger-scale cloning projects become more prevalent, there is an increasing need for comparisons among high fidelity DNA polymerases used for PCR amplification. All polymerases marketed for PCR applications are tested for fidelity properties (i.e., error rate determination by vendors, and numerous literature reports have addressed PCR enzyme fidelity. Nonetheless, it is often difficult to make direct comparisons among different enzymes due to numerous methodological and analytical differences from study to study. We have measured the error rates for 6 DNA polymerases commonly used in PCR applications, including 3 polymerases typically used for cloning applications requiring high fidelity. Error rate measurement values reported here were obtained by direct sequencing of cloned PCR products. The strategy employed here allows interrogation of error rate across a very large DNA sequence space, since 94 unique DNA targets were used as templates for PCR cloning. The six enzymes included in the study, Taq polymerase, AccuPrime-Taq High Fidelity, KOD Hot Start, cloned Pfu polymerase, Phusion Hot Start, and Pwo polymerase, we find the lowest error rates with Pfu, Phusion, and Pwo polymerases. Error rates are comparable for these 3 enzymes and are >10x lower than the error rate observed with Taq polymerase. Mutation spectra are reported, with the 3 high fidelity enzymes displaying broadly similar types of mutations. For these enzymes, transition mutations predominate, with little bias observed for type of transition.

  15. Assessment of adverse reaction rates during gadoteridol-enhanced MR imaging in 28,078 patients.

    Science.gov (United States)

    Morgan, Desiree E; Spann, J Stephen; Lockhart, Mark E; Winningham, Beth; Bolus, David N

    2011-04-01

    To determine adverse reaction rates in a tertiary care clinical setting after adoption of gadoteridol as the institutional routine magnetic resonance (MR) imaging contrast agent. With institutional review board approval, informed consent waiver, and HIPAA compliance, a prospective observational study of 28 078 patients who underwent intravenous gadoteridol-enhanced MR imaging from July 2007 to December 2009 was performed. Reactions were recorded by technologists who noted types of reactions, method of injection, and treatment. Reactions were classified as mild, moderate, or severe per American College of Radiology definitions. Comparisons of reaction rates with dose and method of injection were analyzed with the Fisher exact and χ(2) tests. Overall reaction rate was 0.666% (187 patients), including 177 mild, six moderate, and four severe reactions. Treatment was given in 27 patients (14.4%). The most frequent reaction was nausea (and/or vomiting) in 149 patients (79.7% of patients with any adverse reaction, 0.530% of overall population). Method of injection did not affect reaction rate or severity. There was no difference in type or severity of reactions in comparison of patients receiving half the dose versus patients receiving the standard dose (P = .33-.75). The observed adverse reaction rate to gadoteridol was lower than previously reported. Specifically, the rate of nausea (0.530%) was less than half the rate (1.4%) in clinical trials of 1251 patients, leading to FDA approval in 1992. Rates of adverse reactions for this macrocyclic contrast agent are comparable to those published for linear gadolinium-based contrast agents. © RSNA, 2011.

  16. Excitation of compound states in the subsystems as indirect tool in nuclear astrophysics

    Directory of Open Access Journals (Sweden)

    Tribble R.E.

    2010-03-01

    Full Text Available Astrophysical reactions proceeding through compound states represent one of the crucial part of nuclear astrophysics. However, due to the presence of the Coulomb barrier, it is often very difficult or even impossible to obtain the astrophysical S (E factor from measurements in the laboratory at astrophysically relevant energies. The Trojan Horse method (THM provides a unique tool to obtain the information about resonant astrophysical reactions at astrophysically relevant energies. Here the theory and application of the THM for the resonant reactions is addressed.

  17. Effect of temperature oscillation on chemical reaction rates in the atmosphere

    Science.gov (United States)

    Eberstein, I. J.

    1974-01-01

    The effect of temperature fluctuations on atmospheric ozone chemistry is examined by considering the Chapman photochemical theory of ozone transport to calculate globally averaged ozone production rates from mean reaction rates, activation energies, and recombination processes.

  18. Stellar Astrophysics with Arcus

    Science.gov (United States)

    Brickhouse, Nancy S.; Huenemoerder, David P.; Wolk, Scott; Schulz, Norbert; Foster, Adam; Brenneman, Laura; Poppenhaeger, Katja; Arcus Team

    2018-01-01

    The Arcus mission is now in Phase A of the NASA Medium-Class Explorer competition. We present here the Arcus science case for stellar astrophysics. With spectral resolving power of at least 2500 and effective area greater than 400 cm^2, Arcus will measure new diagnostic lines, e.g. for H- and He-like ions of oxygen and other elements. Weak dielectronic recombination lines will provide sensitive measurements of temperature to test stellar coronal heating models. Arcus will also resolve the coronal and accretion line components in young accreting stars, allowing detailed studies of accretion shocks and their post-shock behavior. Arcus can resolve line shapes and variability in hot star winds to study inhomogeneities and dynamics of wind structure. Such profiles will provide an independent measure of mass loss rates, for which theoretical and observational discrepancies can reach an order of magnitude. Arcus will also study exoplanet atmospheres through X-ray absorption, determing their extent and composition.

  19. Reaction rate constants of HO2 + O3 in the temperature range 233-400 K

    Science.gov (United States)

    Wang, Xiuyan; Suto, Masako; Lee, L. C.

    1988-01-01

    The reaction rate constants of HO2 + O3 were measured in the temperature range 233-400 K using a discharge flow system with photofragment emission detection. In the range 233-253 K, the constants are approximately a constant value, and then increase with increasing temperature. This result suggests that the reaction may have two different channels. An expression representing the reaction rate constants is presented.

  20. Putting Reaction Rates and Collision Theory in the Hands of Your Students.

    Science.gov (United States)

    Evenson, Andy

    2002-01-01

    Describes a simulation that can be used to give concrete analogies of collision theory and the factors that affect reaction rates including temperature, concentration, catalyst, and molecular orientation. The simulation works best if done as an introduction to the concepts to help prevent misconceptions about reaction rates and collision theory.…

  1. Rate of reaction of dimethylmercury with oxygen atoms in the gas phase

    DEFF Research Database (Denmark)

    Egsgaard, Helge

    1986-01-01

    The rate constant for the reaction of atomic oxygen (O(3P)) with dimethylmercury has been measured at room temperature at a pressure of about 1 Torr using a fast flow system with electron paramagnetic resonance and mass spectrometric detection. Some reaction products were identified. The rate...

  2. Astrophysical Hydrodynamics An Introduction

    CERN Document Server

    Shore, Steven N

    2007-01-01

    This latest edition of the proven and comprehensive treatment on the topic -- from the bestselling author of ""Tapestry of Modern Astrophysics"" -- has been updated and revised to reflect the newest research results. Suitable for AS0000 and AS0200 courses, as well as advanced astrophysics and astronomy lectures, this is an indispensable theoretical backup for studies on celestial body formation and astrophysics. Includes exercises with solutions.

  3. Modules for Experiments in Stellar Astrophysics (MESA)

    Science.gov (United States)

    Paxton, Bill; Bildsten, Lars; Dotter, Aaron; Herwig, Falk; Lesaffre, Pierre; Timmes, Frank

    2011-01-01

    Stellar physics and evolution calculations enable a broad range of research in astrophysics. Modules for Experiments in Stellar Astrophysics (MESA) is a suite of open source, robust, efficient, thread-safe libraries for a wide range of applications in computational stellar astrophysics. A one-dimensional stellar evolution module, MESAstar, combines many of the numerical and physics modules for simulations of a wide range of stellar evolution scenarios ranging from very low mass to massive stars, including advanced evolutionary phases. MESAstar solves the fully coupled structure and composition equations simultaneously. It uses adaptive mesh refinement and sophisticated timestep controls, and supports shared memory parallelism based on OpenMP. State-of-the-art modules provide equation of state, opacity, nuclear reaction rates, element diffusion data, and atmosphere boundary conditions. Each module is constructed as a separate Fortran 95 library with its own explicitly defined public interface to facilitate independent development. Several detailed examples indicate the extensive verification and testing that is continuously performed and demonstrate the wide range of capabilities that MESA possesses. These examples include evolutionary tracks of very low mass stars, brown dwarfs, and gas giant planets to very old ages; the complete evolutionary track of a 1 M sun star from the pre-main sequence (PMS) to a cooling white dwarf; the solar sound speed profile; the evolution of intermediate-mass stars through the He-core burning phase and thermal pulses on the He-shell burning asymptotic giant branch phase; the interior structure of slowly pulsating B Stars and Beta Cepheids; the complete evolutionary tracks of massive stars from the PMS to the onset of core collapse; mass transfer from stars undergoing Roche lobe overflow; and the evolution of helium accretion onto a neutron star. MESA can be downloaded from the project Web site (http://mesa.sourceforge.net/).

  4. Particle Physics & Astrophysics (PPA)

    Data.gov (United States)

    Federal Laboratory Consortium — Scientists at SLAC's Particle Physics and Astrophysics develop and utilize unique instruments from underground to outer space to explore the ultimate laws of nature...

  5. Error Rate Comparison during Polymerase Chain Reaction by DNA Polymerase

    OpenAIRE

    Peter McInerney; Paul Adams; Masood Z. Hadi

    2014-01-01

    As larger-scale cloning projects become more prevalent, there is an increasing need for comparisons among high fidelity DNA polymerases used for PCR amplification. All polymerases marketed for PCR applications are tested for fidelity properties (i.e., error rate determination) by vendors, and numerous literature reports have addressed PCR enzyme fidelity. Nonetheless, it is often difficult to make direct comparisons among different enzymes due to numerous methodological and analytical differe...

  6. The Impact of Nuclear Reaction Rate Uncertainties on the Evolution of Core-collapse Supernova Progenitors

    Science.gov (United States)

    Fields, C. E.; Timmes, F. X.; Farmer, R.; Petermann, I.; Wolf, William M.; Couch, S. M.

    2018-02-01

    We explore properties of core-collapse supernova progenitors with respect to the composite uncertainties in the thermonuclear reaction rates by coupling the probability density functions of the reaction rates provided by the STARLIB reaction rate library with MESA stellar models. We evolve 1000 models of 15{M}ȯ from the pre-main sequence to core O-depletion at solar and subsolar metallicities for a total of 2000 Monte Carlo stellar models. For each stellar model, we independently and simultaneously sample 665 thermonuclear reaction rates and use them in a MESA in situ reaction network that follows 127 isotopes from 1H to 64Zn. With this framework we survey the core mass, burning lifetime, composition, and structural properties at five different evolutionary epochs. At each epoch we measure the probability distribution function of the variations of each property and calculate Spearman rank-order correlation coefficients for each sampled reaction rate to identify which reaction rate has the largest impact on the variations on each property. We find that uncertainties in the reaction rates of {}14{{N}}{({{p}},γ )}15{{O}}, triple-α, {}12{{C}}{(α ,γ )}16{{O}}, 12C(12C,p)23Na, 12C(16O, p)27Al, 16O(16O,n)31S, 16O(16O, p)31P, and 16O(16O,α)28Si dominate the variations of the properties surveyed. We find that variations induced by uncertainties in nuclear reaction rates grow with each passing phase of evolution, and at core H-, He-depletion they are of comparable magnitude to the variations induced by choices of mass resolution and network resolution. However, at core C-, Ne-, and O-depletion, the reaction rate uncertainties can dominate the variation, causing uncertainty in various properties of the stellar model in the evolution toward iron core-collapse.

  7. The effect of temperature fluctuations of reaction rate constants in turbulent reacting flows

    Science.gov (United States)

    Chinitz, W.; Antaki, P. J.; Kassar, G. M.

    1981-01-01

    Current models of turbulent reacting flows frequently use Arrhenius reaction rate constants obtained from static or laminar flow theory and/or experiments, or from best fits of static, laminar, and turbulent data. By treating the reaction rate constant as a continuous random variable which is temperature-dependent, the present study assesses the effect of turbulent temperature fluctuations on the reaction rate constant. This model requires that a probability density function (PDF) describing the nature of the fluctuations be specified. Three PDFs are examined: the clipped Gaussian, the beta PDF, and the ramp model. All the models indicate that the reaction rate constant is greater in a turbulent flow field than in an equivalent laminar flow. In addition, an amplification ratio, which is the ratio of the turbulent rate constant to the laminar rate constant, is defined and its behavior as a function of the mean temperature fluctuations is described

  8. Chiral polymerization in open systems from chiral-selective reaction rates.

    Science.gov (United States)

    Gleiser, Marcelo; Nelson, Bradley J; Walker, Sara Imari

    2012-08-01

    We investigate the possibility that prebiotic homochirality can be achieved exclusively through chiral-selective reaction rate parameters without any other explicit mechanism for chiral bias. Specifically, we examine an open network of polymerization reactions, where the reaction rates can have chiral-selective values. The reactions are neither autocatalytic nor do they contain explicit enantiomeric cross-inhibition terms. We are thus investigating how rare a set of chiral-selective reaction rates needs to be in order to generate a reasonable amount of chiral bias. We quantify our results adopting a statistical approach: varying both the mean value and the rms dispersion of the relevant reaction rates, we show that moderate to high levels of chiral excess can be achieved with fairly small chiral bias, below 10%. Considering the various unknowns related to prebiotic chemical networks in early Earth and the dependence of reaction rates to environmental properties such as temperature and pressure variations, we argue that homochirality could have been achieved from moderate amounts of chiral selectivity in the reaction rates.

  9. Astronomy and astrophysics

    National Research Council Canada - National Science Library

    National Research Council Staff

    1988-01-01

    ... for the Decades 1995 to 2015 Astronomy and Astrophysics Task Group on Astronomy and Astrophysics Space Science Board Commission on Physical Sciences, Mathematics, and Resources National Research Council NATIONAL ACADEMY PRESS Washington, D.C. 1988 Copyrightoriginal retained, the be not from cannot book, paper original however, for version formatting, author...

  10. Steady and nonsteady rates of reaction in a heterogeneously catalyzed reaction: Oxidation of CO on platinum, experiments and simulations

    Science.gov (United States)

    Ehsasi, M.; Matloch, M.; Frank, O.; Block, J. H.; Christmann, K.; Rys, F. S.; Hirschwald, W.

    1989-10-01

    The rate of reaction for oxidation of CO over (210) and (111) single-crystal surfaces of platinum has been studied as a function of reactant pressures (PO2,PCO) and sample temperature (T), both experimentally and by computer simulation. Experimental results on both surfaces show regions with a steady high rate of reaction followed by a nonsteady transition region and, at high CO pressures, a region with low reactivity caused by CO poisoning of the surface. At constant sample temperature, the transition region can be narrow and depends critically on the ratio of the gas phase concentration of reactants (PCO/PO2). The temperature dependences of the experimental data indicate that the critical ratio and the details for the occurrence of CO poisoning are strongly affected by surface processes such as adsorption, desorption, and diffusion ordering and reconstruction phenomena. A computer simulation model of the Langmuir-Hinshelwood surface reaction as developed by Ziff et al. was used for the simulation of the reaction under flow conditions. The initial fair agreement between this model and the experiment can be significantly improved if processes such as adsorption, desorption, and diffusion are taken into account in an extended simulation model which in turn provides an insight into the kinetics of adsorbate poisoning and the effect of adsorbate-induced processes on the reaction.

  11. Estimation of the prevalence and rate of acute transfusion reactions occurring in Windhoek, Namibia

    Science.gov (United States)

    Meza, Benjamin P.L.; Lohrke, Britta; Wilkinson, Robert; Pitman, John P.; Shiraishi, Ray W.; Bock, Naomi; Lowrance, David W.; Kuehnert, Matthew J.; Mataranyika, Mary; Basavaraju, Sridhar V.

    2014-01-01

    Background Acute transfusion reactions are probably common in sub-Saharan Africa, but transfusion reaction surveillance systems have not been widely established. In 2008, the Blood Transfusion Service of Namibia implemented a national acute transfusion reaction surveillance system, but substantial under-reporting was suspected. We estimated the actual prevalence and rate of acute transfusion reactions occurring in Windhoek, Namibia. Methods The percentage of transfusion events resulting in a reported acute transfusion reaction was calculated. Actual percentage and rates of acute transfusion reactions per 1,000 transfused units were estimated by reviewing patients’ records from six hospitals, which transfuse >99% of all blood in Windhoek. Patients’ records for 1,162 transfusion events occurring between 1st January – 31st December 2011 were randomly selected. Clinical and demographic information were abstracted and Centers for Disease Control and Prevention National Healthcare Safety Network criteria were applied to categorize acute transfusion reactions1. Results From January 1 – December 31, 2011, there were 3,697 transfusion events (involving 10,338 blood units) in the selected hospitals. Eight (0.2%) acute transfusion reactions were reported to the surveillance system. Of the 1,162 transfusion events selected, medical records for 785 transfusion events were analysed, and 28 acute transfusion reactions were detected, of which only one had also been reported to the surveillance system. An estimated 3.4% (95% confidence interval [CI]: 2.3–4.4) of transfusion events in Windhoek resulted in an acute transfusion reaction, with an estimated rate of 11.5 (95% CI: 7.6–14.5) acute transfusion reactions per 1,000 transfused units. Conclusion The estimated actual rate of acute transfusion reactions is higher than the rate reported to the national haemovigilance system. Improved surveillance and interventions to reduce transfusion-related morbidity and mortality

  12. Temperature-Dependent Rate Coefficients for the Reaction of CH2OO with Hydrogen Sulfide.

    Science.gov (United States)

    Smith, Mica C; Chao, Wen; Kumar, Manoj; Francisco, Joseph S; Takahashi, Kaito; Lin, Jim Jr-Min

    2017-02-09

    The reaction of the simplest Criegee intermediate CH 2 OO with hydrogen sulfide was measured with transient UV absorption spectroscopy in a temperature-controlled flow reactor, and bimolecular rate coefficients were obtained from 278 to 318 K and from 100 to 500 Torr. The average rate coefficient at 298 K and 100 Torr was (1.7 ± 0.2) × 10 -13 cm 3 s -1 . The reaction was found to be independent of pressure and exhibited a weak negative temperature dependence. Ab initio quantum chemistry calculations of the temperature-dependent reaction rate coefficient at the QCISD(T)/CBS level are in reasonable agreement with the experiment. The reaction of CH 2 OO with H 2 S is 2-3 orders of magnitude faster than the reaction with H 2 O monomer. Though rates of CH 2 OO scavenging by water vapor under atmospheric conditions are primarily controlled by the reaction with water dimer, the H 2 S loss pathway will be dominated by the reaction with monomer. The agreement between experiment and theory for the CH 2 OO + H 2 S reaction lends credence to theoretical descriptions of other Criegee intermediate reactions that cannot easily be probed experimentally.

  13. Viscosity Dependence of Some Protein and Enzyme Reaction Rates: Seventy-Five Years after Kramers.

    Science.gov (United States)

    Sashi, Pulikallu; Bhuyan, Abani K

    2015-07-28

    Kramers rate theory is a milestone in chemical reaction research, but concerns regarding the basic understanding of condensed phase reaction rates of large molecules in viscous milieu persist. Experimental studies of Kramers theory rely on scaling reaction rates with inverse solvent viscosity, which is often equated with the bulk friction coefficient based on simple hydrodynamic relations. Apart from the difficulty of abstraction of the prefactor details from experimental data, it is not clear why the linearity of rate versus inverse viscosity, k ∝ η(-1), deviates widely for many reactions studied. In most cases, the deviation simulates a power law k ∝ η(-n), where the exponent n assumes fractional values. In rate-viscosity studies presented here, results for two reactions, unfolding of cytochrome c and cysteine protease activity of human ribosomal protein S4, show an exceedingly overdamped rate over a wide viscosity range, registering n values up to 2.4. Although the origin of this extraordinary reaction friction is not known at present, the results indicate that the viscosity exponent need not be bound by the 0-1 limit as generally suggested. For the third reaction studied here, thermal dissociation of CO from nativelike cytochrome c, the rate-viscosity behavior can be explained using Grote-Hynes theory of time-dependent friction in conjunction with correlated motions intrinsic to the protein. Analysis of the glycerol viscosity-dependent rate for the CO dissociation reaction in the presence of urea as the second variable shows that the protein stabilizing effect of subdenaturing amounts of urea is not affected by the bulk viscosity. It appears that a myriad of factors as diverse as parameter uncertainty due to the difficulty of knowing the exact reaction friction and both mode and consequences of protein-solvent interaction work in a complex manner to convey as though Kramers rate equation is not absolute.

  14. A mesoscopic reaction rate model for shock initiation of multi-component PBX explosives.

    Science.gov (United States)

    Liu, Y R; Duan, Z P; Zhang, Z Y; Ou, Z C; Huang, F L

    2016-11-05

    The primary goal of this research is to develop a three-term mesoscopic reaction rate model that consists of a hot-spot ignition, a low-pressure slow burning and a high-pressure fast reaction terms for shock initiation of multi-component Plastic Bonded Explosives (PBX). Thereinto, based on the DZK hot-spot model for a single-component PBX explosive, the hot-spot ignition term as well as its reaction rate is obtained through a "mixing rule" of the explosive components; new expressions for both the low-pressure slow burning term and the high-pressure fast reaction term are also obtained by establishing the relationships between the reaction rate of the multi-component PBX explosive and that of its explosive components, based on the low-pressure slow burning term and the high-pressure fast reaction term of a mesoscopic reaction rate model. Furthermore, for verification, the new reaction rate model is incorporated into the DYNA2D code to simulate numerically the shock initiation process of the PBXC03 and the PBXC10 multi-component PBX explosives, and the numerical results of the pressure histories at different Lagrange locations in explosive are found to be in good agreements with previous experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

    Science.gov (United States)

    Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.

    1984-01-01

    The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

  16. Comparing transfusion reaction rates for various plasma types: a systematic review and meta-analysis/regression.

    Science.gov (United States)

    Saadah, Nicholas H; van Hout, Fabienne M A; Schipperus, Martin R; le Cessie, Saskia; Middelburg, Rutger A; Wiersum-Osselton, Johanna C; van der Bom, Johanna G

    2017-09-01

    We estimated rates for common plasma-associated transfusion reactions and compared reported rates for various plasma types. We performed a systematic review and meta-analysis of peer-reviewed articles that reported plasma transfusion reaction rates. Random-effects pooled rates were calculated and compared between plasma types. Meta-regression was used to compare various plasma types with regard to their reported plasma transfusion reaction rates. Forty-eight studies reported transfusion reaction rates for fresh-frozen plasma (FFP; mixed-sex and male-only), amotosalen INTERCEPT FFP, methylene blue-treated FFP, and solvent/detergent-treated pooled plasma. Random-effects pooled average rates for FFP were: allergic reactions, 92/10 5 units transfused (95% confidence interval [CI], 46-184/10 5 units transfused); febrile nonhemolytic transfusion reactions (FNHTRs), 12/10 5 units transfused (95% CI, 7-22/10 5 units transfused); transfusion-associated circulatory overload (TACO), 6/10 5 units transfused (95% CI, 1-30/10 5 units transfused); transfusion-related acute lung injury (TRALI), 1.8/10 5 units transfused (95% CI, 1.2-2.7/10 5 units transfused); and anaphylactic reactions, 0.8/10 5 units transfused (95% CI, 0-45.7/10 5 units transfused). Risk differences between plasma types were not significant for allergic reactions, TACO, or anaphylactic reactions. Methylene blue-treated FFP led to fewer FNHTRs than FFP (risk difference = -15.3 FNHTRs/10 5 units transfused; 95% CI, -24.7 to -7.1 reactions/10 5 units transfused); and male-only FFP led to fewer cases of TRALI than mixed-sex FFP (risk difference = -0.74 TRALI/10 5 units transfused; 95% CI, -2.42 to -0.42 injuries/10 5 units transfused). Meta-regression demonstrates that the rate of FNHTRs is lower for methylene blue-treated compared with FFP, and the rate of TRALI is lower for male-only than for mixed-sex FFP; whereas no significant differences are observed between plasma types for allergic reactions, TACO

  17. Sensitivity study of explosive nucleosynthesis in type Ia supernovae: Modification of individual thermonuclear reaction rates

    Science.gov (United States)

    Bravo, Eduardo; Martínez-Pinedo, Gabriel

    2012-05-01

    Background: Type Ia supernovae contribute significantly to the nucleosynthesis of many Fe-group and intermediate-mass elements. However, the robustness of nucleosynthesis obtained via models of this class of explosions has not been studied in depth until now.Purpose: We explore the sensitivity of the nucleosynthesis resulting from thermonuclear explosions of massive white dwarfs with respect to uncertainties in nuclear reaction rates. We put particular emphasis on indentifying the individual reactions rates that most strongly affect the isotopic products of these supernovae.Method: We have adopted a standard one-dimensional delayed detonation model of the explosion of a Chandrasekhar-mass white dwarf and have postprocessed the thermodynamic trajectories of every mass shell with a nucleosynthetic code to obtain the chemical composition of the ejected matter. We have considered increases (decreases) by a factor of 10 on the rates of 1196 nuclear reactions (simultaneously with their inverse reactions), repeating the nucleosynthesis calculations after modification of each reaction rate pair. We have computed as well hydrodynamic models for different rates of the fusion reactions of 12C and of 16O. From the calculations we have selected the reactions that have the largest impact on the supernova yields, and we have computed again the nucleosynthesis using two or three alternative prescriptions for their rates, taken from the JINA REACLIB database. For the three reactions with the largest sensitivity we have analyzed as well the temperature ranges where a modification of their rates has the strongest effect on nucleosynthesis.Results: The nucleosynthesis resulting from the type Ia supernova models is quite robust with respect to variations of nuclear reaction rates, with the exception of the reaction of fusion of two 12C nuclei. The energy of the explosion changes by less than ˜4% when the rates of the reactions 12C+12C or 16O+16O are multiplied by a factor of ×10 or

  18. Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3

    NARCIS (Netherlands)

    Nyman, G.; Harrevelt, R. van; Manthe, U.

    2007-01-01

    Accurate quantum-mechanical results for thermodynamic data, cumulative reaction probabilities (for J = 0), thermal rate constants, and kinetic isotope effects for the three isotopic reactions H-2 + CH3 -> CH4 + H, HD + CH3 -> CH4 + D, and D-2 + CH3 -> CH3D + D are presented. The calculations are

  19. Capture cross-section and rate of the 14 C (n, γ) 15 C reaction from ...

    Indian Academy of Sciences (India)

    We calculate the Coulomb dissociation of 15C on a Pb target at 68 MeV/u incident beam energy within the fully quantum mechanical distorted wave Born approximation formalism of breakup reactions. The capture cross-section and the subsequent rate of the 14C(, )15C reaction are calculated from the ...

  20. Study of the ( p, γ) and ( α, γ) reactions for 96,98,104Ru and 112,114,116Sn at astrophysically relevant energies

    Science.gov (United States)

    Bajpeyi, Awanish; Shukla, A.; Koning, A. J.; Åberg, Sven

    2017-05-01

    Cross section and S factor of the proton- and alpha-induced reactions have been studied for the Ruthenium and tin isotopes in the effective energy range, i.e. Gamow window. These reactions are important for developing the understanding for nucleosynthesis, particularly for the synthesis of p nuclei ( p process). In this work, cross sections and S factor have been calculated through TALYS in Hauser-Feshbach formalism using nuclear densities calculated in relativistic mean field (RMF) formalism. Calculated results of cross sections, S factor and nuclear structure have been compared with existing theoretical as well as experimental results available and are found to be in good agreement.

  1. Resonance strength measurement at astrophysical energies: The {sup 17}O(p,α){sup 14}N reaction studied via Trojan Horse Method

    Energy Technology Data Exchange (ETDEWEB)

    Sergi, M. L., E-mail: sergi@lns.infn.it; La Cognata, M.; Pizzone, R. G. [INFN, Laboratori Nazionali del Sud, Catania (Italy); Spitaleri, C. [INFN, Laboratori Nazionali del Sud, Catania (Italy); Dipartimento di Fisica e Astronomia, Università degli studi di Catania, Catania (Italy); Lamia, L.; Rapisarda, G. G. [Dipartimento di Fisica e Astronomia, Università degli studi di Catania, Catania (Italy); Mukhamedzhanov, A. [Cyclotron Institute, Texas A& M University, College Station, Texas 77843 (United States); Irgaziev, B. [GIK Institute of Engineering Sciences and Technology, Topi, Districti Swabi, Khyber Pakhtunkhwa (Pakistan); Tang, X. D.; Wiescher, M. [Department of Physics, Joint Institute for Nuclear Astrophysics, University of Notre Dame, Notre Dame 46556, Indiana (United States); Mrazek, J.; Kroha, V. [Nuclear Physics Institute of ASCR, Rez (Czech Republic)

    2015-10-15

    In recent years, the Trojan Horse Method (THM) has been used to investigate the low-energy cross sections of proton-induced reactions on {sup 17}O nuclei, overcoming extrapolation procedures and enhancement effects due to electron screening. We will report on the indirect study of the {sup 17}O(p,α){sup 14}N reaction via the THM by applying the approach developed for extracting the resonance strength of narrow resonance in the ultralow energy region. Two measurements will be described and the experimental THM cross sections will be shown for both experiments.

  2. Reaction mechanisms and rate constants of waste degradation in landfill bioreactor systems with enzymatic-enhancement.

    Science.gov (United States)

    Jayasinghe, P A; Hettiaratchi, J P A; Mehrotra, A K; Kumar, S

    2014-06-01

    Augmenting leachate before recirculation with peroxidase enzymes is a novel method to increase the available carbon, and therefore the food supply to microorganisms at the declining phase of the anaerobic landfill bioreactor operation. In order to optimize the enzyme-catalyzed leachate recirculation process, it is necessary to identify the reaction mechanisms and determine rate constants. This paper presents a kinetic model developed to ascertain the reaction mechanisms and determine the rate constants for enzyme catalyzed anaerobic waste degradation. The maximum rate of reaction (Vmax) for MnP enzyme-catalyzed reactors was 0.076 g(TOC)/g(DS).day. The catalytic turnover number (k(cat)) of the MnP enzyme-catalyzed was 506.7 per day while the rate constant (k) of the un-catalyzed reaction was 0.012 per day. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. Diffusion-controlled reaction rates for two active sites on a sphere.

    Science.gov (United States)

    Shoup, David E

    2014-01-01

    The diffusion-limited reaction rate of a uniform spherical reactant is generalized to anisotropic reactivity. Previous work has shown that the protein model of a uniform sphere is unsatisfactory in many cases. Competition of ligands binding to two active sites, on a spherical enzyme or cell is studied analytically. The reaction rate constant is given for two sites at opposite ends of the species of interest. This is compared with twice the reaction rate for a single site. It is found that the competition between sites lowers the reaction rate over what is expected for two sites individually. Competition between sites does not show up, until the site half angle is greater than 30 degrees. Competition between sites is negligible until the site size becomes large. The competitive effect grows as theta becomes large. The maximum effect is given for theta = pi/2.

  4. Neutron Scattering in Hydrogenous Moderators, Studied by Time Dependent Reaction Rate Method

    Energy Technology Data Exchange (ETDEWEB)

    Larsson, L.G.; Moeller, E.; Purohit, S.N.

    1966-03-15

    The moderation and absorption of a neutron burst in water, poisoned with the non-1/v absorbers cadmium and gadolinium, has been followed on the time scale by multigroup calculations, using scattering kernels for the proton gas and the Nelkin model. The time dependent reaction rate curves for each absorber display clear differences for the two models, and the separation between the curves does not depend much on the absorber concentration. An experimental method for the measurement of infinite medium reaction rate curves in a limited geometry has been investigated. This method makes the measurement of the time dependent reaction rate generally useful for thermalization studies in a small geometry of a liquid hydrogenous moderator, provided that the experiment is coupled to programs for the calculation of scattering kernels and time dependent neutron spectra. Good agreement has been found between the reaction rate curve, measured with cadmium in water, and a calculated curve, where the Haywood kernel has been used.

  5. On the existence of and mechanism for microwave-specific reaction rate enhancement.

    Science.gov (United States)

    Dudley, Gregory B; Richert, Ranko; Stiegman, A E

    2015-04-01

    The use of microwave radiation to drive chemical reactions has become ubiquitous in almost all fields of chemistry. In all of these areas it is principally due to rapid and convenient heating resulting in significantly higher rates of reaction, with other advantages including enhanced product selectivity and control of materials properties. Although microwave heating continues to grow as an enabling technology, fundamental research into the nature of microwave heating has not grown at the same rate. In the case of chemical reactions run in homogeneous solution, particularly synthetic organic reactions, there is considerable controversy over the origins of rate enhancement, with a fundamental question being whether there exist microwave-specific effects, distinct from what can be attained under conventional convective heating, that can accelerate a reaction rate. In this Perspective, we discuss unique aspects of microwave heating of molecules in solution and discuss the origin and nature of microwave-specific effects arising from the process of "selective heating" of reactants in solution. Integral to this discussion is work from the field of dielectric relaxation spectroscopy, which provides a model for selective heating by Debye relaxation processes. The Perspective also includes a critical discussion of hypotheses of non-thermal effects (alternatively classified here as resonant processes) and an outline of specific reaction parameters for chemical systems in which microwave-specific Debye relaxation processes can result in observable reaction rate enhancement.

  6. Coloring Rate of Phenolphthalein by Reaction with Alkaline Solution Observed by Liquid-Droplet Collision.

    Science.gov (United States)

    Takano, Yuuka; Kikkawa, Shigenori; Suzuki, Tomoko; Kohno, Jun-ya

    2015-06-11

    Many important chemical reactions are induced by mixing two solutions. This paper presents a new way to measure rates of rapid chemical reactions induced by mixing two reactant solutions using a liquid-droplet collision. The coloring reaction of phenolphthalein (H2PP) by a reaction with NaOH is investigated kinetically. Liquid droplets of H2PP/ethanol and NaOH/H2O solutions are made to collide, which induces a reaction that transforms H2PP into a deprotonated form (PP(2-)). The concentration of PP(2-) is evaluated from the RGB values of pixels in the colored droplet images, and is measured as a function of the elapsed time from the collision. The obtained rate constant is (2.2 ± 0.7) × 10(3) M(-1) s(-1), which is the rate constant for the rate-determining step of the coloring reaction of H2PP. This method was shown to be applicable to determine rate constants of rapid chemical reactions between two solutions.

  7. Astrophysics in a nutshell

    CERN Document Server

    Maoz, Dan

    2007-01-01

    A concise but thorough introduction to the observational data and theoretical concepts underlying modern astronomy, Astrophysics in a Nutshell is designed for advanced undergraduate science majors taking a one-semester course. This well-balanced and up-to-date textbook covers the essentials of modern astrophysics--from stars to cosmology--emphasizing the common, familiar physical principles that govern astronomical phenomena, and the interplay between theory and observation. In addition to traditional topics such as stellar remnants, galaxies, and the interstellar medium, Astrophysics in a N

  8. An invitation to astrophysics

    CERN Document Server

    Padmanabhan, Thanu

    2006-01-01

    This unique book provides a clear and lucid description of several aspects of astrophysics and cosmology in a language understandable to a physicist or beginner in astrophysics. It presents the key topics in all branches of astrophysics and cosmology in a simple and concise language. The emphasis is on currently active research areas and exciting new frontiers rather than on more pedantic topics. Many complicated results are introduced with simple, novel derivations which strengthen the conceptual understanding of the subject. The book also contains over one hundred exercises which will help s

  9. Shell and explosive hydrogen burning. Nuclear reaction rates for hydrogen burning in RGB, AGB and Novae

    Energy Technology Data Exchange (ETDEWEB)

    Boeltzig, A. [Gran Sasso Science Institute, L' Aquila (Italy); Bruno, C.G.; Davinson, T. [University of Edinburgh, SUPA, School of Physics and Astronomy, Edinburgh (United Kingdom); Cavanna, F.; Ferraro, F. [Dipartimento di Fisica, Universita di Genova (Italy); INFN, Genova (Italy); Cristallo, S. [Osservatorio Astronomico di Collurania, INAF, Teramo (Italy); INFN, Napoli (Italy); Depalo, R. [Dipartimento di Fisica e Astronomia, Universita di Padova, Padova (Italy); INFN, Padova (Italy); DeBoer, R.J.; Wiescher, M. [University of Notre Dame, Institute for Structure and Nuclear Astrophysics, Joint Institute for Nuclear Astrophysics, Notre Dame, Indiana (United States); Di Leva, A.; Imbriani, G. [Dipartimento di Fisica, Universita di Napoli Federico II, Napoli (Italy); INFN, Napoli (Italy); Marigo, P. [Dipartimento di Fisica e Astronomia, Universita di Padova, Padova (Italy); Terrasi, F. [Dipartimento di Matematica e Fisica Seconda Universita di Napoli, Caserta (Italy); INFN, Napoli (Italy)

    2016-04-15

    The nucleosynthesis of light elements, from helium up to silicon, mainly occurs in Red Giant and Asymptotic Giant Branch stars and Novae. The relative abundances of the synthesized nuclides critically depend on the rates of the nuclear processes involved, often through non-trivial reaction chains, combined with complex mixing mechanisms. In this paper, we summarize the contributions made by LUNA experiments in furthering our understanding of nuclear reaction rates necessary for modeling nucleosynthesis in AGB stars and Novae explosions. (orig.)

  10. Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for the C(1D) + HD reaction

    Science.gov (United States)

    Gogtas, Fahrettin; Bulut, Niyazi; Akpinar, Sinan

    The time-dependent real wave packet method has been used to study the C(1D) + HD reaction. The state-to-state and state-to-all reactive scattering probabilities for a broad range of energies are calculated at zero total angular momentum. The probabilities for J > 0 are estimated from accurately computed J = 0 probabilities by using the J-shifting approximation. The integral cross sections for a large energy range, and thermal rate constants are calculated.

  11. Up-Scaling Geochemical Reaction Rates for Carbon Dioxide (CO2) in Deep Saline Aquifers

    Energy Technology Data Exchange (ETDEWEB)

    Lindquist, W Brent

    2009-03-03

    The overall goal of the project was to bridge the gap between our knowledge of small-scale geochemical reaction rates and reaction rates meaningful for modeling transport at core scales. The working hypothesis was that reaction rates, determined from laboratory measurements based upon reactions typically conducted in well mixed batch reactors using pulverized reactive media may be significantly changed in in situ porous media flow due to rock microstructure heterogeneity. Specifically we hypothesized that, generally, reactive mineral surfaces are not uniformly accessible to reactive fluids due to the random deposition of mineral grains and to the variation in flow rates within a pore network. Expected bulk reaction rates would therefore have to be correctly up-scaled to reflect such heterogeneity. The specific objective was to develop a computational tool that integrates existing measurement capabilities with pore-scale network models of fluid flow and reactive transport. The existing measurement capabilities to be integrated consisted of (a) pore space morphology, (b) rock mineralogy, and (c) geochemical reaction rates. The objective was accomplished by: (1) characterizing sedimentary sandstone rock morphology using X-ray computed microtomography, (2) mapping rock mineralogy using back-scattered electron microscopy (BSE), X-ray dispersive spectroscopy (EDX) and CMT, (3) characterizing pore-accessible reactive mineral surface area, and (4) creating network models to model acidic CO{sub 2} saturated brine injection into the sandstone rock samples.

  12. [Relationships among human follicular fluid-induced acrosome reaction, sperm morphology and in vitro fertilization rates].

    Science.gov (United States)

    Li, Jian-ping; Zhong, Ying; Wu, Dong; Ai, Ling; Wang, Sheng; Tan, Chao; Zeng, Wei-qian; Liu, Jing; Ma, Guang-ping

    2006-07-01

    To assess the relationships among human follicular fluid-induced acrosome reaction, sperm morphology and in vitro fertilization rates. The relationships among human follicular fluid-induced acrosome reaction, sperm morphology and in vitro fertilization rates were investigated by Spearman rank correlation in 79 infertile couples. And the sperm morphology analysis was performed by crystal violet staining and based on strict criteria. A significant positive correlation was found between the percentage of human follicular fluid-induced acrosome reaction and that of normal sperm morphology (n = 49, r = 0.3763, P reaction and in vitro fertilization rates or between that of normal sperm morphology and in vitro fertilization rates (n = 21, r = 0.2666, P > 0.05 and n = 50, r = 0.0018, P > 0.05, respectively). There is a significant positive correlation between the percentage of human follicular fluid-induced acrosome reaction and that of normal sperm morphology, but no such correlation either between the percentage of human follicular fluid-induced acrosome reaction and in vitro fertilization rates or between that of normal sperm morphology and in vitro fertilization rates.

  13. Polar organic solvents accelerate the rate of DNA strand replacement reaction.

    Science.gov (United States)

    Zhang, Tianchi; Shang, Chunli; Duan, Ruixue; Hakeem, Abdul; Zhang, Zhenyu; Lou, Xiaoding; Xia, Fan

    2015-03-21

    Herein, we report a novel strategy to accelerate the rate of DNA strand replacement reaction (DSRR) by polar organic solvents. DSRR plays a vital role in DNA nanotechnology but prolonged reaction time limits its further advancement. That is why it is extremely important to speed up the rate of DSRR. In this work, we introduce different polar organic solvents in both simple and complicated DSRR systems and observe that the rate constant is much more than in aqueous buffer. The rate acceleration of DSRR by polar organic solvents is very obvious and we believe that this strategy will extend the application of DNA nanotechnology in future.

  14. Influence of interfacial reaction rates on the wetting driving force in metal/ceramic systems

    Science.gov (United States)

    Landry, K.; Rado, C.; Eustathopoulos, N.

    1996-10-01

    The wetting of copper-silicon alloys of various compositions on vitreous carbon substrates at 1423 K was studied by the sessile drop method. The morphology and chemistry of products of interfacial reactions between silicon and carbon were characterized by scanning electron microscopy (SEM), electron probe microanalysis, and high-resolution optical profilometry. In addition to measurements of contact angles and spreading kinetics in the reactive Cu-Si/Cv system, similar measurements were performed for the nonreactive Cu-Si/SiC system. It was found that the reaction rate has no effect on the final contact angle, which is nearly equal to the thermodynamic contact angle of the alloy on the reaction product. These findings appear to be valid for a wide range of interfacial reaction rates and for different types of interfacial reactions.

  15. Influence of interfacial reaction rates on the wetting driving force in metal/ceramic systems

    Energy Technology Data Exchange (ETDEWEB)

    Landry, K. [Univ. of Wisconsin, Madison, WI (United States). Dept. of Materials Science and Engineering; Rado, C.; Eustathopoulos, N. [LTPCM-ENSEEG, Saint Martin d`Heres (France)

    1996-10-01

    The wetting of copper-silicon alloys of various compositions on vitreous carbon substrates at 1,423 K was studied by the sessile drop method. The morphology and chemistry of products of interfacial reactions between silicon and carbon were characterized by scanning electron microscopy (SEM), electron probe microanalysis, and high-resolution optical profilometry. In addition to measurements of contact angles and spreading kinetics in the reactive Cu-Si/Cv system, similar measurements were performed for the nonreactive Cu-Si/SiC system. It was found that the reaction rate has no effect on the final contact angle, which is nearly equal to the thermodynamic contact angle of the alloy on the reaction product. These findings appear to be valid for a wide range of interfacial reaction rates and for different types of interfacial reactions.

  16. Development of a high-density gas-jet target for nuclear astrophysics and reaction studies with rare isotope beams. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Uwe, Greife [Colorado School of Mines, Golden, CO (United States)

    2014-08-12

    The purpose of this project was to develop a high-density gas jet target that will enable a new program of transfer reaction studies with rare isotope beams and targets of hydrogen and helium that is not currently possible and will have an important impact on our understanding of stellar explosions and of the evolution of nuclear shell structure away from stability. This is the final closeout report for the project.

  17. Astrophysical payloads for picosatellites

    Science.gov (United States)

    Hudec, R.

    2017-07-01

    The recent progress in cubesatellite technology allows to consider scientific applications of these minsatellites including astrophysical research. Miniature X-ray and UV-payloads may serve as an example.

  18. Astrophysics Decoding the cosmos

    CERN Document Server

    Irwin, Judith A

    2007-01-01

    Astrophysics: Decoding the Cosmos is an accessible introduction to the key principles and theories underlying astrophysics. This text takes a close look at the radiation and particles that we receive from astronomical objects, providing a thorough understanding of what this tells us, drawing the information together using examples to illustrate the process of astrophysics. Chapters dedicated to objects showing complex processes are written in an accessible manner and pull relevant background information together to put the subject firmly into context. The intention of the author is that the book will be a 'tool chest' for undergraduate astronomers wanting to know the how of astrophysics. Students will gain a thorough grasp of the key principles, ensuring that this often-difficult subject becomes more accessible.

  19. Astrophysics Program Overview; Briefing

    National Research Council Canada - National Science Library

    1998-01-01

    This is an overview briefing of the NAS Astrophysics programs. These program should lead the opening scientific frontiers and disseminate new knowledge, as the Hubble Space Telescope and Compton Gamma Ray Observatory are currently doing...

  20. Theoretical physics and astrophysics

    CERN Document Server

    Ginzburg, Vitalii Lazarevich

    1979-01-01

    The aim of this book is to present, on the one hand various topics in theoretical physics in depth - especially topics related to electrodynamics - and on the other hand to show how these topics find applications in various aspects of astrophysics. The first text on theoretical physics and astrophysical applications, it covers many recent advances including those in X-ray, &ggr;-ray and radio-astronomy, with comprehensive coverage of the literature

  1. Collisionless plasmas in astrophysics

    CERN Document Server

    Belmont, Gerard; Mottez, Fabrice; Pantellini, Filippo; Pelletier, Guy

    2013-01-01

    Collisionless Plasmas in Astrophysics examines the unique properties of media without collisions in plasma physics. Experts in this field, the authors present the first book to concentrate on collisionless conditions in plasmas, whether close or not to thermal equilibrium. Filling a void in scientific literature, Collisionless Plasmas in Astrophysics explains the possibilities of modeling such plasmas, using a fluid or a kinetic framework. It also addresses common misconceptions that even professionals may possess, on phenomena such as "collisionless (Landau) damping". Abundant illustrations

  2. Reaction rates of ozone and terpenes adsorbed to model indoor surfaces.

    Science.gov (United States)

    Springs, M; Wells, J R; Morrison, G C

    2011-08-01

    Reaction rates and reaction probabilities have been quantified on model indoor surfaces for the reaction of ozone with two monoterpenes (Δ(3) -carene and d-limonene). Molar surface loadings were obtained by performing breakthrough experiments in a plug-flow reactor (PFR) packed with beads of glass, polyvinylchloride or zirconium silicate. Reaction rates and probabilities were determined by equilibrating the PFR with both the terpene and the ozone and measuring the ozone consumption rate. To mimic typical indoor conditions, temperatures of 20, 25, and 30°C were used in both types of experiments along with a relative humidity ranging from 10% to 80%. The molar surface loading decreased with increased relative humidity, especially on glass, suggesting that water competed with the terpenes for adsorption sites. The ozone reactivity experiments indicate that higher surface loadings correspond with higher ozone uptake. The reaction probability for Δ(3) -carene with ozone ranged from 2.9 × 10(-6) to 3.0 × 10(-5) while reaction probabilities for d-limonene ranged from 2.8 × 10(-5) to 3.0 × 10(-4) . These surface reaction probabilities are roughly 10-100 times greater than the corresponding gas-phase values. Extrapolation of these results to typical indoor conditions suggests that surface conversion rates may be substantial relative to gas-phase rates, especially for lower volatility terpenoids. At present, it is unclear how important heterogeneous reactions will be in influencing indoor concentrations of terpenes, ozone and their reaction products. We observe that surface reaction probabilities were 10 to 100 times greater than their corresponding gas-phase values. Thus indoor surfaces do enhance effective reaction rates and adsorption of terpenes will increase ozone flux to otherwise low-reactivity surfaces. Extrapolation of these results to typical indoor conditions suggests that surface conversion rates may be substantial relative to gas-phase rates, especially

  3. Reaction rate and energy-loss rate for photopair production by relativistic nuclei

    Science.gov (United States)

    Chodorowski, Michal J.; Zdziarski, Andrzej A.; Sikora, Marek

    1992-01-01

    The process of e(+/-) pair production by relativistic nuclei on ambient photons is considered. The process is important for cosmic-ray nuclei in interstellar and intergalactic space as well as in galactic and extragalactic compact objects. The rate of this process is given by an integral of the cross section over the photon angular and energy distribution. In the case of isotropic photons, the angular integration is performed to provide an expression for the rate at given photon energy in the nucleus rest frame. The total rate then becomes a single integral of that rate over the photon energy distribution. Formulas are also given for the fractional energy loss of a relativistic nucleus colliding with a photon of a given energy in the rest frame. The nucleus energy-loss rate is integrated over the photon angular distribution in the case of isotropic photons, and simple fits are provided.

  4. Low rate of cetuximab hypersensitivity reactions in Northeast Tennessee: An Appalachian effect?

    Science.gov (United States)

    Adams, C Brooke; Street, D Sierra; Crass, Melanie; Bossaer, John B

    2016-12-01

    Cetuximab is a monoclonal antibody with a known risk of hypersensitivity reactions. Early studies showed hypersensitivity reaction rates of 3%, but there appears to be a higher incidence in the southeastern United States. To confirm the findings from nearby institutions that cetuximab-associated hypersensitivity reactions occur in approximately 20% of patients in the southeastern United States. A retrospective chart review was conducted at Johnson City Medical Center in Johnson City, Tennessee. Each patient's first infusion was analyzed for hypersensitivity reaction, as well as for demographic information such as allergy and smoking history, pre-medications, and malignancy type. Data from the first infusion of cetuximab were collected for a total of 71 patients with various malignancies. The overall rate of grade 3 or higher hypersensitivity reaction was 1.4%, and total rate of hypersensitivity reaction was 8.5%. These findings more closely correlate to the early clinical trials and package insert. Both severe (p = 0.001) and any-grade (p = 0.002) hypersensitivity reaction occurred less frequently in one Southeastern Appalachian medical center compared to academic medical centers directly to the east and west. Patients in southern Appalachia may be less likely to develop cetuximab hypersensitivity reactions compared to surrounding areas in the Southeastern U.S. These results lend support to the theory that exposure to lonestar ticks (Amblyomma americanum) may be responsible for the development of IgE antibodies to cetuximab that cause hypersensitivity reactions. The development of quick and reliable bedside predictors of cetuximab hypersensitivity reactions may aid clinicians considering the use of cetuximab. © The Author(s) 2015.

  5. Determination of the enzyme reaction rate in a differential fixed-bed reactor: a case study

    Directory of Open Access Journals (Sweden)

    Baruque Filho E.A.

    2001-01-01

    Full Text Available The reaction rate of starch hydrolysis catalyzed by a glucoamylase covalently bound to chitin particles was measured in a Differential Fixed-Bed Reactor (DFBR. Under selected test conditions the initial reaction rate may represent biocatalyst activity. Some aspects which influence measurement of the initial reaction rate of an immobilized enzyme were studied: the amount of desorbed enzyme and its hydrolytic activity, the extent of pore blockage of the biocatalyst caused by substrate solution impurities and the internal and external diffusional mass transfer effects. The results showed that the enzyme glucoamylase was firmly bound to the support, as indicated by the very low amount of desorbed protein found in the recirculating liquid. Although this protein was very active, its contribution to the overall reaction rate was negligible. It was observed that the biocatalyst pores were susceptible to being blocked by the impurities of the starch solution. This latter effect was accumulative, increasing with the number of sequential experiments carried out. When the substrate solution was filtered before use, very reliable determinations of immobilized enzyme reaction rates could be performed in the DFBR. External and internal diffusional resistences usually play a significant role in fixed-bed reactors. However, for the experimental system studied, internal mass transfer effects were not significant, and it was possible to select an operational condition (recirculation flow rate value that minimized the external diffusional limitations.

  6. Reevaluation of the O(+)(2P) reaction rate coefficients derived from Atmosphere Explorer C observations

    Science.gov (United States)

    Chang, T.; Torr, D. G.; Richards, P. G.; Solomon, S. C.

    1993-01-01

    O(+)(2P) is an important species for studies of the ionosphere and thermosphere: its emission at 7320 A can be used as a diagnostic of the thermospheric atomic oxygen density. Unfortunately, there are no laboratory measurements of the O and N2 reaction rates which are needed to determine the major sinks of (O+)(2p). We have recalculated the O and N2 reaction rates for O(+) (2P) using recent improvements in the solar EUV flux, cross sections, and photoelectron fluxes. For the standard solar EUV flux, the new N2 reaction rate of 3.4 +/- 1.5 x 10 exp -10 cu cm/s is close to the value obtained by Rusch et al. (1977), but the new O reaction rate of 4.0 +/- 1.9 x 10 exp -10 cu cm/sec is about 8 times larger. These new reaction rates are derived using neutral densities, electron density, and solar EUV fluxes measured by Atmosphere Explorer C in 1974 during solar minimum. The new theoretical emission rates are in good agreement with the data for the two orbits studied by Rusch et al.

  7. Advances IN Explosive Nuclear Astrophysics

    Science.gov (United States)

    Lotay, Gavin

    2016-09-01

    Breathtaking results from the Planck satellite mission and Hubble space telescope have highlighted the key role modern Astronomy is playing for our understanding of Big Bang Cosmology. However, not so widely publicized is the similar wealth of observational data now available on explosive stellar phenomena, such as X-ray bursts, novae and Supernovae. These astronomical events are responsible for the synthesis of almost all the chemical elements we find on Earth and observe in our Galaxy, as well as energy generation throughout the cosmos. Regrettably, understanding the latest collection of observational data is severely hindered by the current, large uncertainties in the underlying nuclear physics processes that drive such stellar scenarios. In order to resolve this issue, it is becoming increasingly clear that there is a need to explore the unknown properties and reactions of nuclei away from the line of stability. Consequently, state-of-the-art radioactive beam facilities have become terrestrial laboratories for the reproduction of explosive astrophysical events. In this talk, both direct and indirect methods for studying key astrophysical reactions using radioactive beams will be discussed.

  8. Rate constants for the reaction of OH radicals with 1-chloroalkanes at 295 K

    DEFF Research Database (Denmark)

    Markert, F.; Nielsen, O.J.

    1992-01-01

    The rate constants for the reaction of OH radicals with a series of 1-chloroalkanes were measured at 295 K and at a total pressure of 1 atm. The rate constants were obtained by using the absolute technique of pulse radiolysis combined with kinetic UV-spectroscopy. The results are discussed in terms...

  9. [Incidence rate of adverse reaction/event by Qingkailing injection: a Meta-analysis of single rate].

    Science.gov (United States)

    Ai, Chun-ling; Xie, Yan-ming; Li, Ming-quan; Wang, Lian-xin; Liao, Xing

    2015-12-01

    To systematically review the incidence rate of adverse drug reaction/event by Qingkailing injection. Such databases as the PubMed, EMbase, the Cochrane library, CNKI, VIP WanFang data and CBM were searched by computer from foundation to July 30, 2015. Two reviewers independently screened literature according to the inclusion and exclusion criteria, extracted data and cross check data. Then, Meta-analysis was performed by using the R 3.2.0 software, subgroup sensitivity analysis was performed based on age, mode of medicine, observation time and research quality. Sixty-three studies involving 9,793 patients with Qingkailing injection were included, 367 cases of adverse reactions/events were reported in total. The incidence rate of adverse reaction in skin and mucosa group was 2% [95% CI (0.02; 0.03)]; the digestive system adverse reaction was 6% [95% CI(0.05; 0.07); the injection site adverse reaction was 4% [95% CI (0.02; 0.07)]. In the digestive system as the main types of adverse reactions/events, incidence of children and adults were 4.6% [0.021 1; 0.097 7] and 6.9% [0.053 5; 0.089 8], respectively. Adverse reactions to skin and mucous membrane damage as the main performance/event type, the observation time > 7 days and ≤ 7 days incidence of 3% [0.012 9; 0.068 3] and 1.9% [0.007 8; 0.046 1], respectively. Subgroup analysis showed that different types of adverse reactions, combination in the incidence of adverse reactions/events were higher than that of single drug, the difference was statistically significant (P reactions occur, and clinical rational drug use, such as combination, age and other fators, and the influence factors vary in different populations. Therefore, clinical doctors for children and the elderly use special care was required for a clear and open spirit injection, the implementation of individualized medication.

  10. A variable reaction rate model for chlorine decay in drinking water due to the reaction with dissolved organic matter.

    Science.gov (United States)

    Hua, Pei; Vasyukova, Ekaterina; Uhl, Wolfgang

    2015-05-15

    A second order kinetic model for simulating chlorine decay in bulk water due to the reaction with dissolved organic matter (DOM) was developed. It takes into account the decreasing reactivity of dissolved organic matter using a variable reaction rate coefficient (VRRC) which decreases with an increasing conversion. The concentration of reducing species is surrogated by the maximum chlorine demand. Temperature dependency, respectively, is described by the Arrhenius-relationship. The accuracy and adequacy of the proposed model to describe chlorine decay in bulk water were evaluated and shown for very different waters and different conditions such as water mixing or rechlorination by applying statistical tests. It is thus very well suited for application in water quality modeling for distribution systems. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Reaction rates of Criegee intermediates with water vapor and hydrogen sulfide

    Science.gov (United States)

    Smith, M. C.; Boering, K. A.

    2016-12-01

    Criegee intermediates are byproducts of the reaction of alkenes with ozone. Bimolecular reactions of Criegee intermediates can lead to the production of low-volatility organic compounds and acids in the atmosphere, which in turn play a role in determining the concentration, size, and optical properties of aerosols. Recently, a novel method for producing measurable quantities of stabilized Criegee intermediates in the laboratory paved the way for the development of new experimental techniques to study their chemical properties and predict their importance in the atmosphere. Our lab uses transient UV absorption spectroscopy to measure the formation and decay of Criegee intermediates in a flow cell, using 8-pass absorption of a bright plasma light source combined with sensitive balanced photodiode detection. Here we measured the transient absorption of CH2OO and obtained rate coefficients for its reaction with water dimer from 283 to 324 K. The fast reaction of CH2OO with water dimer is thought to dominate CH2OO removal in the atmosphere, but reaction rates can vary considerably under different conditions of temperature, humidity, and pressure. The rate of the reaction of CH2OO with water dimer was found to exhibit a strong negative temperature dependence. Due to the strong temperature dependence, and shifting competition between water dimer and water monomer (which has a positive temperature dependence), the effective loss rate of CH2OO by reaction with water vapor is highly sensitive to atmospheric conditions. We also present the first measurements of the reaction rate between CH2OO and hydrogen sulfide, which is analogous to the water molecule and may have significance in areas with volcanic activity.

  12. Rate Constant Change of Photo Reaction of Bacteriorhodopsin Observed in Trimeric Molecular System.

    Science.gov (United States)

    Tsujiuchi, Yutaka; Masumoto, Hiroshi; Goto, Takashi

    2016-04-01

    To elucidate the time evolution of photo reaction of bacteriorhodopsin in glycerol mixed purple membrane at around 196 K under irradiation by red light, a kinetic model was constructed. The change of absorption with irradiation at times of 560 nm and 412 nm was analyzed for the purpose of determining reaction rates of photo reaction of bacteriorhodopsin and its product M intermediate. In this study it is shown that reaction rates of conversion from bacteriorhodopsin to the M intermediate can be explained by a set of linear differential equations. This model analysis concludes that bacteriorhodopsin in which constitutes a trimer unit with other two bacteriorhodopsin molecules changes into M intermediates in the 1.73 of reaction rate, in the initial step, and according to the number of M intermediate in a trimer unit, from three to one, the reaction rate of bacteriorhodopsin into M intermediates smaller as 1.73, 0.80, 0.19 which caused by influence of inter-molecular interaction between bacteriorhodopsin.

  13. How does substitution affect the unimolecular reaction rates of Criegee intermediates?

    Science.gov (United States)

    Yin, Cangtao; Takahashi, Kaito

    2017-05-17

    To gain an understanding of the substitution effect on the unimolecular reaction rate coefficients for Criegee intermediates (CIs), we performed ab initio calculations for CH 2 OO, CH 3 CHOO, (CH 3 ) 2 COO, CH 3 CH 2 CHOO, CH 2 CHCHOO and CHCCHOO. The energies of the CIs, products and transition states were calculated with QCISD(T)/CBS//B3LYP/6-311+G(2d,2p), while the rate coefficients were calculated with anharmonic vibrational correction by using second order vibrational perturbation theory. It was found that for single bonded substitutions, the hydrogen transfer reaction dominates for the syn-conformers, while the OO bending reaction dominates for the anti-conformers. However once a double bond or a triple bond is added, the OO bending reaction dominates for both syn and anti-conformers. The rate coefficients for OO bending reaction show a significant increase when adding a methyl group or ethyl group. On the other hand, the addition of unsaturated vinyl and acetylene groups usually results in a slower thermal decomposition compared to the substitution with saturated carbon groups. Interestingly, for syn_Syn-CH 2 CHCHOO, a special five member ring closure reaction forming dioxole was calculated to have an extremely fast rate coefficient of 9312 s -1 at room temperature.

  14. Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O

    Science.gov (United States)

    Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

    1999-01-01

    Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, sub -0.47 ) x 10(exp 13) e(-15813 +/- 587 K/T)/cubic cm.mol.s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

  15. Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

    Science.gov (United States)

    Suleimanov, Yury V; Aoiz, F Javier; Guo, Hua

    2016-11-03

    This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.

  16. Rate Coefficient Measurements of the Reaction CH3+O2+CH3O+O

    Science.gov (United States)

    Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

    1999-01-01

    Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, -0.47)) X 10(exp 13) exp(- 15813 +/- 587 K/T)cc/mol s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

  17. Reevaluating Reaction Rates from Diffusion Profiles in Minerals and Effects on Trace Element Thermometers.

    Science.gov (United States)

    Kohn, M. J.; Penniston-Dorland, S.

    2016-12-01

    The overgrowth of one mineral upon another (corona) can be associated with a diffusion profile in the reactant (core) crystal. In principle, these profiles can be used to infer reaction rates using a steady state reaction model (constant velocity movement of the reactant/product grain boundary). In practice, however, natural data do not conform to these models. Assuming mass conservation and equilibrium partitioning between the two reactant and product minerals, steady state reaction predicts an exponential profile. Rutile that was overgrown by titanite sometimes show quasi-exponentially decreasing profiles in trace elements, suggesting reaction rates might be inferred. However, the steady-state reaction model also predicts that: (1) The mass excess in the diffusion profile in rutile should be balanced by a mass deficit in titanite, (2) Titanite should be zoned and exhibit a compositional trend complementary to the profile in rutile, and (3) Trace element partitioning between titanite and rutile should be maintained as the corona develops and should be preserved at the rutile-titanite interface. None of these three predictions are observed in natural titanite overgrowths on rutile, rather titanite is generally unzoned and significant trace element mass deficits or excesses indicate partial to complete interaction with other matrix minerals. Reaction rates might still be obtainable if titanite and rutile rim compositions continuously equilibrate with the matrix during reaction. If so, however, temperatures from Zr-in-titanite (ZiT) and Zr-in-rutile (ZiR) should be identical. Yet commonly they are not, even accounting for potentially low activities of zircon and quartz at the reaction interface, rather T(ZiT) > T(ZiR). Explanations for the diffusion profiles in rutile range from steadily increasing or decreasing reaction rates, or even post-reaction development of a diffusion profile with a fixed boundary condition. While reaction rates cannot be quantified, the

  18. Kinetics of the benzyl + O(3P) reaction: a quantum chemical/statistical reaction rate theory study.

    Science.gov (United States)

    da Silva, Gabriel; Bozzelli, Joseph W

    2012-12-14

    The resonance stabilized benzyl radical is an important intermediate in the combustion of aromatic hydrocarbons and in polycyclic aromatic hydrocarbon (PAH) formation in flames. Despite being a free radical, benzyl is relatively stable in thermal, oxidizing environments, and is predominantly removed through bimolecular reactions with open-shell species other than O(2). In this study the reaction of benzyl with ground-state atomic oxygen, O((3)P), is examined using quantum chemistry and statistical reaction rate theory. C(7)H(7)O energy surfaces are generated at the G3SX level, and include several novel pathways. Transition state theory is used to describe elementary reaction kinetics, with canonical variational transition state theory applied for barrierless O atom association with benzyl. Apparent rate constants and branching ratios to different product sets are obtained as a function of temperature and pressure from solving the time-dependent master equation, with RRKM theory for microcanonical k(E). These simulations indicate that the benzyl + O reaction predominantly forms the phenyl radical (C(6)H(5)) plus formaldehyde (HCHO), with lesser quantities of the C(7)H(6)O products benzaldehyde, ortho-quinone methide, and para-quinone methide (+H), along with minor amounts of the formyl radical (HCO) + benzene. Addition of O((3)P) to the methylene site in benzyl produces a highly vibrationally excited C(7)H(7)O* adduct, the benzoxyl radical, which can β-scission to benzaldehyde + H and phenyl + HCHO. In order to account for the experimental observation of benzene as the major reaction product, a roaming radical mechanism is proposed that converts the nascent products phenyl and HCHO to benzene + HCO. Oxygen atom addition at the ortho and para ring sites in benzyl, which has not been previously considered, is shown to lead to the quinone methides + H; these species are less-stable isomers of benzaldehyde that are proposed as important combustion intermediates, but

  19. A numerical evaluation of prediction accuracy of CO2 absorber model for various reaction rate coefficients

    Directory of Open Access Journals (Sweden)

    Shim S.M.

    2012-01-01

    Full Text Available The performance of the CO2 absorber column using mono-ethanolamine (MEA solution as chemical solvent are predicted by a One-Dimensional (1-D rate based model in the present study. 1-D Mass and heat balance equations of vapor and liquid phase are coupled with interfacial mass transfer model and vapor-liquid equilibrium model. The two-film theory is used to estimate the mass transfer between the vapor and liquid film. Chemical reactions in MEA-CO2-H2O system are considered to predict the equilibrium pressure of CO2 in the MEA solution. The mathematical and reaction kinetics models used in this work are calculated by using in-house code. The numerical results are validated in the comparison of simulation results with experimental and simulation data given in the literature. The performance of CO2 absorber column is evaluated by the 1-D rate based model using various reaction rate coefficients suggested by various researchers. When the rate of liquid to gas mass flow rate is about 8.3, 6.6, 4.5 and 3.1, the error of CO2 loading and the CO2 removal efficiency using the reaction rate coefficients of Aboudheir et al. is within about 4.9 % and 5.2 %, respectively. Therefore, the reaction rate coefficient suggested by Aboudheir et al. among the various reaction rate coefficients used in this study is appropriate to predict the performance of CO2 absorber column using MEA solution. [Acknowledgement. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF, funded by the Ministry of Education, Science and Technology (2011-0017220].

  20. Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model

    Science.gov (United States)

    2017-01-01

    Abstract The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is called the activation strain or distortion energy. This energy is the principal contributor to the activation barrier. The transition state occurs when this activation strain is overcome by the stabilizing interaction energy. Following the changes in these energies along the reaction coordinate gives insights into the factors controlling reactivity. This model has been applied to reactions of all types in both organic and inorganic chemistry, including substitutions and eliminations, cycloadditions, and several types of organometallic reactions. PMID:28447369

  1. Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model.

    Science.gov (United States)

    Bickelhaupt, F Matthias; Houk, Kendall N

    2017-08-14

    The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is called the activation strain or distortion energy. This energy is the principal contributor to the activation barrier. The transition state occurs when this activation strain is overcome by the stabilizing interaction energy. Following the changes in these energies along the reaction coordinate gives insights into the factors controlling reactivity. This model has been applied to reactions of all types in both organic and inorganic chemistry, including substitutions and eliminations, cycloadditions, and several types of organometallic reactions. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  2. 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.

  3. An investigation of the reaction kinetics of luciferase and the effect of ionizing radiation on the reaction rate.

    Science.gov (United States)

    Berovic, Nikolas; Parker, David J; Smith, Michael D

    2009-04-01

    The bioluminescence produced by luciferase, a firefly enzyme, requires three substrates: luciferin, ATP and oxygen. We find that ionizing radiation, in the form of a proton beam from a cyclotron, will eliminate dissolved oxygen prior to any damage to other substrates or to the protein. The dose constant for removal of oxygen is 70 +/- 20 Gy, a much smaller dose than required to cause damage to protein. Removal of oxygen, which is initially in excess, leads to a sigmoidal response of bioluminescence to radiation dose, consistent with a Michaelis-Menten relationship to substrate concentration. When excess oxygen is exhausted, the response becomes exponential. Following the irradiation, bioluminescence recovers due to a slow leak of oxygen into the solution. This may also explain previous observations on the response of bioluminescent bacteria to radiation. We have studied the dependence of the reaction rate on enzyme and substrate concentration and propose a model for the reaction pathway consistent with this data. The light output from unirradiated samples decreases significantly with time due to product inhibition. We observe that this inhibition rate changes dramatically immediately after a sample is exposed to the beam. This sudden change of the inhibition rate is unexplained but shows that enzyme regulatory function responds to ionizing radiation at a dose level less than 0.6 Gy.

  4. Effective reaction rates in diffusion-limited phosphorylation-dephosphorylation cycles.

    Science.gov (United States)

    Szymańska, Paulina; Kochańczyk, Marek; Miękisz, Jacek; Lipniacki, Tomasz

    2015-02-01

    We investigate the kinetics of the ubiquitous phosphorylation-dephosphorylation cycle on biological membranes by means of kinetic Monte Carlo simulations on the triangular lattice. We establish the dependence of effective macroscopic reaction rate coefficients as well as the steady-state phosphorylated substrate fraction on the diffusion coefficient and concentrations of opposing enzymes: kinases and phosphatases. In the limits of zero and infinite diffusion, the numerical results agree with analytical predictions; these two limits give the lower and the upper bound for the macroscopic rate coefficients, respectively. In the zero-diffusion limit, which is important in the analysis of dense systems, phosphorylation and dephosphorylation reactions can convert only these substrates which remain in contact with opposing enzymes. In the most studied regime of nonzero but small diffusion, a contribution linearly proportional to the diffusion coefficient appears in the reaction rate. In this regime, the presence of opposing enzymes creates inhomogeneities in the (de)phosphorylated substrate distributions: The spatial correlation function shows that enzymes are surrounded by clouds of converted substrates. This effect becomes important at low enzyme concentrations, substantially lowering effective reaction rates. Effective reaction rates decrease with decreasing diffusion and this dependence is more pronounced for the less-abundant enzyme. Consequently, the steady-state fraction of phosphorylated substrates can increase or decrease with diffusion, depending on relative concentrations of both enzymes. Additionally, steady states are controlled by molecular crowders which, mostly by lowering the effective diffusion of reactants, favor the more abundant enzyme.

  5. Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates.

    Science.gov (United States)

    Duke, Jessica Ryan; Ananth, Nandini

    2016-12-22

    We present a mean field ring polymer molecular dynamics method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. Our approach involves calculating a transition state theory (TST) estimate to the rate using an exact path integral in discrete electronic states and continuous Cartesian nuclear coordinates. A dynamic recrossing correction to the TST rate is then obtained from real-time dynamics simulations using mean field ring polymer molecular dynamics. We employ two different reaction coordinates in our simulations and show that, despite the use of mean field dynamics, the use of an accurate dividing surface to compute TST rates allows us to achieve remarkable agreement with Fermi's golden rule rates for nonadiabatic ET in the normal regime of Marcus theory. Further, we show that using a reaction coordinate based on electronic state populations allows us to capture the turnover in rates for ET in the Marcus inverted regime.

  6. Hydrogen abstraction mechanisms and reaction rates of toluene+NO3.

    Science.gov (United States)

    Ma, Yongmei; Su, Kehe; Zhang, Jin; Wang, Yanli; Wang, Xin; Liu, Yan

    2015-08-01

    The hydrogen abstraction reaction mechanisms of toluene molecule by NO3 radical were investigated theoretically with quantum chemistry and reaction kinetics. All the molecular structures, vibrational properties, and the intrinsic reaction coordinates were determined with B3LYP/6-311G(d,p). The non-dynamic electronic correlations were examined with the CASSCF dominant configurations. The energies and the potential energy profiles were refined with accurate model chemistry G3(MP2). Rate constants were determined using the CVT method over the temperature range 200-2000 K. It was found that in addition to the side chain H-abstraction, the ring H-abstraction reactions are also possible. The side chain H-abstraction rate constant is in very good agreement with the available experiments and has a non-Arrhenius characteristic. Nevertheless, all the ring H-abstractions follow the Arrhenius behavior well. The over-all reaction was found to have a complex reaction mechanism in which the side chain H-abstraction is dominant below 700 K while the ring H-abstractions are competitive above 800 K. The approximate apparent activation energies E app are 15.5 and 66.4 kJ mol(-1) at 300-700 K and 800-2000 K, respectively. Graphical Abstract The calculation of the reaction rate indicates that the over-all reaction has a complex mechanism. The reaction proceeds mainly by the side chain H-abstraction at temperatures lower than 700 K and is nearly irreversible, while the competition of the ring H-abstractions becomes observable at higher temperatures and is reversible.

  7. Generalization of the Activated Complex Theory of Reaction Rates. I. Quantum Mechanical Treatment

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

    In its usual form activated complex theory assumes a quasi-equilibrium between reactants and activated complex, a separable reaction coordinate, a Cartesian reaction coordinate, and an absence of interaction of rotation with internal motion in the complex. In the present paper a rate expression is derived without introducing the Cartesian assumption. The expression bears a formal resemblance to the usual one and reduces to it when the added assumptions of the latter are introduced.

  8. Development of a group contribution method to predict aqueous phase hydroxyl radical (HO*) reaction rate constants.

    Science.gov (United States)

    Minakata, Daisuke; Li, Ke; Westerhoff, Paul; Crittenden, John

    2009-08-15

    The hydroxyl radical (HO*) is a strong oxidant that reacts with electron-rich sites of organic compounds and initiates complex chain mechanisms. In order to help understand the reaction mechanisms, a rule-based model was previously developed to predict the reaction pathways. For a kinetic model, there is a need to develop a rate constant estimator that predicts the rate constants for a variety of organic compounds. In this study, a group contribution method (GCM) is developed to predict the aqueous phase HO* rate constants for the following reaction mechanisms: (1) H-atom abstraction, (2) HO* addition to alkenes, (3) HO* addition to aromatic compounds, and (4) HO* interaction with sulfur (S)-, nitrogen (N)-, or phosphorus (P)-atom-containing compounds. The GCM hypothesizes that an observed experimental rate constant for a given organic compound is the combined rate of all elementary reactions involving HO*, which can be estimated using the Arrhenius activation energy, E(a), and temperature. Each E(a) for those elementary reactions can be comprised of two parts: (1) a base part that includes a reactive bond in each reaction mechanism and (2) contributions from its neighboring functional groups. The GCM includes 66 group rate constants and 80 group contribution factors, which characterize each HO* reaction mechanism with steric effects of the chemical structure groups and impacts of the neighboring functional groups, respectively. Literature-reported experimental HO* rate constants for 310 and 124 compounds were used for calibration and prediction, respectively. The genetic algorithms were used to determine the group rate constants and group contribution factors. The group contribution factors for H-atom abstraction and HO* addition to the aromatic compounds were found to linearly correlate with the Taft constants, sigma*, and electrophilic substituent parameters, sigma+, respectively. The best calibrations for 83% (257 rate constants) and predictions for 62% (77

  9. Standard Test Method for Measuring Fast-Neutron Reaction Rates by Radioactivation of Titanium

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2008-01-01

    1.1 This test method covers procedures for measuring reaction rates by the activation reactions 46Ti(n,p) 46Sc + 47Ti(n, np)46Sc. Note 1—Since the cross section for the (n,np) reaction is relatively small for energies less than 12 MeV and is not easily distinguished from that of the (n,p) reaction, this test method will refer to the (n,p) reaction only. 1.2 The reaction is useful for measuring neutrons with energies above approximately 4.4 MeV and for irradiation times up to about 250 days (for longer irradiations, see Practice E 261). 1.3 With suitable techniques, fission-neutron fluence rates above 109 cm–2·s–1 can be determined. However, in the presence of a high thermal-neutron fluence rate, 46Sc depletion should be investigated. 1.4 Detailed procedures for other fast-neutron detectors are referenced in Practice E 261. 1.5 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard. 1.6 This standard does not purport to address all...

  10. Reaction rate constants of H-abstraction by OH from large ketones: measurements and site-specific rate rules.

    Science.gov (United States)

    Badra, Jihad; Elwardany, Ahmed E; Farooq, Aamir

    2014-06-28

    Reaction rate constants of the reaction of four large ketones with hydroxyl (OH) are investigated behind reflected shock waves using OH laser absorption. The studied ketones are isomers of hexanone and include 2-hexanone, 3-hexanone, 3-methyl-2-pentanone, and 4-methl-2-pentanone. Rate constants are measured under pseudo-first-order kinetics at temperatures ranging from 866 K to 1375 K and pressures near 1.5 atm. The reported high-temperature rate constant measurements are the first direct measurements for these ketones under combustion-relevant conditions. The effects of the position of the carbonyl group (C=O) and methyl (CH3) branching on the overall rate constant with OH are examined. Using previously published data, rate constant expressions covering, low-to-high temperatures, are developed for acetone, 2-butanone, 3-pentanone, and the hexanone isomers studied here. These Arrhenius expressions are used to devise rate rules for H-abstraction from various sites. Specifically, the current scheme is applied with good success to H-abstraction by OH from a series of n-ketones. Finally, general expressions for primary and secondary site-specific H-abstraction by OH from ketones are proposed as follows (the subscript numbers indicate the number of carbon atoms bonded to the next-nearest-neighbor carbon atom, the subscript CO indicates that the abstraction is from a site next to the carbonyl group (C=O), and the prime is used to differentiate different neighboring environments of a methylene group):

  11. Degradation of (14)C-labeled few layer graphene via Fenton reaction: Reaction rates, characterization of reaction products, and potential ecological effects.

    Science.gov (United States)

    Feng, Yiping; Lu, Kun; Mao, Liang; Guo, Xiangke; Gao, Shixiang; Petersen, Elijah J

    2015-11-01

    Graphene has attracted considerable commercial interest due to its numerous potential applications. It is inevitable that graphene will be released into the environment during the production and usage of graphene-enabled consumer products, but the potential transformations of graphene in the environment are not well understood. In this study, (14)C-labeled few layer graphene (FLG) enabled quantitative measurements of FLG degradation rates induced by the iron/hydrogen peroxide induced Fenton reaction. Quantification of (14)CO2 production from (14)C-labeled FLG revealed significant degradation of FLG after 3 days with high H2O2 (200 mmol L(-1)) and iron (100 μmol L(-1)) concentrations but substantially lower rates under environmentally relevant conditions (0.2-20 mmol L(-1) H2O2 and 4 μmol L(-1) Fe(3+)). Importantly, the carbon-14 labeling technique allowed for quantification of the FLG degradation rate at concentrations nearly four orders of magnitude lower than those typically used in other studies. These measurements revealed substantially faster degradation rates at lower FLG concentrations and thus studies with higher FLG concentrations may underestimate the degradation rates. Analysis of structural changes to FLG using multiple orthogonal methods revealed significant FLG oxidation and multiple reaction byproducts. Lastly, assessment of accumulation of the degraded FLG and intermediates using aquatic organism Daphnia magna revealed substantially decreased body burdens, which implied that the changes to FLG caused by the Fenton reaction may dramatically impact its potential ecological effects. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Reaction rate estimation of controlled-release antifouling paint binders: Rosin-based systems

    DEFF Research Database (Denmark)

    Meseguer Yebra, Diego; Kiil, Søren; Dam-Johansen, Kim

    2005-01-01

    accuracies. The latter is important because very low steady state reaction rates (about 0.70 +/- 0.26 mu g Zn(2+)cm(-2)day(-1) at 25 degrees C and pH 8.2) are measured. Steady state reaction rates of Cu2+- and Mg2+ -derivatives are also determined and discussed. The experimental procedures developed are used...... to the hydroxide ion concentration, a, is 0.86 +/- 0.42. L-znR is the estimated solubility product of the ZnR resin which has a value of 3.1 x 10(-12) (mol/l)(-3) (about 6 mg Zn2+/l in equilibrium). The low value of the activation energy is believed to result from the complex reaction mechanisms hypothesised......+ for Cu2+ in the resin structure during paint dispersion and immersion results in a lower reaction rate compared to the pure ZnR. Cu-carboxylate has a reaction rate of about 5.8 +/- 1.0 mu g CuR cm(-2) day(-1) at 25 degrees C and pH 8.2. The presence of Mg and Na compounds (probably Mg- and Na...

  13. Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

    Science.gov (United States)

    Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

    1991-01-01

    The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

  14. Houdini for Astrophysical Visualization

    Science.gov (United States)

    Naiman, J. P.; Borkiewicz, Kalina; Christensen, A. J.

    2017-05-01

    The rapid growth in scale and complexity of both computational and observational astrophysics over the past decade necessitates efficient and intuitive methods for examining and visualizing large data sets. Here, we discuss some newly developed tools used to import and manipulate astrophysical data into the three-dimensional visual effects software, Houdini. This software is widely used by visual effects artists, but a recently implemented Python API now allows astronomers to more easily use Houdini as a visualization tool. This paper includes a description of features, workflow, and various example visualizations. The project website, www.ytini.com, is aimed at a scientific audience and contains Houdini tutorials and links to the Python script Bitbucket repository to simplify the process of importing and rendering astrophysical data.

  15. Temperature dependence of electrocatalytic and photocatalytic oxygen evolution reaction rates using NiFe oxide

    KAUST Repository

    Nurlaela, Ela

    2016-01-25

    The present work compares oxygen evolution reaction (OER) in electrocatalysis and photocatalysis in aqueous solutions using nanostructured NiFeOx as catalysts. The impacts of pH and reaction temperature on the electrocatalytic and photocatalytic OER kinetics were investigated. For electrocatalysis, a NiFeOx catalyst was hydrothermally decorated on Ni foam. In 1 M KOH solution, the NiFeOx electrocatalyst achieved 10 mA cm-2 at an overpotential of 260 mV. The same catalyst was decorated on the surface of Ta3N5 photocatalyst powder. The reaction was conducted in the presence of 0.1 M Na2S2O8 as a strong electron scavenger, thus likely leading to the OER being kinetically relevant. When compared with the bare Ta3N5, NiFeOx/Ta3N5 demonstrated a 5-fold improvement in photocatalytic activity in the OER under visible light irradiation, achieving a quantum efficiency of 24 % at 480 nm. Under the conditions investigated, a strong correlation between the electrocatalytic and photocatalytic performances was identified: an improvement in electrocatalysis corresponded with an improvement in photocatalysis without altering the identity of the materials. The rate change at different pH was likely associated with electrocatalytic kinetics that accordingly influenced the photocatalytic rates. The sensitivity of the reaction rates with respective to the reaction temperature resulted in an apparent activation energy of 25 kJ mol-1 in electrocatalysis, whereas that in photocatalysis was 16 kJ mol-1. The origin of the difference in these activation energy values is likely attributed to the possible effects of temperature on the individual thermodynamic and kinetic parameters of the reaction process. The work described herein demonstrates a method of “transferring the knowledge of electrocatalysis to photocatalysis” as a strong tool to rationally and quantitatively understand the complex reaction schemes involved in photocatalytic reactions.

  16. Reaction rate constant of HO2+O3 measured by detecting HO2 from photofragment fluorescence

    Science.gov (United States)

    Manzanares, E. R.; Suto, Masako; Lee, Long C.; Coffey, Dewitt, Jr.

    1986-01-01

    A room-temperature discharge-flow system investigation of the rate constant for the reaction 'HO2 + O3 yields OH + 2O2' has detected HO2 through the OH(A-X) fluorescence produced by photodissociative excitation of HO2 at 147 nm. A reaction rate constant of 1.9 + or - 0.3 x 10 to the -15th cu cm/molecule per sec is obtained from first-order decay of HO2 in excess O3; this agrees well with published data.

  17. Breakup of proton-rich nuclei ^24Si and ^23Al at intermediate energies for reaction rates in explosive H-burning in novae and X-ray bursts

    Science.gov (United States)

    Banu, A.; Trache, L.; Tribble, R. E.; Roeder, B.; Simmons, E.; Orr, N.; Chartier, M.; Lemmon, R.; Catford, W.; Freer, M.; Carstoiu, F.; Horoi, M.; Bonaccorso, A.; et al.

    2009-10-01

    We present the use of one-proton-removal reactions of loosely bound nuclei at intermediate energies as an indirect method in nuclear astrophysics, with particular reference to the results of a GANIL experiment with a cocktail beam around ^23Al at 50 MeV/nucleon. Momentum distributions of the core fragments, inclusive and in coincidence with gamma rays, from which we determine configuration mixing in the structure of the ground states of the projectile nuclei, were measured. The method has the advantage that it can be used for beams of low quality, such as cocktail beams, and intensities as low as a few pps. These breakup reactions provide information on H-burning reaction rates for ^22Mg(p,γ)^23Al and ^23Al(p,γ)^24Si, important in novae and X-ray bursts.

  18. Astrophysics in a nutshell

    CERN Document Server

    Maoz, Dan

    2016-01-01

    Winner of the American Astronomical Society's Chambliss Award, Astrophysics in a Nutshell has become the text of choice in astrophysics courses for science majors at top universities in North America and beyond. In this expanded and fully updated second edition, the book gets even better, with a new chapter on extrasolar planets; a greatly expanded chapter on the interstellar medium; fully updated facts and figures on all subjects, from the observed properties of white dwarfs to the latest results from precision cosmology; and additional instructive problem sets. Throughout, the text features the same focused, concise style and emphasis on physics intuition that have made the book a favorite of students and teachers.

  19. Theoretical astrophysics an introduction

    CERN Document Server

    Bartelmann, Matthias

    2013-01-01

    A concise yet comprehensive introduction to the central theoretical concepts of modern astrophysics, presenting hydrodynamics, radiation, and stellar dynamics all in one textbook. Adopting a modular structure, the author illustrates a small number of fundamental physical methods and principles, which are sufficient to describe and understand a wide range of seemingly very diverse astrophysical phenomena and processes. For example, the formulae that define the macroscopic behavior of stellar systems are all derived in the same way from the microscopic distribution function. This function it

  20. Photochemistry of solutes in/on ice: reaction rate dependence on sample orientation and photon flux

    Science.gov (United States)

    Hullar, T.; Anastasio, C.

    2015-12-01

    Particularly in polar regions, photochemical reactions in snowpacks can be an important mechanism for transforming organic and inorganic compounds. Chemicals within snow and ice are found in three different compartments: distributed in the bulk ice, concentrated in liquid-like regions (LLRs) within the ice matrix (such as at grain boundaries), or present in quasi-liquid layers (QLLs) at the air-ice interface. While some previous work suggested reaction rates may vary in these different compartments, our preliminary experiments found similar reaction rates in all three compartments, as well as in aqueous solution. Previous work also suggested reaction rate constants may be independent of photon flux under certain illumination conditions. Here, we extend our investigations to measure reaction rate constants in ice samples with different orientations to the illumination source, which our work thus far suggests may impact the measured rate constants. Polycyclic aromatic hydrocarbons (PAHs) are common pollutants in snow and ice. We first prepared aqueous solutions of a single PAH. We then froze these samples using various methods previously shown to segregate the solute into known locations in the ice matrix. With simulated polar sunlight, we illuminated these samples and measured photon flux (using 2-nitrobenzaldehyde as a chemical actinometer) and photodecay of the PAH. Using this information, we normalized the rate of PAH loss to the photon flux and calculated the rate constants for PAH photodegradation under various freezing conditions, photon fluxes, and sample orientations. We will report on the impact of these variables on PAH photodegradation as well as the effect of varying the photon flux.

  1. ARTICLE Predicting Rate Constants for Nucleophilic Reactions of Amines with Diarylcarbenium Ions Using an ONIOM Method

    Science.gov (United States)

    Zhang, Zhi-ping; Wang, Chen; Fu, Yao; Guo, Qing-xiang

    2010-12-01

    The rate constants of the nucleophilic reactions between amines and benzhydrylium ions were calculated using first-principles theoretical methods. Solvation models including PCM, CPCM, and COSMORS, as well as different types of atomic radii including UA0, UAKS, UAHF, Bondi, and UFF, and several single-point energy calculation methods (B3LYP, B3P86, B3PW91, BHANDH, PBEPBE, BMK, M06, MP2, and ONIOM method) were examined. By comparing the correlation between experimental rate constants and the calculated values, the ONIOM(CCSD(T)/6-311++G(2df,2p):B3LYP/6-311++G(2df,2p))// B3LYP/6-31G(d)/PCM/UFF) method was found to perform the best. This method was then employed to calculate the rate constants of the reactions between diverse amines and diarylcarbenium ions. The calculated rate constants for 65 reactions of amines with diarylcarbenium ions are in agreement with the experimental values, indicating that it is feasible to predict the rate constant of a reaction between an amine and a diarylcarbenium ion through ab initio calculation.

  2. Correlation analysis of the progesterone-induced sperm acrosome reaction rate and the fertilisation rate in vitro.

    Science.gov (United States)

    Jiang, T; Qin, Y; Ye, T; Wang, Y; Pan, J; Zhu, Y; Duan, L; Li, K; Teng, X

    2015-10-01

    In this study, we aimed to investigate whether progesterone-induced acrosome reaction (AR) rate could be an indicator for fertilisation rate in vitro. Twenty-six couples with unexplained infertility and undergoing in vitro fertilisation (IVF) treatment were involved. On the oocytes retrieval day after routine IVF, residual sperm samples were collected to receive progesterone induction (progesterone group) or not (control group). AR rate was calculated and fertilisation rate was recorded. The correlation between progesterone-induced AR and fertilisation rate and between sperm normal morphology and 3PN (tripronuclear) were analysed using the Spearman correlation analysis. The AR rate of progesterone group was statistically higher than that of the control group (15.6 ± 5.88% versus 9.66 ± 5.771%, P rate (r = -0.053, P > 0.01) or rate of high-quality embryo development (r = -0.055, P > 0.01). Normal sperm morphology also showed no significant correlation with the amount of 3PN zygotes (r = 0.029, P > 0.01), rate of 3PN zygotes production (r = 0.20, P > 0.01), rate of 3PN embryo development (r = -0.406, P > 0.01), fertilisation rate (r = -0.148, P > 0.01) or progesterone-induced AR rate (r = 0.214, P > 0.01). Progesterone can induce AR in vitro significantly; however, the progesterone-induced AR may not be used to indicate fertilisation rate. © 2014 Blackwell Verlag GmbH.

  3. Simulations of Astrophysical fluid instabilities

    Science.gov (United States)

    Calder, A. C.; Fryxell, B.; Rosner, R.; Dursi, L. J.; Olson, K.; Ricker, P. M.; Timmes, F. X.; Zingale, M.; MacNeice, P.; Tufo, H. M.

    2001-10-01

    We present direct numerical simulations of mixing at Rayleigh-Taylor unstable interfaces performed with the FLASH code, developed at the ASCI/Alliances Center for Astrophysical Thermonuclear Flashes at the University of Chicago. We present initial results of single-mode studies in two and three dimensions. Our results indicate that three-dimensional instabilities grow significantly faster than two-dimensional instabilities and that grid resolution can have a significant effect on instability growth rates. We also find that unphysical diffusive mixing occurs at the fluid interface, particularly in poorly resolved simulations. .

  4. The influence of the sequence of nanoparticles injection to solution on the rate of fibrinogen-thrombin reaction

    Science.gov (United States)

    Kirichenko, M. N.; Krivokhiza, S. V.; Chaikov, L. L.; Bulychev, N. A.

    2017-01-01

    The influence of Fe2O3 nanoparticles on the rate of fibrinogen-thrombin reaction is studied. The nanoparticles were obtained in acoustoplasma discharge with cavitation. The sequence of nanoparticles injection appeared to change dramatically the rate and result of enzymatic reaction. In case of nanoparticles injection to fibrinogen before thrombin addition, enzymatic reaction practically stopped at the first stage. The mixing of nanoparticles with thrombin before its addition to fibrinogen leads to acceleration of gel formation in comparison with reaction without nanoparticles. We believe that Fe2O3 nanoparticles can modify the rate of enzymatic reaction, in one case acting as inhibitors of the reaction and as activators in other.

  5. Consistency between kinetics and thermodynamics: general scaling conditions for reaction rates of nonlinear chemical systems without constraints far from equilibrium.

    Science.gov (United States)

    Vlad, Marcel O; Popa, Vlad T; Ross, John

    2011-02-03

    We examine the problem of consistency between the kinetic and thermodynamic descriptions of reaction networks. We focus on reaction networks with linearly dependent (but generally kinetically independent) reactions for which only some of the stoichiometric vectors attached to the different reactions are linearly independent. We show that for elementary reactions without constraints preventing the system from approaching equilibrium there are general scaling relations for nonequilibrium rates, one for each linearly dependent reaction. These scaling relations express the ratios of the forward and backward rates of the linearly dependent reactions in terms of products of the ratios of the forward and backward rates of the linearly independent reactions raised to different scaling powers; the scaling powers are elements of the transformation matrix, which relates the linearly dependent stoichiometric vectors to the linearly independent stoichiometric vectors. These relations are valid for any network of elementary reactions without constraints, linear or nonlinear kinetics, far from equilibrium or close to equilibrium. We show that similar scaling relations for the reaction routes exist for networks of nonelementary reactions described by the Horiuti-Temkin theory of reaction routes where the linear dependence of the mechanistic (elementary) reactions is transferred to the overall (route) reactions. However, in this case, the scaling conditions are valid only at the steady state. General relationships between reaction rates of the two levels of description are presented. These relationships are illustrated for a specific complex reaction: radical chlorination of ethylene.

  6. New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations.

    Science.gov (United States)

    Fleming, Kelly L; Tiwary, Pratyush; Pfaendtner, Jim

    2016-01-21

    Herein, we demonstrate a convenient approach to systematically investigate chemical reaction dynamics using the metadynamics (MetaD) family of enhanced sampling methods. Using a symmetric SN2 reaction as a model system, we applied infrequent metadynamics, a theoretical framework based on acceleration factors, to quantitatively estimate the rate of reaction from biased and unbiased simulations. A systematic study of the algorithm and its application to chemical reactions was performed by sampling over 5000 independent reaction events. Additionally, we quantitatively reweighed exhaustive free-energy calculations to obtain the reaction potential-energy surface and showed that infrequent metadynamics works to effectively determine Arrhenius-like activation energies. Exact agreement with unbiased high-temperature kinetics is also shown. The feasibility of using the approach on actual ab initio molecular dynamics calculations is then presented by using Car-Parrinello MD+MetaD to sample the same reaction using only 10-20 calculations of the rare event. Owing to the ease of use and comparatively low-cost of computation, the approach has extensive potential applications for catalysis, combustion, pyrolysis, and enzymology.

  7. The Effects of New Nuclear Reaction Rates and Opacities on Hydrodynamic Simulations of the Nova Outburst

    Science.gov (United States)

    Starrfield, S.; Sparks, W. M.; Truran, J. W.; Wiescher, M. C.

    2000-04-01

    We report on the results of new calculations of thermonuclear runaways on 1.25 Msolar oxygen, neon, and magnesium white dwarfs, using our one-dimensional, fully implicit, hydrodynamic stellar evolution code that includes a large nuclear reaction network. We have updated the nuclear reaction network by including both new and improved experimental and theoretical determinations of the nuclear reaction rates. We have also incorporated the carbon-rich OPAL opacity tables. Our results show that the changes in the reaction rates and opacities that we have introduced produce important changes with respect to our previous studies. For example, a smaller amount of 26Al is produced, while the abundances of 31P and 32S increase by factors of more than 2. This change is attributed to the increased proton-capture reaction rates for some of the intermediate-mass nuclei near 26Al and beyond, such that nuclear fusion to higher mass nuclei is enhanced. We also find that our predicted values for the amount of mass ejected in the outburst are at least a factor of 10 less than observed. The low values for the amount of ejected mass is a consequence of the fact that the OPAL opacities are larger than those we previously used, which results in more heat being trapped in the nuclear-burning regions and, therefore, less mass being accreted onto the white dwarf.

  8. Photochemistry of Solutes in Different Locations in/on Ice. Part II: Reaction Rate Measurements

    Science.gov (United States)

    Hullar, T.; Anastasio, C.

    2014-12-01

    Particularly in polar regions, photochemical reactions in snowpacks can be an important mechanism for transforming organic and inorganic compounds. Chemicals within snow and ice are found in three different compartments: distributed in the bulk ice, concentrated in liquid-like regions (LLRs) within the ice matrix (such as at grain boundaries), or in quasi-liquid layers at the air-ice interface. While some experiments suggest reaction rates may vary in these different compartments, it is not clear if the reaction rates are different or if the changes are due to variations in the reaction environment (such as photon flux). A companion presentation discusses our work identifying solute location in laboratory ice samples; here, we describe experimental measurements of reaction rates in different ice compartments. Polycyclic aromatic hydrocarbons (PAHs) are common pollutants in snow and ice. We first prepared aqueous solutions of a single PAH. We then froze these samples using various methods that segregate the solute into different locations in the ice matrix. With simulated sunlight, we illuminated these samples and measured photon flux (using 2-nitrobenzaldehyde) and the photodecay of the PAH. We will discuss differences in PAH photochemistry as a function of location in the ice sample and the implications of these results for environmental snow and ice.

  9. Determination of reaction mechanisms and rates involving SO and NO radicals

    Science.gov (United States)

    Wijesingha, Manoj; Nanayakkara, Asiri

    2015-12-01

    Reaction rates and mechanisms involving radicals SO and NO are studied using ab initio electronic structure methods and transition-state theory calculations for the temperature range 200 K-2000 K. The molecules involved in these reactions are optimized at CCSD levels with basis set cc-PVTZ. The potential energy surface is determined computationally by MP2/6-31G(d,p) method. Moreover CCSD/cc-PVTZ levels of theory are employed to locate stationary points, which are then characterized by calculation of vibrational frequencies to locate the transition states. In this investigation, we find that the possible products in the ground state consist of cis-SONO, SNO2, trans-SONO, cis-NOSO, t-NOSO, NSO2, cis-OSNO, trans-OSNO, S + NO2 and N + SO2. All intermediate states of the reaction SO + NO are positive energy of formation relative to the reactants. According to the reaction profiles of SO + NO, the molecular structures of the reactants are shifted to S + NO2 (49.02 kcal/mol) and N + SO2 (25.22 kcal/mol) through four transition structures and shifted to trans-OSNO (13.39 kcal/mol) via three transition structures. The rates calculated with variational transition state theory show that for the temperature range 200 K-2000 K, three parameter Arrhenius equation produces the most accurate reaction rates.

  10. Upper limit of a tunneling reaction rate for D-+H2 →HD+H-

    Science.gov (United States)

    Endres, Eric S.; Lakhamanskaya, Olga; Simpson, Malcolm; Spieler, Steffen; Wester, Roland

    2017-02-01

    The exothermic proton transfer reaction D-+H2→ HD+H- is known to proceed over a barrier of about 0.33 eV. Here we investigate whether this reaction may occur at low temperatures via tunneling through this barrier. The experiments were carried out in a cryogenic 22-pole ion trap, which provides a high sensitivity for slow ion-molecule reactions. Our experiments show no sign of the tunneling reaction with an upper limit to the rate coefficient of 2.6 ×10-18 cm3/s obtained from the decrease of the D- signal and 9 ×10-19 cm3/s from the absence of an increase of H-. Background impurities were identified to be the main limitation of the sensitivity.

  11. Electrochemical reaction rates in a dye sentisised solar cell - the iodide/tri-iodide redox system

    DEFF Research Database (Denmark)

    Bay, Lasse; West, Keld; Winter-Jensen, Bjørn

    2006-01-01

    The electrochemical reaction rate of the redox couple iodide / tri-iodide in acetonitrile is characterised by impedance spectroscopy. Different electrode materials relevant for the function of dye-sensitised solar cells (DSSC) are investigated. Preferably, the reaction with the iodide / tri......-iodide couple should be fast at the counter electrode, i.e. this electrode must have a high catalytic activity towards the redox couple, and the same reaction must be slow on the photo electrode. The catalytic activity is investigated for platinum, poly(3,4-ethylenedioxythiophene) (PEDOT), polypyrrole (PPy......), and polyaniline (PANI) - all deposited onto fluorine doped tin oxide (FTO) glass. Both Pt and PEDOT are found to have sufficiently high catalytic activities for practical use as counter electrode in DSSC. The reaction resistance on FTO and anatase confirmed the beneficial effect of a compact anatase layer on top...

  12. Examining the reaction of monetary policy to exchange rate changes: A nonlinear ARDL approach

    Science.gov (United States)

    Manogaran, Lavaneesvari; Sek, Siok Kun

    2017-04-01

    Previous studies showed the exchange rate changes can have significant impacts on macroeconomic performance. Over fluctuation of exchange rate may lead to economic instability. Hence, monetary policy rule tends to react to exchange rate changes. Especially, in emerging economies where the policy-maker tends to limit the exchange rate movement through interventions. In this study, we seek to investigate how the monetary policy rule reacts to exchange rate changes. The nonlinear autoregressive distributed lag (NARDL) model is applied to capture the asymmetric effect of exchange rate changes on monetary policy reaction function (interest rate). We focus the study in ASEAN5 countries (Indonesia, Malaysia, Philippines, Thailand and Singapore). The results indicated the existence of asymmetric effect of exchange rates changes on the monetary reaction function for all ASEAN5 countries in the long-run. Where, in majority of the cases the monetary policy is reacting to the appreciation and depreciation of exchange rate by raising the policy rate. This affirms the intervention of policymakers with the `fear of floating' behavior.

  13. Measuring kinetic rate constants of multiple-component reactions with optical biosensors.

    Science.gov (United States)

    Edwards, David A; Evans, Ryan M; Li, Wenbin

    2017-09-15

    One may measure the kinetic rate constants associated with biochemical reactions using an optical biosensor: an instrument in which ligand molecules are convected through a flow cell over a surface to which receptors are immobilized. If there are multiple reactants, one is faced with the problem of fitting multiple kinetic rate constants to one signal, since data from all of the reacting species is lumped together. Even in the presence of ambiguous data, one may use a series of experiments to accurately determine the rate constants. Moreover, the true set of rate constants may be identified by either postprocessing the signals or adjusting the ligand inflow concentrations. Published by Elsevier Inc.

  14. On the saturation of astrophysical dynamos

    DEFF Research Database (Denmark)

    Dorch, Bertil; Archontis, Vasilis

    2004-01-01

    In the context of astrophysical dynamos we illustrate that the no-cosines flow, with zero mean helicity, can drive fast dynamo action and we study the dynamo's mode of operation during both the linear and non-linear saturation regimes. It turns out that in addition to a high growth rate in the li......In the context of astrophysical dynamos we illustrate that the no-cosines flow, with zero mean helicity, can drive fast dynamo action and we study the dynamo's mode of operation during both the linear and non-linear saturation regimes. It turns out that in addition to a high growth rate...

  15. Rate constant for the reaction of atomic oxygen with phosphine at 298 K

    Science.gov (United States)

    Stief, L. J.; Payne, W. A.; Nava, D. F.

    1987-01-01

    The rate constant for the reaction of atomic oxygen with phosphine has been measured at 298 K using flash photolysis combined with time-resolved detection of O(3P) via resonance fluorescence. Atomic oxygen was produced by flash photolysis of N2O or NO highly diluted in argon. The results were shown to be independent of (PH3), (O), total pressure and the source of O(3P). The mean value of all the experiments is k1 = (3.6 + or -0.8) x 10 to the -11th cu cm/s (1 sigma). Two previous measurements of k1 differed by more than an order of magnitude, and the results support the higher value obtained in a discharge flow-mass spectrometry study. A comparison with rate data for other atomic and free radical reactions with phosphine is presented, and the role of these reactions in the aeronomy or photochemistry of Jupiter and Saturn is briefly considered.

  16. Rate constant for the reaction of O(3P) with diacetylene from 210 to 423 K

    Science.gov (United States)

    Mitchell, M. B.; Nava, D. F.; Stief, L. J.

    1986-01-01

    The absolute rate constant for the reaction of O(3P) with diacetylene (C4H2) has been measured as a function of pressure and temperature by the flash-photolysis/resonance-fluorescence method. At 298 K and below, no pressure dependence of the rate constant was observed, but at 423 K a moderate (factor-of-2) increase was detected in the range 3 to 75 torr Ar.Results at or near the high-pressure limit are represented by an Arrhenius expression over the temperature range 210 to 423 K. The results are compared with previous determinations, all of which employed the discharge-flow/mass-spectrometry technique. The mechanism of the reaction is considered, including both primary and secondary processes. The heats of formation of the reactants, adducts, and products for the O(3P) + C4H2 reaction are discussed and contrasted with those for O(3P) + C2H2.

  17. The effect of flow rate on the oscillatory activation energy of an oscillating reaction

    Science.gov (United States)

    Monteiro, Emily V.; Varela, Hamilton; Faria, Roberto B.

    2017-09-01

    The simultaneous influence of temperature and flow rate (k0) in the oscillatory regime of the bromate-oxalic acid-acetone-Ce(III) oscillating reaction was investigated. The influence of temperature was evaluated in terms of the oscillatory activation energy (Eω), which was determined at different flow rates. Increasing k0, the oscillatory activation energy is decreased, tending to a limit value, Eω∞. The sensitivity of Eω with k0 is described by the parameter η = dEω/d(1/k0). Eω∞ and η are global properties of any particular oscillating reaction and describes a correlation between the dynamical behavior and temperature, and should be used when comparing different oscillating reactions.

  18. Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.

    Science.gov (United States)

    Meisner, Jan; Kästner, Johannes

    2016-05-07

    We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized multidimensional tunneling were applied using a fitted potential energy surface [J. Chen et al., J. Chem. Phys. 138, 154301 (2013)]. All possible protium/deuterium isotopologues were considered. Atom tunneling increases at about 250 K (200 K for deuterium transfer). Even at 50 K the rate constants of all isotopologues remain in the interval 4 ⋅ 10(-20) to 4 ⋅ 10(-17) cm(3) s(-1), demonstrating that even deuterated versions of the title reaction are possibly relevant to astrochemical processes in molecular clouds. The transferred hydrogen atom dominates the kinetic isotope effect at all temperatures.

  19. The rate constant for the CO + H2O2 reaction

    DEFF Research Database (Denmark)

    Glarborg, Peter; Marshall, Paul

    2009-01-01

    The rate constant for the reaction CO + H2O2 -> HOCO + OH (R1) at 713 K is determined based on the batch reactor experiments of Baldwin et al. [ R. R. Baldwin, R. W. Walker, S. J. Webster, Combust. Flame 15 (1970) 167] on decomposition of H2O2 sensitized by CO. The value, k(1) (713 K) = 8.1 x 10......(2) cm(3) mol(-1) s(-1), is consistent with spin-unrestricted density functional theory. Extrapolation to a wider temperature range through ab initio calculations yields the rate constant k(1) = 3.6 x 10(4)T(2.5) exp(-14425[K]/T) cm(3) mol(-1) s(-1). The reaction is probably of minor importance...... in combustion. The present analysis reconciles the batch reactor data of Baldwin et al. with recent high-level theoretical work on the CO + HO2 reaction....

  20. SENSMG: First-Order Sensitivities of Neutron Reaction Rates, Reaction-Rate Ratios, Leakage, keff, and α Using PARTISN

    Energy Technology Data Exchange (ETDEWEB)

    Favorite, Jeffrey A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-11-21

    SENSMG is a tool for computing first-order sensitivities of neutron reaction rates, reaction-rate ratios, leakage, keff, and α using the PARTISN multigroup discrete-ordinates code. SENSMG computes sensitivities to all of the transport cross sections and data (total, fission, nu, chi, and all scattering moments), two edit cross sections (absorption and capture), and the density for every isotope and energy group. It also computes sensitivities to the mass density for every material and derivatives with respect to all interface locations. The tool can be used for one-dimensional spherical (r) and two-dimensional cylindrical (r-z) geometries. The tool can be used for fixed-source and eigenvalue problems. The tool implements Generalized Perturbation Theory (GPT) as discussed by Williams and Stacey. Section II of this report describes the theory behind adjoint-based sensitivities, gives the equations that SENSMG solves, and defines the sensitivities that are output. Section III describes the user interface, including the input file and command line options. Section IV describes the output. Section V gives some notes about the coding that may be of interest. Section VI discusses verification, which is ongoing. Section VII lists needs and ideas for future work. Appendix A lists all of the input files whose results are presented in Sec. VI.

  1. Studying Nuclear Astrophysics at NIF

    Energy Technology Data Exchange (ETDEWEB)

    Boyd, R; Bernstein, L; Brune, C

    2009-07-01

    The National Ignition Facility's primary goal is to generate fusion energy. But the starlike conditions that it creates will also enable NIF scientists to study astrophysically important nuclear reactions. When scientists at the stadium-sized National Ignition Facility attempt to initiate fusion next year, 192 powerful lasers will direct 1.2 MJ of light energy toward a two-mm-diameter pellet of deuterium ({sup 2}H, or D) and tritium ({sup 3}H, or T). Some of that material will be gaseous, but most will be in a frozen shell. The idea is to initiate 'inertial confinement fusion', in which the two hydrogen isotopes fuse to produce helium-4, a neutron, and 17.6 MeV of energy. The light energy will be delivered to the inside walls of a hohlraum, a heavy-metal, centimeter-sized cylinder that houses the pellet. The container's heated walls will produce x rays that impinge on the pellet and ablate its outer surface. The exiting particles push inward on the pellet and compresses the DT fuel. Ultimately a hot spot develops at the pellet's center, where fusion produces {sup 4}He nuclei that have sufficient energy to propagate outward, trigger successive reactions, and finally react the frozen shell. Ignition should last several tens of picoseconds and generate more than 10 MJ of energy and roughly 10{sup 19} neutrons. The temperature will exceed 10{sup 8} K and fuel will be compressed to a density of several hundred g/cm{sup 3}, both considerably greater than at the center of the Sun. The figure shows a cutaway view of NIF. The extreme conditions that will be produced there simulate those in nuclear weapons and inside stars. For that reason, the facility is an important part of the US stockpile stewardship program, designed to assess the nation's aging nuclear stockpile without doing nuclear tests. In this Quick Study we consider a third application of NIF - using the extraordinary conditions it will produce to perform experiments in basic

  2. Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

    Energy Technology Data Exchange (ETDEWEB)

    Hele, Timothy J. H., E-mail: tjhh2@cam.ac.uk [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Suleimanov, Yury V. [Computation-based Science and Technology Research Center, Cyprus Institute, 20 Kavafi St., Nicosia 2121 (Cyprus); Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)

    2015-08-21

    We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time transition-state theory limit is identical to rigorous quantum transition-state theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H + H{sub 2}, D + MuH, and F + H{sub 2}, and the prototypical polyatomic reaction H + CH{sub 4}. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is approximately equal to, or less accurate than, ring polymer molecular dynamics for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.

  3. The influence of SPS heating rates on the synthesis reaction of tantalum diboride

    Directory of Open Access Journals (Sweden)

    Jolanta Laszkiewicz-Łukasik

    2016-07-01

    Full Text Available TaB2 is a material from the Ultra High Temperature Ceramics group and is rather unexplored because it is difficult to procure the raw materials and to densify TaB2. Using SPS technique to realize reactive sintering processes of powders mixture according to the reaction Ta + 2B → TaB2 makes it possible to achieve TaB2 in one technological step. The aim of the study was to determine the influence of heating rates on the synthesis reaction and on the multistage densification mechanisms during SPS processes. The mixture was sintered at constant parameters of 2200 °C, 48 MPa for 5 min with the usage of heating rates from 50 °C/min up to 400 °C/min. The densification processes were studied through analyzing the shrinkage of powder compacts during SPS (Spark Plasma Sintering processes. The comparison of the densification curves indicates that the reactions do not proceed completely at slow heating rates. Namely, too low heating rates contribute to the sintering of tantalum before the synthesis reaction and demonstrate the presence of boron in liquid state. The best material obtained in this study has Young's modulus 571 GPa, Vickers hardness 20.7 GPa (HV1 and indentation fracture toughness KIC 4.7 MPa m1/2.

  4. The influence of SPS heating rates on the synthesis reaction of tantalum diboride

    Energy Technology Data Exchange (ETDEWEB)

    Laszkiewicz-Lukasik, J.; Jaworska, L.; Putyra, P.; Klimczyk, P.; Garzel, G.

    2016-07-01

    TaB2 is a material from the Ultra High Temperature Ceramics group and is rather unexplored because it is difficult to procure the raw materials and to densify TaB2. Using SPS technique to realize reactive sintering processes of powders mixture according to the reaction Ta+2B→TaB2 makes it possible to achieve TaB2 in one technological step. The aim of the study was to determine the influence of heating rates on the synthesis reaction and on the multistage densification mechanisms during SPS processes. The mixture was sintered at constant parameters of 2200°C, 48MPa for 5min with the usage of heating rates from 50°C/min up to 400°C/min. The densification processes were studied through analyzing the shrinkage of powder compacts during SPS (Spark Plasma Sintering) processes. The comparison of the densification curves indicates that the reactions do not proceed completely at slow heating rates. Namely, too low heating rates contribute to the sintering of tantalum before the synthesis reaction and demonstrate the presence of boron in liquid state. The best material obtained in this study has Young's modulus 571GPa, Vickers hardness 20.7GPa (HV1) and indentation fracture toughness KIC 4.7MPam1/2. (Author)

  5. Generalization of the Activated Complex Theory of Reaction Rates. II. Classical Mechanical Treatment

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

    In its usual classical form activated complex theory assumes a particular expression for the kinetic energy of the reacting system -- one associated with a rectilinear motion along the reaction coordinate. The derivation of the rate expression given in the present paper is based on the general kinetic energy expression.

  6. High precision prepolymerization of propylene at extremely low reaction rates-kinetics and morphology

    NARCIS (Netherlands)

    Pater, J.T.M.; Weickert, G.; Loos, Joachim; van Swaaij, Willibrordus Petrus Maria

    2001-01-01

    one-liter slurry phase polymerization reactor was set-up to carry out catalytic polymerizations of propylene at low reaction rates. The catalyst system used in this work was a fourth generation Ziegler-Natta catalyst, with tri-ethyl aluminum as cocatalyst and di-cyclopentyl dimethoxy silane as

  7. Effect of Conceptual Change Approach on Students' Understanding of Reaction Rate Concepts

    Science.gov (United States)

    Kingir, Sevgi; Geban, Omer

    2012-01-01

    The purpose of the present study was to investigate the effect of conceptual change text oriented instruction compared to traditional instruction on 10th grade students' understanding of reaction rate concepts. 45 students from two classes of the same teacher in a public high school participated in this study. Students in the experimental group…

  8. The Effect of Conceptual Change Pedagogy on Students' Conceptions of Rate of Reaction

    Science.gov (United States)

    Calik, Muammer; Kolomuc, Ali; Karagolge, Zafer

    2010-01-01

    This paper reports on an investigation of the effect of conceptual change pedagogy on students' conceptions of "rate of reaction" concepts. The study used a pre-test/post-test non-equivalent comparison group design approach and the sample consisted of 72 Turkish grade-11 students (aged 16-18 years) selected from two intact classrooms.…

  9. Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

    Science.gov (United States)

    Hele, Timothy J H; Suleimanov, Yury V

    2015-08-21

    We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time transition-state theory limit is identical to rigorous quantum transition-state theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H + H2, D + MuH, and F + H2, and the prototypical polyatomic reaction H + CH4. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is approximately equal to, or less accurate than, ring polymer molecular dynamics for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.

  10. Efficient Computation of Transition State Resonances and Reaction Rates from a Quantum Normal Form

    NARCIS (Netherlands)

    Schubert, Roman; Waalkens, Holger; Wiggins, Stephen

    2006-01-01

    A quantum version of a recent formulation of transition state theory in phase space is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for

  11. Simultaneous time-resolved measurement of the reaction rates and the refractive index of photopolymerization processes

    NARCIS (Netherlands)

    Bak, Tomasz M; Beusink, J Bianca; Subramaniam, Vinod; Kanger, Johannes S

    2010-01-01

    We explore the use of imaging surface plasmon resonance (iSPR) to simultaneously measure the refractive index and reaction rates of the commercially available Ormocore photosensitive resist during photopolymerization. To this end, we adapted a commercially available iSPR device. We demonstrate good

  12. satl model lesson for teaching effect of temperature on rate of reaction

    African Journals Online (AJOL)

    IICBA01

    SATL MODEL LESSON FOR TEACHING EFFECT OF TEMPERATURE. ON RATE OF REACTION. Shazia Summer, Anam Shafi and Iftikhar Imam Naqvi*. Department of Chemistry, Jinnah University for women, 5C Nazimabad, 74600, Karachi. Pakistan. *Corresponding author email: shaziasamar@hotmail.com. ABSTRACT.

  13. The NASA Astrophysics Program

    Science.gov (United States)

    Zebulum, Ricardo S.

    2011-01-01

    NASA's scientists are enjoying unprecedented access to astronomy data from space, both from missions launched and operated only by NASA, as well as missions led by other space agencies to which NASA contributed instruments or technology. This paper describes the NASA astrophysics program for the next decade, including NASA's response to the ASTRO2010 Decadal Survey.

  14. Astrophysics: An Integrative Course

    Science.gov (United States)

    Gutsche, Graham D.

    1975-01-01

    Describes a one semester course in introductory stellar astrophysics at the advanced undergraduate level. The course aims to integrate all previously learned physics by applying it to the study of stars. After a brief introductory section on basic astronomical measurements, the main topics covered are stellar atmospheres, stellar structure, and…

  15. Acid-base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer.

    Science.gov (United States)

    Chen, Modi; Titcombe, Mari; Jiang, Jingkun; Jen, Coty; Kuang, Chongai; Fischer, Marc L; Eisele, Fred L; Siepmann, J Ilja; Hanson, David R; Zhao, Jun; McMurry, Peter H

    2012-11-13

    Climate models show that particles formed by nucleation can affect cloud cover and, therefore, the earth's radiation budget. Measurements worldwide show that nucleation rates in the atmospheric boundary layer are positively correlated with concentrations of sulfuric acid vapor. However, current nucleation theories do not correctly predict either the observed nucleation rates or their functional dependence on sulfuric acid concentrations. This paper develops an alternative approach for modeling nucleation rates, based on a sequence of acid-base reactions. The model uses empirical estimates of sulfuric acid evaporation rates obtained from new measurements of neutral molecular clusters. The model predicts that nucleation rates equal the sulfuric acid vapor collision rate times a prefactor that is less than unity and that depends on the concentrations of basic gaseous compounds and preexisting particles. Predicted nucleation rates and their dependence on sulfuric acid vapor concentrations are in reasonable agreement with measurements from Mexico City and Atlanta.

  16. The Effects of Mixing, Reaction Rates, and Stoichiometry on Yield for Mixing Sensitive Reactions—Part I: Model Development

    Directory of Open Access Journals (Sweden)

    Syed Imran A. Shah

    2012-01-01

    Full Text Available There are two classes of mixing sensitive reactions: competitive-consecutive and competitive-parallel. The yield of desired product from these coupled reactions depends on how fast the reactants are brought together. Recent experimental results have suggested that the mixing effect may depend strongly on the stoichiometry of the reactions. To investigate this, a 1D, dimensionless, reaction-diffusion model at the micromixing scale was developed. Assuming constant mass concentration and mass diffusivities, systems of PDE's were derived on a mass fraction basis for both types of reactions. Two dimensionless reaction rate ratios and a single general Damköhler number emerged from the analysis. The resulting dimensionless equations were used to investigate the effects of mixing, reaction rate ratio, and reaction stoichiometry. As expected, decreasing either the striation thickness or the dimensionless rate ratio maximizes yield, the reaction stoichiometry has a considerable effect on yield, and all three variables interact strongly.

  17. Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling.

    Science.gov (United States)

    Habershon, Scott

    2016-04-12

    In a recent article [ J. Chem. Phys. 2015 , 143 , 094106 ], we introduced a novel graph-based sampling scheme which can be used to generate chemical reaction paths in many-atom systems in an efficient and highly automated manner. The main goal of this work is to demonstrate how this approach, when combined with direct kinetic modeling, can be used to determine the mechanism and phenomenological rate law of a complex catalytic cycle, namely cobalt-catalyzed hydroformylation of ethene. Our graph-based sampling scheme generates 31 unique chemical products and 32 unique chemical reaction pathways; these sampled structures and reaction paths enable automated construction of a kinetic network model of the catalytic system when combined with density functional theory (DFT) calculations of free energies and resultant transition-state theory rate constants. Direct simulations of this kinetic network across a range of initial reactant concentrations enables determination of both the reaction mechanism and the associated rate law in an automated fashion, without the need for either presupposing a mechanism or making steady-state approximations in kinetic analysis. Most importantly, we find that the reaction mechanism which emerges from these simulations is exactly that originally proposed by Heck and Breslow; furthermore, the simulated rate law is also consistent with previous experimental and computational studies, exhibiting a complex dependence on carbon monoxide pressure. While the inherent errors of using DFT simulations to model chemical reactivity limit the quantitative accuracy of our calculated rates, this work confirms that our automated simulation strategy enables direct analysis of catalytic mechanisms from first principles.

  18. Mixing effects on apparent reaction rates and isotope fractionation during denitrification in a heterogeneous aquifer

    Science.gov (United States)

    Green, C.T.; Böhlke, J.K.; Bekins, B.A.; Phillips, S.P.

    2010-01-01

    Gradients in contaminant concentrations and isotopic compositions commonly are used to derive reaction parameters for natural attenuation in aquifers. Differences between field-scale (apparent) estimated reaction rates and isotopic fractionations and local-scale (intrinsic) effects are poorly understood for complex natural systems. For a heterogeneous alluvial fan aquifer, numerical models and field observations were used to study the effects of physical heterogeneity on reaction parameter estimates. Field measurements included major ions, age tracers, stable isotopes, and dissolved gases. Parameters were estimated for the O2 reduction rate, denitrification rate, O 2 threshold for denitrification, and stable N isotope fractionation during denitrification. For multiple geostatistical realizations of the aquifer, inverse modeling was used to establish reactive transport simulations that were consistent with field observations and served as a basis for numerical experiments to compare sample-based estimates of "apparent" parameters with "true" (intrinsic) values. For this aquifer, non-Gaussian dispersion reduced the magnitudes of apparent reaction rates and isotope fractionations to a greater extent than Gaussian mixing alone. Apparent and true rate constants and fractionation parameters can differ by an order of magnitude or more, especially for samples subject to slow transport, long travel times, or rapid reactions. The effect of mixing on apparent N isotope fractionation potentially explains differences between previous laboratory and field estimates. Similarly, predicted effects on apparent O2 threshold values for denitrification are consistent with previous reports of higher values in aquifers than in the laboratory. These results show that hydrogeological complexity substantially influences the interpretation and prediction of reactive transport. ?? 2010 by the American Geophysical Union.

  19. Polychlorinated ethane reaction with zero-valent zinc: pathways and rate control

    Science.gov (United States)

    Arnold, William A.; Ball, William P.; Roberts, A. Lynn

    1999-12-01

    Efficient design of zero-valent metal permeable `barriers' for the reduction of organohalides requires information regarding the pertinent reaction rates as well as an understanding of the resultant distribution of products. In this study, the pathways and kinetics for reaction of polychlorinated ethanes with Zn(0) have been examined in batch reactors. Reductive β-elimination was the only route through which hexachloroethane (HCA), 1,1,1,2-tetrachloroethane (1,1,1,2-TeCA), 1,1,2,2-tetrachloroethane (1,1,2,2-TeCA), 1,1,2-trichloroethane (1,1,2-TCA) and 1,2-dichloroethane (1,2-DCA) reacted. Pentachloroethane (PCA) reacted via concurrent reductive β-elimination (93%) and hydrolysis (7%). As previously demonstrated, 1,1,1-trichloroethane (1,1,1-TCA) and 1,1-dichloroethane (1,1-DCA) reacted predominantly via reductive α-elimination. Attempts to correlate BET surface area-normalized rate constants ( kSA-BET) with one-electron reduction potential ( E1) met with limited success, as HCA, PCA, 1,1,1,2-TeCA, and 1,1,1-TCA reacted at nearly identical rates despite substantial differences in E1 values. Comparison of the pseudo-first-order rate constants ( kobs) for these species with rate constants ( kLa) obtained from a correlation for mass transfer to suspended particles revealed that the reaction of these species was mass transfer limited even though reaction rates were unaffected by mixing speed. Calculations suggest that mass transfer limitations may also play a role in the design of treatment systems for highly reactive species, with overall rate constants predicted to increase with flow velocity.

  20. Effects of Water Molecule on CO Oxidation by OH: Reaction Pathways, Kinetic Barriers, and Rate Constants.

    Science.gov (United States)

    Zhang, Linyao; Yang, Li; Zhao, Yijun; Zhang, Jiaxu; Feng, Dongdong; Sun, Shaozeng

    2017-07-06

    The water dilute oxy-fuel combustion is a clean combustion technology for near-zero emission power; and the presence of water molecule could have both kinetic and dynamic effects on combustion reactions. The reaction OH + CO → CO 2 + H, one of the most important elementary reactions, has been investigated by extensive electronic structure calculations. And the effects of a single water molecule on CO oxidation have been studied by considering the preformed OH(H 2 O) complex reacts with CO. The results show little change in the reaction pathways, but the additional water molecule actually increases the vibrationally adiabatic energy barriers (V a G ). Further thermal rate constant calculations in the temperature range of 200 to 2000 K demonstrate that the total low-pressure limit rate constant for the water assisted OH(H 2 O) + CO → CO 2 + H 2 O + H reaction is 1-2 orders lower than that of the water unassisted one, which is consistent with the change of V a G . Therefore, the hydrated radical OH(H 2 O) would actually slow down the oxidation of CO. Meanwhile, comparisons show that the M06-2X/aug-cc-pVDZ method gives a much better estimation in energy and thus is recommended to be employed for direct dynamics simulations.

  1. Negativization rates of IgE radioimmunoassay and basophil activation test in immediate reactions to penicillins.

    Science.gov (United States)

    Fernández, T D; Torres, M J; Blanca-López, N; Rodríguez-Bada, J L; Gomez, E; Canto, G; Mayorga, C; Blanca, M

    2009-02-01

    Skin test sensitivity in patients with immediate allergy to penicillins tends to decrease over time, but no information is available concerning in vitro tests. We analysed the negativization rates of two in vitro methods that determine specific immunoglobulin E (IgE) antibodies, the basophil activation test using flow cytometry (BAT) and the radioallergosorbent test (RAST), in immediate allergic reactions to penicillins. Forty-one patients with immediate allergic reactions to amoxicillin were followed up over a 4-year period. BAT and RAST were performed at 6-month intervals. Patients were randomized into groups: Group I, skin tests carried out at regular intervals; Group II, skin tests made only at the beginning of the study. Differences were observed between RAST and BAT (P RAST. Levels of specific IgE antibodies tended to decrease over time in patients with immediate allergic reactions to amoxicillin. Conversion to negative took longer for the RAST assay, although the differences were only detected with the amoxicillin hapten. Skin testing influenced the rate of negativization of the RAST assay, contributing to maintenance of in vitro sensitivity. Because of the loss of sensitivity over time, the determination of specific IgE antibodies to penicillins in patients with immediate allergic reactions must be done as soon as possible after the reaction.

  2. Estimating Reaction Rate Coefficients Within a Travel-Time Modeling Framework

    Energy Technology Data Exchange (ETDEWEB)

    Gong, R [Georgia Institute of Technology; Lu, C [Georgia Institute of Technology; Luo, Jian [Georgia Institute of Technology; Wu, Wei-min [Stanford University; Cheng, H. [Stanford University; Criddle, Craig [Stanford University; Kitanidis, Peter K. [Stanford University; Gu, Baohua [ORNL; Watson, David B [ORNL; Jardine, Philip M [ORNL; Brooks, Scott C [ORNL

    2011-03-01

    A generalized, efficient, and practical approach based on the travel-time modeling framework is developed to estimate in situ reaction rate coefficients for groundwater remediation in heterogeneous aquifers. The required information for this approach can be obtained by conducting tracer tests with injection of a mixture of conservative and reactive tracers and measurements of both breakthrough curves (BTCs). The conservative BTC is used to infer the travel-time distribution from the injection point to the observation point. For advection-dominant reactive transport with well-mixed reactive species and a constant travel-time distribution, the reactive BTC is obtained by integrating the solutions to advective-reactive transport over the entire travel-time distribution, and then is used in optimization to determine the in situ reaction rate coefficients. By directly working on the conservative and reactive BTCs, this approach avoids costly aquifer characterization and improves the estimation for transport in heterogeneous aquifers which may not be sufficiently described by traditional mechanistic transport models with constant transport parameters. Simplified schemes are proposed for reactive transport with zero-, first-, nth-order, and Michaelis-Menten reactions. The proposed approach is validated by a reactive transport case in a two-dimensional synthetic heterogeneous aquifer and a field-scale bioremediation experiment conducted at Oak Ridge, Tennessee. The field application indicates that ethanol degradation for U(VI)-bioremediation is better approximated by zero-order reaction kinetics than first-order reaction kinetics.

  3. Design of experiments for zeroth and first-order reaction rates.

    Science.gov (United States)

    Amo-Salas, Mariano; Martín-Martín, Raúl; Rodríguez-Aragón, Licesio J

    2014-09-01

    This work presents optimum designs for reaction rates experiments. In these experiments, time at which observations are to be made and temperatures at which reactions are to be run need to be designed. Observations are performed along time under isothermal conditions. Each experiment needs a fixed temperature and so the reaction can be measured at the designed times. For these observations under isothermal conditions over the same reaction a correlation structure has been considered. D-optimum designs are the aim of our work for zeroth and first-order reaction rates. Temperatures for the isothermal experiments and observation times, to obtain the most accurate estimates of the unknown parameters, are provided in these designs. D-optimum designs for a single observation in each isothermal experiment or for several correlated observations have been obtained. Robustness of the optimum designs for ranges of the correlation parameter and comparisons of the information gathered by different designs are also shown. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Astrophysically Interesting Resonances; Another Approach

    Science.gov (United States)

    Austin, Roby; Jenkins, David

    2008-10-01

    R.A.E. Austin, R. Kanungo, A. Campbell, S. Colosimo, S. Reeve Saint Mary's University; D.G. Jenkins, C.Aa.Diget, A. Robinson, University of York, UK; P.J. Woods T. Davinson University of Edinburgh; C.-Y. Wu A. Hurst J.A. Becker Lawrence Livermore National Laboratory; G.C. Ball M. Djongolov G. Hackman A.C. Morton, C. Pearson, S.J. Williams TRIUMF; A.A. Phillips, M. Schumaker, University of Guelph H.Boston, A. Grint, D. Oxley, University of Liverpool; D. Cline, A. Hayes, University of Rochester; We describe a prototype experiment to measure resonances of interest in astrophysical reactions. We use the TIGRESS to detect gamma rays in coincidence with charged particles, inelastically scattered in inverse kinematics. The particles are detected with the Bambino detector modified to a δE-E silicon telescope spanning 15-40 degrees in the lab.

  5. A randomised controlled trial of two infusion rates to decrease reactions to antivenom.

    Directory of Open Access Journals (Sweden)

    Geoffrey K Isbister

    Full Text Available BACKGROUND: Snake envenoming is a major clinical problem in Sri Lanka, with an estimated 40,000 bites annually. Antivenom is only available from India and there is a high rate of systemic hypersensitivity reactions. This study aimed to investigate whether the rate of infusion of antivenom reduced the frequency of severe systemic hypersensitivity reactions. METHODS AND FINDINGS: This was a randomized comparison trial of two infusion rates of antivenom for treatment of non-pregnant adult patients (>14 y with snake envenoming in Sri Lanka. Snake identification was by patient or hospital examination of dead snakes when available and confirmed by enzyme-immunoassay for Russell's viper envenoming. Patients were blindly allocated in a 11 randomisation schedule to receive antivenom either as a 20 minute infusion (rapid or a two hour infusion (slow. The primary outcome was the proportion with severe systemic hypersensitivity reactions (grade 3 by Brown grading system within 4 hours of commencement of antivenom. Secondary outcomes included the proportion with mild/moderate hypersensitivity reactions and repeat antivenom doses. Of 1004 patients with suspected snakebites, 247 patients received antivenom. 49 patients were excluded or not recruited leaving 104 patients allocated to the rapid antivenom infusion and 94 to the slow antivenom infusion. The median actual duration of antivenom infusion in the rapid group was 20 min (Interquartile range[IQR]:20-25 min versus 120 min (IQR:75-120 min in the slow group. There was no difference in severe systemic hypersensitivity reactions between those given rapid and slow infusions (32% vs. 35%; difference 3%; 95%CI:-10% to +17%;p = 0.65. The frequency of mild/moderate reactions was also similar. Similar numbers of patients in each arm received further doses of antivenom (30/104 vs. 23/94. CONCLUSIONS: A slower infusion rate would not reduce the rate of severe systemic hypersensitivity reactions from current high

  6. A comparison of adverse reaction rates for PAS C versus plasma platelet units.

    Science.gov (United States)

    Cohn, Claudia S; Stubbs, James; Schwartz, Joseph; Francis, Richard; Goss, Cheryl; Cushing, Melissa; Shaz, Beth; Mair, David; Brantigan, Barbara; Heaton, W Andrew

    2014-08-01

    Plasma constituents have been implicated in some types of platelet (PLT) transfusion reactions. Leukoreduced apheresis PLTs stored in InterSol have 65% less plasma than apheresis PLTs stored in 100% plasma (PPs). This study compared transfusion reaction rates in InterSol PLTs (PLT additive solution [PAS] C) versus PPs. The study design was an open-label, nonrandomized retrospective review. Statistical methods were applied to substantiate noninferiority and superiority of PAS C compared to PP in terms of transfusion reaction rates. Adverse reactions (ARs) were categorized using the Biovigilance Component of the National Healthcare Safety Network. Active surveillance was used to monitor all transfusions, both with ARs and without ARs. A total of 14,005 transfusions from six study sites were included, with 9845 PP transfusions given to 2202 patients and 4160 PAS C to 1444 patients. A total of 165 ARs were reported. Percentages of transfusions with ARs were 1.37% for PPs, 0.55% for PAS C, and 1.13% overall. The relative risk (RR) for PAS C versus PPs was calculated as 0.403 with an upper confidence limit (UCL) of 0.663. Overall, ARs with the highest incidence were allergic transfusion reactions (ATRs) and febrile nonhemolytic transfusion reactions (FNHTRs), at 0.66 and 0.40% of total transfusions reported, respectively. The relative risks (UCLs) for ATRs and FNHTRs, respectively, were 0.350 (0.686) and 0.336 (0.827). PAS C PLTs were statistically superior and noninferior to PPs with respect to the transfusion-related AR rate. PAS C noninferiority and superiority were also demonstrated for ATRs and FNHTRs, separately. © 2014 AABB.

  7. Reaction pathway and rate-determining step of the Schmidt rearrangement/fragmentation: a kinetic study.

    Science.gov (United States)

    Akimoto, Ryo; Tokugawa, Takehiro; Yamamoto, Yutaro; Yamataka, Hiroshi

    2012-04-20

    The Schmidt rearrangement of substituted 3-phenyl-2-butanone with trimethylsilyl azide in 90% (v/v) aqueous TFA gave two types of product, fragmentation and rearrangement, the ratio of which depends on the substituent: more fragmentation for a more electron-donating substituent. Rate measurements by azotometry indicated the presence of an induction period, and the pseudo-first-order rate constants showed saturation kinetics with respect to the azide concentration. It was indicated that the reaction proceeds through pre-equilibrium in the formation of iminodiazonium (ID) ion and that the N(2) liberation from the ID ion is rate-determining. Under high azide concentration conditions, where the effective reactant is the ID ion, the reaction gave a linear Hammett plot with a ρ value of -0.50. The observed substituent effects on the rate and the product selectivity imply that path bifurcation on the way from the rate-determining TS to the product states occurs, as suggested by previous molecular dynamics simulations, in a similar manner to the analogous Beckmann rearrangement/fragmentation reactions. © 2012 American Chemical Society

  8. Correcting reaction rates measured by saturation-transfer magnetic resonance spectroscopy

    Science.gov (United States)

    Gabr, Refaat E.; Weiss, Robert G.; Bottomley, Paul A.

    2008-04-01

    Off-resonance or spillover irradiation and incomplete saturation can introduce significant errors in the estimates of chemical rate constants measured by saturation-transfer magnetic resonance spectroscopy (MRS). Existing methods of correction are effective only over a limited parameter range. Here, a general approach of numerically solving the Bloch-McConnell equations to calculate exchange rates, relaxation times and concentrations for the saturation-transfer experiment is investigated, but found to require more measurements and higher signal-to-noise ratios than in vivo studies can practically afford. As an alternative, correction formulae for the reaction rate are provided which account for the expected parameter ranges and limited measurements available in vivo. The correction term is a quadratic function of experimental measurements. In computer simulations, the new formulae showed negligible bias and reduced the maximum error in the rate constants by about 3-fold compared to traditional formulae, and the error scatter by about 4-fold, over a wide range of parameters for conventional saturation transfer employing progressive saturation, and for the four-angle saturation-transfer method applied to the creatine kinase (CK) reaction in the human heart at 1.5 T. In normal in vivo spectra affected by spillover, the correction increases the mean calculated forward CK reaction rate by 6-16% over traditional and prior correction formulae.

  9. Effect of fuel particle size on reaction rate in chemical looping combustion

    Energy Technology Data Exchange (ETDEWEB)

    Iggland, M.; Leion, H.; Mattisson, T.; Lyngfelt, A. [ETH, Zurich (Switzerland). Inst. of Process Engineering

    2010-11-15

    Chemical looping combustion (CLC) uses an oxygen carrier circulating between an air and a fuel reactor to replace direct burning of fuels in air. The very low energy penalty for CO{sub 2} separation in CLC gives it the potential to become an important technology on the way to a CO{sub 2} neutral energy supply. In this work, the influence of the particle size of coal on the rate of reaction of the coal was investigated in a bed of oxygen carrier. In order to do this, a method to quench the reaction of coal with oxygen carriers at a specified time and measure the particle size distribution of the remaining coal was developed. Three size fractions of coal were used in the experiments: 90-125, 180-212 and 250-355 mu m. Particle size distributions of the fuel show a decrease in particle size with time. The influence of devolatilisation of the coal on the coal particle size was measured, showing that coal particles do not break in the fluidized bed reactor used for the experiments. Reaction rates based on measurements of gas phase concentrations of CO{sub 2}, CO and CH{sub 4} showed that the reaction rate is independent of the particle size. These results are in line with literature findings, as studies have shown that carbon gasification is size-independent at conditions similar to those in the performed CLC experiments.

  10. Determination of reaction rates and activation energy in aerobic composting processes for yard waste.

    Science.gov (United States)

    Uma, R N; Manjula, G; Meenambal, T

    2007-04-01

    The reaction rates and activation energy in aerobic composting processes for yard waste were determined using specifically designed reactors. Different mixture ratios were fixed before the commencement of the process. The C/N ratio was found to be optimum for a mixture ratio of 1:6 containing one part of coir pith to six parts of other waste which included yard waste, yeast sludge, poultry yard waste and decomposing culture (Pleurotosis). The path of stabilization of the wastes was continuously monitored by observing various parameters such as temperature, pH, Electrical Conductivity, C.O.D, VS at regular time intervals. Kinetic analysis was done to determine the reaction rates and activation energy for the optimum mixture ratio under forced aeration condition. The results of the analysis clearly indicated that the temperature dependence of the reaction rates followed the Arrhenius equation. The temperature coefficients were also determined. The degradation of the organic fraction of the yard waste could be predicted using first order reaction model.

  11. Rapid Heartbeat, But Dry Palms: Reactions of Heart Rate and Skin Conductance Levels to Social Rejection

    Directory of Open Access Journals (Sweden)

    Benjamin eIffland

    2014-08-01

    Full Text Available Background: Social rejection elicits negative mood, emotional distress and neural activity in networks that are associated with physical pain. However, studies assessing physiological reactions to social rejection are rare and results of these studies were found to be ambiguous. Therefore, the present study aimed to examine and specify physiological effects of social rejection.Methods: Participants (N = 50 were assigned to either a social exclusion or inclusion condition of a virtual ball-tossing game (Cyberball. Immediate and delayed physiological (skin conductance level and heart rate reactions were recorded. In addition, subjects reported levels of affect, emotional states and fundamental needs.Results: Subjects who were socially rejected showed increased heart rates. However, social rejection had no effect on subjects’ skin conductance levels. Both conditions showed heightened arousal on this measurement. Furthermore, psychological consequences of social rejection indicated the validity of the paradigm.Conclusions: Our results reveal that social rejection evokes an immediate physiological reaction. Accelerated heart rates indicate that behavior activation rather than inhibition is associated with socially threatening events. In addition, results revealed gender-specific response patterns suggesting that sample characteristics such as differences in gender may account for ambiguous findings of physiological reactions to social rejection.

  12. Rapid heartbeat, but dry palms: reactions of heart rate and skin conductance levels to social rejection.

    Science.gov (United States)

    Iffland, Benjamin; Sansen, Lisa M; Catani, Claudia; Neuner, Frank

    2014-01-01

    Social rejection elicits negative mood, emotional distress, and neural activity in networks that are associated with physical pain. However, studies assessing physiological reactions to social rejection are rare and results of these studies were found to be ambiguous. Therefore, the present study aimed to examine and specify physiological effects of social rejection. Participants (n = 50) were assigned to either a social exclusion or inclusion condition of a virtual ball-tossing game (Cyberball). Immediate and delayed physiological [skin conductance level (SCL) and heart rate] reactions were recorded. In addition, subjects reported levels of affect, emotional states, and fundamental needs. Subjects who were socially rejected showed increased heart rates. However, social rejection had no effect on subjects' SCLs. Both conditions showed heightened arousal on this measurement. Furthermore, psychological consequences of social rejection indicated the validity of the paradigm. Our results reveal that social rejection evokes an immediate physiological reaction. Accelerated heart rates indicate that behavior activation rather than inhibition is associated with socially threatening events. In addition, results revealed gender-specific response patterns suggesting that sample characteristics such as differences in gender may account for ambiguous findings of physiological reactions to social rejection.

  13. Thermodynamic and molecular origin of interfacial rate enhancements and endo-selectivities of a Diels-Alder reaction.

    Science.gov (United States)

    Beniwal, Vijay; Kumar, Anil

    2017-02-08

    Organic reactions in general display large rate accelerations when performed under interfacial conditions, such as on water or at ionic liquid interfaces. However, a clear picture of the physicochemical factors responsible for this large rate enhancements is not available. To gain an understanding of the thermodynamic and molecular origin of these large rate enhancements, we performed a Diels-Alder reaction between cyclopentadiene and methyl acrylate at ionic liquid/n-hexane interfaces. This study describes, for the first time, a methodology for the calculation of the activation parameters of an interfacial reaction. It has been seen that the energy of activation for an interfacial reaction is much smaller than that of the corresponding homogeneous reaction, resulting into the large rate acceleration for the interfacial reaction. Furthermore, the study describes the effects of the alkyl chain length of ionic liquid cations, the extent of heterogeneity, and the polarity of ionic liquids on the rate constants and stereoselectivity of the reaction.

  14. Reaction of atomic bromine with acetylene and loss rate of atmospheric acetylene due to reaction with OH, Cl, O, and Br

    Science.gov (United States)

    Payne, W. A.; Nava, D. F.; Brunning, J.; Stief, L. J.

    1986-01-01

    The first-order, diffusion, and bimolecular rate constants for the reaction Br + C2H2 yields C2H3Br are evaluated. The rate constants are measured at 210, 248, 298, and 393 K and at pressures between 15-100 torr Ar using flash photolysis combined with time-resolved detection of atomic bromine via Br resonance radiation. It is observed that the reaction is not affected by pressure or temperature and the bimolecular constant = (4.0 + or - 0.8) x 10 to the -15th cu cm/sec with an error of two standard deviations. The C2H2 + Br reaction rates are compared with reactions of C2H2 with Cl, OH, NH2, and H. The loss rates for atmospheric C2H2 for reactions with OH, Cl, O, and Br are calculated as a function of altitude.

  15. Aqueous Complexation Reactions Governing the Rate and Extent of Biogeochemical U(VI) Reduction

    Energy Technology Data Exchange (ETDEWEB)

    Scott C. Brooks; Wenming Dong; Sue Carroll; James K. Fredrickson; Kenneth M. Kemner; Shelly D. Kelly

    2006-06-01

    The proposed research will elucidate the principal biogeochemical reactions that govern the concentration, chemical speciation, and reactivity of the redox-sensitive contaminant uranium. The results will provide an improved understanding and predictive capability of the mechanisms that govern the biogeochemical reduction of uranium in subsurface environments. In addition, the work plan is designed to: (1) Generate fundamental scientific understanding on the relationship between U(VI) chemical speciation and its susceptibility to biogeochemical reduction reactions. (2) Elucidate the controls on the rate and extent of contaminant reactivity. (3) Provide new insights into the aqueous and solid speciation of U(VI)/U(IV) under representative groundwater conditions.

  16. Aqueous Complexation Reactions Governing the Rate and Extent of Biogeochemical U(VI) Reduction

    Energy Technology Data Exchange (ETDEWEB)

    Scott C. Brooks; Wenming Dong; Sue Carroll; Jim Fredrickson; Ken Kemner; Shelly Kelly

    2006-06-01

    The proposed research will elucidate the principal biogeochemical reactions that govern the concentration, chemical speciation, and reactivity of the redox-sensitive contaminant uranium. The results will provide an improved understanding and predictive capability of the mechanisms that govern the biogeochemical reduction of uranium in subsurface environments. In addition, the work plan is designed to: (1) Generate fundamental scientific understanding on the relationship between U(VI) chemical speciation and its susceptibility to biogeochemical reduction reactions. ? Elucidate the controls on the rate and extent of contaminant reactivity. (2) Provide new insights into the aqueous and solid speciation of U(VI)/U(IV) under representative groundwater conditions.

  17. Diffusion-influenced reaction rates for active "sphere-prolate spheroid" pairs and Janus dimers.

    Science.gov (United States)

    Traytak, Sergey D; Grebenkov, Denis S

    2018-01-14

    The purpose of this paper is twofold. First, we provide a concise introduction to the generalized method of separation of variables for solving diffusion problems in canonical domains beyond conventional arrays of spheres. Second, as an important example of its application in the theory of diffusion-influenced reactions, we present an exact solution of the axially symmetric problem on diffusive competition in an array of two active particles (including Janus dumbbells) constructed of a prolate spheroid and a sphere. In particular, we investigate how the reaction rate depends on sizes of active particles, spheroid aspect ratio, particles' surface reactivity, and distance between their centers.

  18. Rate constants for the slow Mu + propane abstraction reaction at 300 K by diamagnetic RF resonance.

    Science.gov (United States)

    Fleming, Donald G; Cottrell, Stephen P; McKenzie, Iain; Ghandi, Khashayar

    2015-08-14

    The study of kinetic isotope effects for H-atom abstraction rates by incident H-atoms from the homologous series of lower mass alkanes (CH4, C2H6 and, here, C3H8) provides important tests of reaction rate theory on polyatomic systems. With a mass of only 0.114 amu, the most sensitive test is provided by the rates of the Mu atom. Abstraction of H by Mu can be highly endoergic, due to the large zero-point energy shift in the MuH bond formed, which also gives rise to high activation energies from similar zero-point energy corrections at the transition state. Rates are then far too slow near 300 K to be measured by conventional TF-μSR techniques that follow the disappearance of the spin-polarised Mu atom with time. Reported here is the first measurement of a slow Mu reaction rate in the gas phase by the technique of diamagnetic radio frequency (RF) resonance, where the amplitude of the MuH product formed in the Mu + C3H8 reaction is followed with time. The measured rate constant, kMu = (6.8 ± 0.5) × 10(-16) cm(3) s(-1) at 300 K, is surprisingly only about a factor of three slower than that expected for H + C3H8, indicating a dominant contribution from quantum tunneling in the Mu reaction, consistent with elementary transition state theory calculations of the kMu/kH kinetic isotope effect.

  19. Cross section measurements of the sup 1 sup 0 sup 2 Pd(p, gamma) sup 1 sup 0 sup 3 Ag, sup 1 sup 1 sup 6 Sn(p, gamma) sup 1 sup 1 sup 7 Sb, and sup 1 sup 1 sup 2 Sn(alpha, gamma) sup 1 sup 1 sup 6 Te reactions relevant to the astrophysical rp- and gamma-processes

    CERN Document Server

    Oezkan, N; Boyd, R N; Cole, A L; Famiano, M; Gueray, R T; Howard, M; Sahin, L; Zach, J J; Haan, R D; Görres, J; Wiescher, M C; Islam, M S; Rauscher, T

    2002-01-01

    Total cross section measurements for the sup 1 sup 0 sup 2 Pd(p, gamma) sup 1 sup 0 sup 3 Ag and sup 1 sup 1 sup 6 Sn(p, gamma) sup 1 sup 1 sup 7 Sb reactions have been performed in the proton energy range 2.6 to 4.25 MeV, and for the sup 1 sup 1 sup 2 Sn(alpha, gamma) sup 1 sup 1 sup 6 Te reaction over the alpha beam energy range 7.0 to 10.5 MeV. An activation technique was used in which gamma rays from decays of the reaction products were detected off-line by two hyper-pure germanium detectors in a low background environment. Where possible, reaction rates are derived and the results compared to those of calculations generated by the NON-SMOKER and the MOST statistical model codes so as to judge their applicability for describing the cross sections needed for network calculations of nucleosynthesis in explosive astrophysical environments via the gamma- and rp-processes.

  20. Rates for neutron-capture reactions on tungsten isotopes in iron meteorites. [Abstract only

    Science.gov (United States)

    Masarik, J.; Reedy, R. C.

    1994-01-01

    High-precision W isotopic analyses by Harper and Jacobsen indicate the W-182/W-183 ratio in the Toluca iron meteorite is shifted by -(3.0 +/- 0.9) x 10(exp -4) relative to a terrestrial standard. Possible causes of this shift are neutron-capture reactions on W during Toluca's approximately 600-Ma exposure to cosmic ray particles or radiogenic growth of W-182 from 9-Ma Hf-182 in the silicate portion of the Earth after removal of W to the Earth's core. Calculations for the rates of neutron-capture reactions on W isotopes were done to study the first possibility. The LAHET Code System (LCS) which consists of the Los Alamos High Energy Transport (LAHET) code and the Monte Carlo N-Particle(MCNP) transport code was used to numerically simulate the irradiation of the Toluca iron meteorite by galactic-cosmic-ray (GCR) particles and to calculate the rates of W(n, gamma) reactions. Toluca was modeled as a 3.9-m-radius sphere with the composition of a typical IA iron meteorite. The incident GCR protons and their interactions were modeled with LAHET, which also handled the interactions of neutrons with energies above 20 MeV. The rates for the capture of neutrons by W-182, W-183, and W-186 were calculated using the detailed library of (n, gamma) cross sections in MCNP. For this study of the possible effect of W(n, gamma) reactions on W isotope systematics, we consider the peak rates. The calculated maximum change in the normalized W-182/W-183 ratio due to neutron-capture reactions cannot account for more than 25% of the mass 182 deficit observed in Toluca W.

  1. Journal of Astrophysics and Astronomy | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Astrophysics and Astronomy. Yang Chen. Articles written in Journal of Astrophysics and Astronomy. Volume 33 Issue 2 June 2012 pp 213-220. Star Formation Rate Indicators in Wide-Field Infrared Survey Preliminary Release · Fei Shi Xu Kong James Wicker Yang Chen Zi-Qiang Gong Dong-Xin ...

  2. Mathematical Formalism of Nonequilibrium Thermodynamics for Nonlinear Chemical Reaction Systems with General Rate Law

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2017-01-01

    This paper studies a mathematical formalism of nonequilibrium thermodynamics for chemical reaction models with N species, M reactions, and general rate law. We establish a mathematical basis for J. W. Gibbs' macroscopic chemical thermodynamics under G. N. Lewis' kinetic law of entire equilibrium (detailed balance in nonlinear chemical kinetics). In doing so, the equilibrium thermodynamics is then naturally generalized to nonequilibrium settings without detailed balance. The kinetic models are represented by a Markovian jumping process. A generalized macroscopic chemical free energy function and its associated balance equation with nonnegative source and sink are the major discoveries. The proof is based on the large deviation principle of this type of Markov processes. A general fluctuation dissipation theorem for stochastic reaction kinetics is also proved. The mathematical theory illustrates how a novel macroscopic dynamic law can emerges from the mesoscopic kinetics in a multi-scale system.

  3. The Reaction Mechanism and Rate Constants in the Radiolysis of Fe2+-Cu2+ Solutions

    DEFF Research Database (Denmark)

    Bjergbakke, Erling; Sehested, Knud; Rasmussen, O. Lang

    1976-01-01

    Pulse radiolysis and gamma radiolysis have been used to study the reaction mechanism in the radiolysis of aqueous solutions of Fe2+ and Cu2+. A reaction scheme has been developed and confirmed by computation of the corresponding complete set of differential equations. The rate constants for some...... of the reactions have been determined at different pH's. $k_{{\\rm Cu}^{+}+{\\rm O}_{2}}=4.6\\times 10^{5}$ and $1.0\\times 10^{6}\\ {\\rm mol}^{-1}\\ {\\rm sec}^{-1}$, $k_{{\\rm Cu}^{+}+{\\rm Fe}^{3+}}=5.5\\times 10^{6}$ and $1.3\\times 10^{7}\\ {\\rm mol}^{-1}\\ {\\rm sec}^{-1}$, $k_{{\\rm Cu}({\\rm III)}+{\\rm Fe}^{2+}}=3.3\\times...

  4. Reaction Rate Distributions and Ratios in FR0 Assemblies 1, 2 and 3

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, T.L.

    1966-06-15

    The spatial distribution of different reaction rates and reaction ratios in Assemblies 1, 2 and 3 of the fast reactor FR0 was measured by fission chamber scans and foil activation technique. Assemblies 1 and 2 had cores of undiluted fuel (uranium metal enriched to 20 % U{sup 235}) while the core of Assembly 3 was diluted with about 30 vol. % graphite. All the systems had a thick copper reflector, The experimental results were compared with calculated values obtained from DSN and TDC multigroup spectra and group cross-section sets for the reactions. Good agreement between experiment and calculations is generally obtained in the core region but in the reflector the neutron spectrum is calculated too hard.

  5. Rate constant for the reaction SO + BrO yields SO2 + Br

    Science.gov (United States)

    Brunning, J.; Stief, L.

    1986-01-01

    The rate of the radical-radical reaction SO + BrO yields SO2 + Br has been determined at 298 K in a discharge flow system near 1 torr pressure with detection of SO and BrO via collision-free sampling mass spectrometry. The rate constant was determined using two different methods: measuring the decay of SO radicals in the presence of an excess of BrO and measuring the decay of BrO radicals in excess SO. The results from the two methods are in reasonable agreement and the simple mean of the two values gives the recommended rate constant at 298 K, k = (5.7 + or - 2.0) x 10 to the -11th cu cm/s. This represents the first determination of this rate constant and it is consistent with a previously derived lower limit based on SO2 formation. Comparison is made with other radical-radical reactions involving SO or BrO. The reaction SO + BrO yields SO2 + Br is of interest for models of the upper atmosphere of the earth and provides a potential coupling between atmospheric sulfur and bromine chemistry.

  6. Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate

    KAUST Repository

    Wu, Junjun

    2017-08-03

    We report a systematic chemical kinetics study of the H-atom abstractions from ethyl formate (EF) by H, O(3P), CH3, OH, and HO2 radicals. The geometry optimization and frequency calculation of all the species were conducted using the M06 method and the cc-pVTZ basis set. The one-dimensional hindered rotor treatment of the reactants and transition states and the intrinsic reaction coordinate analysis were also performed at the M06/cc-pVTZ level of theory. The relative electronic energies were calculated at the CCSD(T)/cc-pVXZ (where X = D, T) level of theory and further extrapolated to the complete basis set limit. Rate constants for the tittle reactions were calculated over the temperature range of 500‒2500 K by the transition state theory (TST) in conjunction with asymmetric Eckart tunneling effect. In addition, the rate constants of H-abstraction by hydroxyl radical were measured in shock tube experiments at 900‒1321 K and 1.4‒2.0 atm. Our theoretical rate constants of OH + EF → Products agree well with the experimental results within 15% over the experimental temperature range of 900‒1321 K. Branching ratios for the five types of H-abstraction reactions were also determined from their individual site-specific rate constants.

  7. Simultaneous measurement of anisotropic solute diffusivity and binding reaction rates in biological tissues by FRAP.

    Science.gov (United States)

    Travascio, Francesco; Gu, Wei Yong

    2011-01-01

    Several solutes (e.g., growth factors, cationic solutes, etc.) can reversibly bind to the extracellular matrix (ECM) of biological tissues. Binding interactions have significant implications on transport of such solutes through the ECM. In order to fully delineate transport phenomena in biological tissues, knowledge of binding kinetics is crucial. In this study, a new method for the simultaneous determination of solute anisotropic diffusivity and binding reaction rates was presented. The new technique was solely based on Fourier analysis of fluorescence recovery after photobleaching (FRAP) images. Computer-simulated FRAP tests were used to assess the sensitivity and the robustness of the method to experimental parameters, such as anisotropic solute diffusivity and rates of binding reaction. The new method was applied to the determination of diffusivity and binding rates of 5-dodecanoylaminofluorescein (DAF) in bovine coccygeal annulus fibrosus (AF). Our findings indicate that DAF reversibly binds to the ECM of AF. In addition, it was found that DAF diffusion in AF is anisotropic. The results were in agreement with those reported in previous studies. This study provides a new tool for the simultaneous determination of solute anisotropic diffusion tensor and rates of binding reaction that can be used to investigate diffusive-reactive transport in biological tissues and tissue engineered constructs.

  8. Effects of network dissolution changes on pore-to-core upscaled reaction rates for kaolinite and anorthite reactions under acidic conditions

    KAUST Repository

    Kim, Daesang

    2013-11-01

    We have extended reactive flow simulation in pore-network models to include geometric changes in the medium from dissolution effects. These effects include changes in pore volume and reactive surface area, as well as topological changes that open new connections. The computed changes were based upon a mineral map from an X-ray computed tomography image of a sandstone core. We studied the effect of these changes on upscaled (pore-scale to core-scale) reaction rates and compared against the predictions of a continuum model. Specifically, we modeled anorthite and kaolinite reactions under acidic flow conditions during which the anorthite reactions remain far from equilibrium (dissolution only), while the kaolinite reactions can be near-equilibrium. Under dissolution changes, core-scale reaction rates continuously and nonlinearly evolved in time. At higher injection rates, agreement with predictions of the continuum model degraded significantly. For the far-from-equilibrium reaction, our results indicate that the ability to correctly capture the heterogeneity in dissolution changes in the reactive mineral surface area is critical to accurately predict upscaled reaction rates. For the near-equilibrium reaction, the ability to correctly capture the heterogeneity in the saturation state remains critical. Inclusion of a Nernst-Planck term to ensure neutral ionic currents under differential diffusion resulted in at most a 9% correction in upscaled rates.

  9. Allen's astrophysical quantities

    CERN Document Server

    2000-01-01

    This new, fourth, edition of Allen's classic Astrophysical Quantities belongs on every astronomer's bookshelf. It has been thoroughly revised and brought up to date by a team of more than ninety internationally renowned astronomers and astrophysicists. While it follows the basic format of the original, this indispensable reference has grown to more than twice the size of the earlier editions to accommodate the great strides made in astronomy and astrophysics. It includes detailed tables of the most recent data on: - General constants and units - Atoms, molecules, and spectra - Observational astronomy at all wavelengths from radio to gamma-rays, and neutrinos - Planetary astronomy: Earth, planets and satellites, and solar system small bodies - The Sun, normal stars, and stars with special characteristics - Stellar populations - Cataclysmic and symbiotic variables, supernovae - Theoretical stellar evolution - Circumstellar and interstellar material - Star clusters, galaxies, quasars, and active galactic nuclei ...

  10. High Time Resolution Astrophysics

    CERN Document Server

    Phelan, Don; Shearer, Andrew

    2008-01-01

    High Time Resolution Astrophysics (HTRA) is an important new window to the universe and a vital tool in understanding a range of phenomena from diverse objects and radiative processes. This importance is demonstrated in this volume with the description of a number of topics in astrophysics, including quantum optics, cataclysmic variables, pulsars, X-ray binaries and stellar pulsations to name a few. Underlining this science foundation, technological developments in both instrumentation and detectors are described. These instruments and detectors combined cover a wide range of timescales and can measure fluxes, spectra and polarisation. These advances make it possible for HTRA to make a big contribution to our understanding of the Universe in the next decade.

  11. Astrophysical black holes

    CERN Document Server

    Gorini, Vittorio; Moschella, Ugo; Treves, Aldo; Colpi, Monica

    2016-01-01

    Based on graduate school lectures in contemporary relativity and gravitational physics, this book gives a complete and unified picture of the present status of theoretical and observational properties of astrophysical black holes. The chapters are written by internationally recognized specialists. They cover general theoretical aspects of black hole astrophysics, the theory of accretion and ejection of gas and jets, stellar-sized black holes observed in the Milky Way, the formation and evolution of supermassive black holes in galactic centers and quasars as well as their influence on the dynamics in galactic nuclei. The final chapter addresses analytical relativity of black holes supporting theoretical understanding of the coalescence of black holes as well as being of great relevance in identifying gravitational wave signals. With its introductory chapters the book is aimed at advanced graduate and post-graduate students, but it will also be useful for specialists.

  12. Astrophysics a new approach

    CERN Document Server

    Kundt, Wolfgang

    2005-01-01

    For a quantitative understanding of the physics of the universe - from the solar system through the milky way to clusters of galaxies all the way to cosmology - these edited lecture notes are perhaps among the most concise and also among the most critical ones: Astrophysics has not yet stood the redundancy test of laboratory physics, hence should be wary of early interpretations. Special chapters are devoted to magnetic and radiation processes, supernovae, disks, black-hole candidacy, bipolar flows, cosmic rays, gamma-ray bursts, image distortions, and special sources. At the same time, planet earth is viewed as the arena for life, with plants and animals having evolved to homo sapiens during cosmic time. -- This text is unique in covering the basic qualitative and quantitative tools, formulae as well as numbers, needed for the precise interpretation of frontline phenomena in astrophysical research. The author compares mainstream interpretations with new and even controversial ones he wishes to emphasize. The...

  13. The effects of physical and geochemical heterogeneities on hydro-geochemical transport and effective reaction rates

    Science.gov (United States)

    Atchley, Adam L.; Navarre-Sitchler, Alexis K.; Maxwell, Reed M.

    2014-09-01

    The role of coupled physical and geochemical heterogeneities in hydro-geochemical transport is investigated by simulating three-dimensional transport in a heterogeneous system with kinetic mineral reactions. Ensembles of 100 physically heterogeneous realizations were simulated for three geochemical conditions: 1) spatially homogeneous reactive mineral surface area, 2) reactive surface area positively correlated to hydraulic heterogeneity, and 3) reactive surface area negatively correlated to hydraulic heterogeneity. Groundwater chemistry and the corresponding effective reaction rates were calculated at three transverse planes to quantify differences in plume evolution due to heterogeneity in mineral reaction rates and solute residence time (τ). The model is based on a hypothetical CO2 intrusion into groundwater from a carbon capture utilization and storage (CCUS) operation where CO2 dissolution and formation of carbonic acid created geochemical dis-equilibrium between fluids and the mineral galena that resulted in increased aqueous lead (Pb2 +) concentrations. Calcite dissolution buffered the pH change and created conditions of galena oversaturation, which then reduced lead concentrations along the flow path. Near the leak kinetic geochemical reactions control the release of solutes into the fluid, but further along the flow path mineral solubility controls solute concentrations. Simulation results demonstrate the impact of heterogeneous distribution of geochemical reactive surface area in coordination with physical heterogeneity on the effective reaction rate (Krxn,eff) and Pb2 + concentrations within the plume. Dissimilarities between ensemble Pb2 + concentration and Krxn,eff are attributed to how geochemical heterogeneity affects the time (τeq) and therefore advection distance (Leq) required for the system to re-establish geochemical equilibrium. Only after geochemical equilibrium is re-established, Krxn,eff and Pb2 + concentrations are the same for all three

  14. The effects of physical and geochemical heterogeneities on hydro-geochemical transport and effective reaction rates.

    Science.gov (United States)

    Atchley, Adam L; Navarre-Sitchler, Alexis K; Maxwell, Reed M

    2014-09-01

    The role of coupled physical and geochemical heterogeneities in hydro-geochemical transport is investigated by simulating three-dimensional transport in a heterogeneous system with kinetic mineral reactions. Ensembles of 100 physically heterogeneous realizations were simulated for three geochemical conditions: 1) spatially homogeneous reactive mineral surface area, 2) reactive surface area positively correlated to hydraulic heterogeneity, and 3) reactive surface area negatively correlated to hydraulic heterogeneity. Groundwater chemistry and the corresponding effective reaction rates were calculated at three transverse planes to quantify differences in plume evolution due to heterogeneity in mineral reaction rates and solute residence time (τ). The model is based on a hypothetical CO2 intrusion into groundwater from a carbon capture utilization and storage (CCUS) operation where CO2 dissolution and formation of carbonic acid created geochemical dis-equilibrium between fluids and the mineral galena that resulted in increased aqueous lead (Pb(2+)) concentrations. Calcite dissolution buffered the pH change and created conditions of galena oversaturation, which then reduced lead concentrations along the flow path. Near the leak kinetic geochemical reactions control the release of solutes into the fluid, but further along the flow path mineral solubility controls solute concentrations. Simulation results demonstrate the impact of heterogeneous distribution of geochemical reactive surface area in coordination with physical heterogeneity on the effective reaction rate (Krxn,eff) and Pb(2+) concentrations within the plume. Dissimilarities between ensemble Pb(2+) concentration and Krxn,eff are attributed to how geochemical heterogeneity affects the time (τeq) and therefore advection distance (Leq) required for the system to re-establish geochemical equilibrium. Only after geochemical equilibrium is re-established, Krxn,eff and Pb(2+) concentrations are the same for all

  15. Reaction rates of α-tocopheroxyl radicals confined in micelles and in human plasma lipoproteins.

    Science.gov (United States)

    Vanzani, Paola; Rigo, Adelio; Zennaro, Lucio; Di Paolo, Maria Luisa; Scarpa, Marina; Rossetto, Monica

    2014-08-01

    α-Tocopherol, the main component of vitamin E, traps highly reactive radicals which otherwise might react with lipids present in plasmatic lipoproteins or in cell membranes. The α-tocopheroxyl radicals generated by this process have also a pro-oxidant action which is contrasted by their reaction with ascorbate or by bimolecular self-reaction (dismutation). The kinetics of this bimolecular self-reaction were explored in solution such as ethanol, and in heterogeneous systems such as deoxycholic acid micelles and in human plasma. According to ESR measurements, the kinetic rate constant (2k(d)) of the bimolecular self-reaction of α-tocopheroxyl radicals in micelles and in human plasma was calculated to be of the order of 10(5) M(-1) s(-1) at 37 °C. This value was obtained considering that the reactive radicals are confined into the micellar pseudophase and is one to two orders of magnitude higher than the value we found in homogeneous phase. The physiological significance of this high value is discussed considering the competition between bimolecular self-reaction and the α-tocopheroxyl radical recycling by ascorbate. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Transition path sampling with quantum/classical mechanics for reaction rates.

    Science.gov (United States)

    Gräter, Frauke; Li, Wenjin

    2015-01-01

    Predicting rates of biochemical reactions through molecular simulations poses a particular challenge for two reasons. First, the process involves bond formation and/or cleavage and thus requires a quantum mechanical (QM) treatment of the reaction center, which can be combined with a more efficient molecular mechanical (MM) description for the remainder of the system, resulting in a QM/MM approach. Second, reaction time scales are typically many orders of magnitude larger than the (sub-)nanosecond scale accessible by QM/MM simulations. Transition path sampling (TPS) allows to efficiently sample the space of dynamic trajectories from the reactant to the product state without an additional biasing potential. We outline here the application of TPS and QM/MM to calculate rates for biochemical reactions, by means of a simple toy system. In a step-by-step protocol, we specifically refer to our implementation within the MD suite Gromacs, which we have made available to the research community, and include practical advice on the choice of parameters.

  17. Absolute rate constants for the reaction of hypochlorous acid with protein side chains and peptide bonds

    DEFF Research Database (Denmark)

    Pattison, D I; Davies, Michael Jonathan

    2001-01-01

    , absolute second-order rate constants for the reactions of HOCl with protein side chains, model compounds, and backbone amide (peptide) bonds have been determined at physiological pH values. The reactivity of HOCl with potential reactive sites in proteins is summarized by the series: Met (3.8 x 10(7) M(-1......) x s(-1)) > backbone amides (10-10(-3) M(-1) x s(-1)) > Gln(0.03 M(-1) x s(-1)) approximately Asn (0.03 M(-1) x s(-1)). The rate constants for reaction of HOCl with backbone amides (peptide bonds) vary by 4 orders of magnitude with uncharged peptide bonds reacting more readily with HOCl than those....... Proteins are major targets for this oxidant, and such reaction results in side-chain modification, backbone fragmentation, and cross-linking. Despite a wealth of qualitative data for such reactions, little absolute kinetic data is available to rationalize the in vitro and in vivo data. In this study...

  18. Astrophysical fluid dynamics

    Science.gov (United States)

    Ogilvie, Gordon I.

    2016-06-01

    > These lecture notes and example problems are based on a course given at the University of Cambridge in Part III of the Mathematical Tripos. Fluid dynamics is involved in a very wide range of astrophysical phenomena, such as the formation and internal dynamics of stars and giant planets, the workings of jets and accretion discs around stars and black holes and the dynamics of the expanding Universe. Effects that can be important in astrophysical fluids include compressibility, self-gravitation and the dynamical influence of the magnetic field that is `frozen in' to a highly conducting plasma. The basic models introduced and applied in this course are Newtonian gas dynamics and magnetohydrodynamics (MHD) for an ideal compressible fluid. The mathematical structure of the governing equations and the associated conservation laws are explored in some detail because of their importance for both analytical and numerical methods of solution, as well as for physical interpretation. Linear and nonlinear waves, including shocks and other discontinuities, are discussed. The spherical blast wave resulting from a supernova, and involving a strong shock, is a classic problem that can be solved analytically. Steady solutions with spherical or axial symmetry reveal the physics of winds and jets from stars and discs. The linearized equations determine the oscillation modes of astrophysical bodies, as well as their stability and their response to tidal forcing.

  19. Reaction rate distribution measurement and the core performance evaluation in the prototype FBR Monju

    Energy Technology Data Exchange (ETDEWEB)

    Usami, S.; Suzuoki, Z.; Deshimaru, T. [Monju Construction Office, Japan Nuclear Cycle Development Institute, Fukui-ken (Japan); Nakashima, F. [Tsuruga head Office, Japan Nuclear Cycle Development Institute, Fukui-ken (Japan)

    2001-07-01

    Monju is a prototype fast breeder reactor designed to have an output of 280 MW (714 MWt), fueled with mixed oxides of plutonium and uranium and cooled by liquid sodium. The principal data on plant design and performance are shown in Table 1. Monju attained initial criticality in April 1994 and the reactor physics tests were carried out from May through November 1994. The reaction rate distribution measurement by the foil activation method was one of these tests and was carried out in order to verify the core performance and to contribute to the development of the core design methods. On the basis of the reaction rate measurement data, the Monju initial core breeding ratio and the power distribution were evaluated. (author)

  20. Assessing Generic Collective Variables for Determining Reaction Rates in Metadynamics Simulations.

    Science.gov (United States)

    Fu, Christopher D; Oliveira, Luiz F L; Pfaendtner, Jim

    2017-03-14

    A persistent challenge in using the metadynamics method is deciding which degrees of freedom, or collective variables, should be biased because these selections are not obvious and require intuition about the system being studied. There are, however, collective variables, which can be constructed with only basic knowledge about the system studied, that provide an opportunity to alleviate this issue. We simulated two different reacting systems where two types of such collective variables (SPRINT coordinates and the collective variable-driven hyperdynamics method) were biased following the infrequent metadynamics method in order to recover the rates of reactions. We demonstrate that both generic collective variables are capable of reproducing the reaction rates of both systems and can enhance the efficiency of the simulation when compared to typical collective variables.

  1. Sensitivity study of explosive nucleosynthesis in Type Ia supernovae: I. Modification of individual thermonuclear reaction rates

    OpenAIRE

    Bravo, Eduardo; Martínez-Pinedo, Gabriel

    2012-01-01

    Background: Type Ia supernovae contribute significantly to the nucleosynthesis of many Fe-group and intermediate-mass elements. However, the robustness of nucleosynthesis obtained via models of this class of explosions has not been studied in depth until now. Purpose: We explore the sensitivity of the nucleosynthesis resulting from thermonuclear explosions of massive white dwarfs with respect to uncertainties in nuclear reaction rates. We put particular emphasis on indentifying ...

  2. Effect of aminoglycoside concentration on reaction rates of aminoglycoside-modifying enzymes.

    OpenAIRE

    Bongaerts, G P; Vliegenthart, J S

    1988-01-01

    Reaction rates of several reference aminoglycoside-modifying enzymes were studied at various substrate concentrations. The resulting concentration-response curves showed wide variation in threshold concentration, in curve slope, in enzyme saturation, and in substrate inhibition. Together, the curves of a defined aminoglycoside panel yielded more specific information for each individual aminoglycoside-modifying enzyme tested than did conventional substrate profiles obtained at a single substra...

  3. Bimolecular electron transfer in ionic liquids: are reaction rates anomalously high?

    Science.gov (United States)

    Liang, Min; Kaintz, Anne; Baker, Gary A; Maroncelli, Mark

    2012-02-02

    Steady-state and picosecond time-resolved emission spectroscopy are used to monitor the bimolecular electron transfer reaction between the electron acceptor 9,10-dicyanoanthracene in its S(1) state and the donor N,N-dimethylaniline in a variety of ionic liquids and several conventional solvents. Detailed study of this quenching reaction was undertaken in order to better understand why rates reported for similar diffusion-limited reactions in ionic liquids sometimes appear much higher than expected given the viscous nature of these liquids. Consistent with previous studies, Stern-Volmer analyses of steady-state and lifetime data provide effective quenching rate constants k(q), which are often 10-100-fold larger than simple predictions for diffusion-limited rate constants k(D) in ionic liquids. Similar departures from k(D) are also observed in conventional organic solvents having comparably high viscosities, indicating that this behavior is not unique to ionic liquids. A more complete analysis of the quenching data using a model combining approximate solution of the spherically symmetric diffusion equation with a Marcus-type description of electron transfer reveals the reasons for frequent observation of k(q) ≫ k(D). The primary cause is that the high viscosities typical of ionic liquids emphasize the transient component of diffusion-limited reactions, which renders the interpretation of rate constants derived from Stern-Volmer analyses ambiguous. Using a more appropriate description of the quenching process enables satisfactory fits of data in both ionic liquid and conventional solvents using a single set of physically reasonable electron transfer parameters. Doing so requires diffusion coefficients in ionic liquids to exceed hydrodynamic predictions by significant factors, typically in the range of 3-10. Direct, NMR measurements of solute diffusion confirm this enhanced diffusion in ionic liquids.

  4. Study of the N=28 shell closure by one neutron transfer reaction: astrophysical application and {beta}-{gamma} spectroscopy of neutron rich nuclei around N=32/34 and N=40; Etude de la fermeture de couche N=28 autour du noyau {sub 18}{sup 46}Ar{sub 28} par reaction de transfert d'un neutron: application a l'astrophysique et Spectroscopie {beta}-{gamma} de noyaux riches en neutrons de N=32/34 et N=40

    Energy Technology Data Exchange (ETDEWEB)

    Gaudefroy, L

    2005-09-15

    The study of the N=28 shell closure has been presented as well as its astrophysical implications. Moreover the structure of neutron rich nuclei around N=32/34 and 40 was studied. The N=28 shell closure has been studied trough the one neutron transfer reaction on {sup 44,46}Ar nuclei. Excitation energies of states in {sup 45,47}Ar nuclei have been obtained, as well as their angular momenta and spectroscopic factors. These results were used to show that N=28 is still a good magic number in the argon isotopic chain. We interpreted the evolution of the spin-orbit partner gaps in terms of the tensor monopolar proton-neutron interaction. Thanks to this latter, we showed it is not necessary to summon up a reduction of the intensity of the spin-orbit force in order to explain this evolution in N=29 isotopes from calcium to argon chains. The neutron capture rates on {sup 44,46}Ar have been determined thanks to the results of the transfer reaction. Their influence on the nucleosynthesis of {sup 46,48}Ca was studied. We proposed stellar conditions to account for the abnormal isotopic ratio observed in the Allende meteorite concerning {sup 46,48}Ca isotopes. The beta decay and gamma spectroscopy of neutron rich nuclei in the scandium to cobalt region has been studied. We showed that beta decay process is dominated by the {nu}f{sub 5/2} {yields} {pi}f{sub 7/2} Gamow-Teller transition. Moreover, we demonstrated that the {nu}g{sub 9/2} hinders this process in the studied nuclei, and influences their structure, by implying the existence of isomers. Our results show that N=34 is not a magic number in the titanium chain and the superior ones. (author)

  5. Computer investigations on the asymptotic behavior of the rate coefficient for the annihilation reaction A + A → product and the trapping reaction in three dimensions.

    Science.gov (United States)

    Litniewski, Marek; Gorecki, Jerzy

    2011-06-28

    We have performed intensive computer simulations of the irreversible annihilation reaction: A + A → C + C and of the trapping reaction: A + B → C + B for a variety of three-dimensional fluids composed of identical spherical particles. We have found a significant difference in the asymptotic behavior of the rate coefficients for these reactions. Both the rate coefficients converge to the same value with time t going to infinity but the convergence rate is different: the O(t(-1/2)) term for the annihilation reaction is higher than the corresponding term for the trapping reaction. The simulation results suggest that ratio of the terms is a universal quantity with the value equal to 2 or slightly above. A model for the annihilation reaction based on the superposition approximation predicts the difference in the O(t(-1/2)) terms, but overestimates the value for the annihilation reaction by about 30%. We have also performed simulations for the dimerization process: A + A → E, where E stands for a dimer. The dimerization decreases the reaction rate due to the decrease in the diffusion constant for A. The effect is successfully predicted by a simple model.

  6. 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.

  7. The effect of learning models and emotional intelligence toward students learning outcomes on reaction rate

    Science.gov (United States)

    Sutiani, Ani; Silitonga, Mei Y.

    2017-08-01

    This research focused on the effect of learning models and emotional intelligence in students' chemistry learning outcomes on reaction rate teaching topic. In order to achieve the objectives of the research, with 2x2 factorial research design was used. There were two factors tested, namely: the learning models (factor A), and emotional intelligence (factor B) factors. Then, two learning models were used; problem-based learning/PBL (A1), and project-based learning/PjBL (A2). While, the emotional intelligence was divided into higher and lower types. The number of population was six classes containing 243 grade X students of SMAN 10 Medan, Indonesia. There were 15 students of each class were chosen as the sample of the research by applying purposive sampling technique. The data were analyzed by applying two-ways analysis of variance (2X2) at the level of significant α = 0.05. Based on hypothesis testing, there was the interaction between learning models and emotional intelligence in students' chemistry learning outcomes. Then, the finding of the research showed that students' learning outcomes in reaction rate taught by using PBL with higher emotional intelligence is higher than those who were taught by using PjBL. There was no significant effect between students with lower emotional intelligence taught by using both PBL and PjBL in reaction rate topic. Based on the finding, the students with lower emotional intelligence were quite hard to get in touch with other students in group discussion.

  8. The influence of the quencher concentration on the rate of simple bimolecular reaction: molecular dynamics study.

    Science.gov (United States)

    Litniewski, Marek

    2005-09-22

    The paper presents the results of large-scale molecular dynamics simulations of the irreversible bimolecular reaction A+B --> C+B for the simple liquid composed of mechanically identical soft spheres. The systems with the total number of molecules corresponding to 10(7)-10(9) are considered. The influence of the concentration of a quencher (B) on the surviving probability of A and the reaction rate is analyzed for a wide range of the concentrations and for two significantly different reduced densities. It is shown that the quencher concentration dependence effect (QCDE) is, in fact, a composition of two QCDE effects: the short-time QCDE that increases the reaction rate and the long-time QCDE that decreases it. The paper also analyzes the influence of the concentration on the steady-state rate constant, k(ss), obtained by integrating the surviving probability. The excess in k(ss) due to finite quencher concentration changes the sign from negative to positive while going from low to high concentrations. Generally, the excess is extremely weak. It attains a 1% level only if the concentration is very high.

  9. A Simple Formula for Local Burnup and Isotope Distributions Based on Approximately Constant Relative Reaction Rate

    Directory of Open Access Journals (Sweden)

    Cenxi Yuan

    2016-01-01

    Full Text Available A simple and analytical formula is suggested to solve the problems of the local burnup and the isotope distributions. The present method considers two extreme conditions of neutrons penetrating the fuel rod. Based on these considerations, the formula is obtained to calculate the reaction rates of 235U, 238U, and 239Pu and straightforward the local burnup and the isotope distributions. Starting from an initial burnup level, the parameters of the formula are fitted to the reaction rates given by a Monte Carlo (MC calculation. Then the present formula independently gives very similar results to the MC calculation from the starting to high burnup level but takes just a few minutes. The relative reaction rates are found to be almost independent of the radius (except (n,γ of  238U and the burnup, providing a solid background for the present formula. A more realistic examination is also performed when the fuel rods locate in an assembly. A combination of the present formula and the MC calculation is expected to have a nice balance between the numerical accuracy and time consumption.

  10. Application of MCNP nonanalog techniques for calculations of reaction rate measurements at the BFS facilities

    Directory of Open Access Journals (Sweden)

    O.N. Andrianova

    2016-09-01

    Full Text Available An analysis of measurements of criticality, central reaction rate ratios, reaction rate distributions and reactivity coefficients performed at the BFS critical assemblies is important both for obtaining information required to refine neutron data and assessing the accuracy of neutron-physical characteristics. The high core heterogeneity of critical assemblies dictates the need for using codes capable of reproducing an accurate description of the geometry and detailed representation of the energy dependence of neutron data. At the same time, serial verification tests of evaluated nuclear data libraries and processing and transport codes require significant computer time to obtain results of sufficient precision. In such cases, it is possible to achieve the required accuracy in measuring neutron-physical characteristics by using non-analogous calculation methods (variance reduction methods. The paper presents the algorithms for improving the efficiency of calculations based on non-analogous methods implemented in the MCNP code as exemplified by an analysis of experiments on measuring reaction rates in critical multiplying systems with a complex heterogeneous composition. The results of the analysis have shown that the combination of mesh-based weight window with energy splitting/roulette leads to a significant increase in the calculation efficiency and a reduction of computational time from a few days to a few hours at a statistical error in the spectral indexes of less than 2%.

  11. Rate Constant and Branching Fraction for the NH2 + NO2 Reaction

    DEFF Research Database (Denmark)

    Klippenstein, Stephen J.; Harding, Lawrence B.; Glarborg, Peter

    2013-01-01

    The NH2 + NO2 reaction has been studied experimentally and theoretically. On the basis of laser photolysis/LIF experiments, the total rate constant was determined over the temperature range 295–625 K as k1,exp(T) = 9.5 × 10–7(T/K)−2.05 exp(−404 K/T) cm3 molecule–1 s–1. This value is in the upper...... range of data reported for this temperature range. The reactions on the NH2 + NO2 potential energy surface were studied using high level ab initio transition state theory (TST) based master equation methods, yielding a rate constant of k1,theory(T) = 7.5 × 10–12(T/K)−0.172 exp(687 K/T) cm3 molecule–1 s...... with the measured overall rate constant but tend to overestimate the branching ratio defined as β = k1a/(k1a + k1b) at lower temperatures. Modest adjustments of the attractive potentials for the reaction yield values of k1a = 4.3 × 10–6(T/K)−2.191 exp(−229 K/T) cm3 molecule–1 s–1 and k1b = 1.5 × 10–12(T/K)0.032 exp...

  12. NMR studies of the equilibria and reaction rates in aqueous solutions of formaldehyde.

    Science.gov (United States)

    Rivlin, Michal; Eliav, Uzi; Navon, Gil

    2015-03-26

    Formaldehyde has an important role in the chemical industry and in biological sciences. In dilute aqueous solutions of formaldehyde only traces of the molecular formaldehyde are present and the predominant species are methylene glycol and in lower concentrations, dimethylene glycol. The chemical equilibria and reaction rates of the hydration of formaldehyde in H2O and D2O solutions at low concentrations were studied by (1)H and (13)C NMR at various conditions of pH (1.8-7.8) and temperature (278-333 K). These measurements became possible by direct detection of formaldehyde (13)C and (1)H peaks. The equilibrium and rate constants of the dimerization reaction of methylene glycol were also measured. The rate constants for both the hydration and the dimerization reactions were measured by a new version of the conventional selective inversion transfer method. This study, together with previous published work, completes the description of dynamics and equilibria of all the processes occurring in dilute aqueous formaldehyde solutions.

  13. Reaction rate constants of H-abstraction by OH from large ketones: Measurements and site-specific rate rules

    KAUST Repository

    Badra, Jihad

    2014-01-01

    Reaction rate constants of the reaction of four large ketones with hydroxyl (OH) are investigated behind reflected shock waves using OH laser absorption. The studied ketones are isomers of hexanone and include 2-hexanone, 3-hexanone, 3-methyl-2-pentanone, and 4-methl-2-pentanone. Rate constants are measured under pseudo-first-order kinetics at temperatures ranging from 866 K to 1375 K and pressures near 1.5 atm. The reported high-temperature rate constant measurements are the first direct measurements for these ketones under combustion-relevant conditions. The effects of the position of the carbonyl group (CO) and methyl (CH3) branching on the overall rate constant with OH are examined. Using previously published data, rate constant expressions covering, low-to-high temperatures, are developed for acetone, 2-butanone, 3-pentanone, and the hexanone isomers studied here. These Arrhenius expressions are used to devise rate rules for H-abstraction from various sites. Specifically, the current scheme is applied with good success to H-abstraction by OH from a series of n-ketones. Finally, general expressions for primary and secondary site-specific H-abstraction by OH from ketones are proposed as follows (the subscript numbers indicate the number of carbon atoms bonded to the next-nearest-neighbor carbon atom, the subscript CO indicates that the abstraction is from a site next to the carbonyl group (CO), and the prime is used to differentiate different neighboring environments of a methylene group):P1,CO = 7.38 × 10-14 exp(-274 K/T) + 9.17 × 10-12 exp(-2499 K/T) (285-1355 K)S10,CO = 1.20 × 10-11 exp(-2046 K/T) + 2.20 × 10-13 exp(160 K/T) (222-1464 K)S11,CO = 4.50 × 10-11 exp(-3000 K/T) + 8.50 × 10-15 exp(1440 K/T) (248-1302 K)S11′,CO = 3.80 × 10-11 exp(-2500 K/T) + 8.50 × 10-15 exp(1550 K/T) (263-1370 K)S 21,CO = 5.00 × 10-11 exp(-2500 K/T) + 4.00 × 10-13 exp(775 K/T) (297-1376 K) © 2014 the Partner Organisations.

  14. Transfusion reactions in pediatric compared with adult patients: a look at rate, reaction type, and associated products.

    Science.gov (United States)

    Oakley, Fredrick D; Woods, Marcella; Arnold, Shanna; Young, Pampee P

    2015-03-01

    The majority of reports on transfusion reactions address adult patients. Less is known about the types, incidence, and other clinical details of transfusion reactions in pediatric populations. Furthermore, to our knowledge, there have been no previous reports directly comparing these aspects between adults and pediatric patient populations to assess if there are differences. Between the period of January 1, 2011, and February 1, 2013, all reported adult and pediatric transfusion reactions at Vanderbilt University Medical Center (VUMC) were evaluated by transfusion medicine clinical service. The information was subsequently shared with the hemovigilance database. Data provided to hemovigilance included age, sex, blood product associated with the reaction, severity of the reaction, and the type of transfusion reactions. These were collated with hospital and blood bank information system-acquired data on overall admission and product transfusion. A total of 133,671 transfusions were performed at VUMC during the study period including 20,179 platelet (PLT) transfusions, 31,605 plasma transfusions, 79,933 red blood cell (RBC) transfusions, and 2154 cryoprecipitate transfusions. Over the same period, 108 pediatric and 277 adult transfusion reactions were recorded. This corresponds to an incidence of 6.2 reactions per 1000 transfusions within the pediatric (age reactions per 1000 transfusions within the adult population. In both adult and pediatric populations, transfusion reactions were most commonly associated with PLT, followed by RBC, and then plasma transfusions. Within the pediatric population, subset analysis identified multiple differences when compared to the adult population, including an increased incidence of allergic transfusion reactions (2.7/1000 vs. 1.1/1000, p reactions (1.9/1000 vs. 0.47/1000, p reactions (0.29/1000 vs. 0.078/1000, p reaction incidence was the same between sexes in adults, in pediatric patients, reactions were more common in male

  15. Nuclear astrophysics at ISAC with DRAGON: Initial studies

    Energy Technology Data Exchange (ETDEWEB)

    Olin, Art; Bishop, Shawn; Buchmann, Lothar; Chatterjee, Mohan L.; Chen, Alan; D' Auria, John M.; Engel, Sabine; Gigliott, Dario; Greife, Uwe; Hunter, Don; Hussein, Ahmed; Hutcheon, Dave; Jewett, Cybele; King, Jim; Kubono, Shigeru; Lamey, Michael; Laird, Alison M.; Lewis, Rachel; Liu, Wenjie; Michimasa, Shin' ichiro; Ottewell, Dave; Parker, Peter; Rogers, Joel; Strieder, Frank; Wrede, Chris

    2003-06-30

    The new DRAGON recoil separator facility, designed and built to measure directly the rates of radiative proton and alpha capture reactions important for nuclear astrophysics, is now in operation at the TRIUMF-ISAC radioactive beams facility in Vancouver, Canada. Experiments have been conducted for the first time on the {sup 21}Na(p,{gamma}){sup 22}Mg reaction. The evolution of nova explosions, and particularly their {sup 22}Na abundance, depends sensitively on this reaction rate. Commissioning studies using the well-known stable beam reactions {sup 21}Ne(p,{gamma}){sup 22}Na, {sup 20}Ne(p,{gamma}){sup 21}Na, and {sup 24}Mg(p,{gamma}){sup 25}Al have shown that the recoil separator performs within its design specifications both in suppression power and acceptance. The first radioactive beam studies were done using a beam of 5 x 10{sup 821}Na atoms/s. Yield measurements recording simultaneously singles and coincident heavy-ion and gamma signals were performed, scanning in energy over the known resonance reported previously in {sup 22}Mg at E{sub cm} = 212 keV, and in addition, over a strong resonance observed at E{sub cm} {approx}822 keV.

  16. Effect of Solvents on the Product Distribution and Reaction Rate of a Buchwald-Hartwig Amination Reaction

    DEFF Research Database (Denmark)

    Christensen, H.; Kiil, Søren; Dam-Johansen, Kim

    2006-01-01

    The Buchwald-Hartwig amination reaction between p-bromotoluene and piperazine in the presence of the homogeneous catalytic system Pd(dba)(2)/(+/-)-BINAP and the base NaO-t-Bu was investigated in two different classes of solvents: aprotic, nonpolar and aprotic, polar. The reaction was carried out...... solvent for the Buchwald-Hartwig amination reaction under the conditions applied was m-xylene....

  17. Standard Test Method for Measuring Reaction Rates by Analysis of Barium-140 From Fission Dosimeters

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2008-01-01

    1.1 This test method describes two procedures for the measurement of reaction rates by determining the amount of the fission product 140Ba produced by the non-threshold reactions 235U(n,f), 241Am(n,f), and 239Pu(n,f), and by the threshold reactions 238U(n,f), 237Np(n,f), and 232Th(n,f). 1.2 These reactions produce many fission products, among which is 140Ba, having a half-life of 12.752 days. 140Ba emits gamma rays of several energies; however, these are not easily detected in the presence of other fission products. Competing activity from other fission products requires that a chemical separation be employed or that the 140Ba activity be determined indirectly by counting its daughter product 140La. This test method describes both procedure (a), the nondestructive determination of 140Ba by the direct counting of 140La several days after irradiation, and procedure (b), the chemical separation of 140Ba and the subsequent counting of 140Ba or its daughter 140La. 1.3 With suitable techniques, fission neutron fl...

  18. Kinetic Modeling of the Reaction Rate for Quartz and Carbon Pellet

    Science.gov (United States)

    Li, Fei; Tangstad, Merete

    2018-01-01

    Kinetic modeling of quartz and carbon pellet at temperatures of 1898 K, 1923 K, and 1948 K (1625 °C, 1650 °C, and 1675 °C) was investigated in this study. The carbon materials used were charcoal, coke, coal, and preheated coal. The overall SiC producing reaction can be described by the reaction SiO2 + 3C = SiC + 2CO. In the SiC-producing step, the reaction rate of quartz and carbon pellet can be expressed as {d{ pct}}/dt = ( {1 - 0.40 × X_{fix - C}^{ - 0.86} × FC × {pct}} ) × A × \\exp ( { - E/{{RT}}} ) The carbon factor F C was used to describe the influence of different carbon materials that effect the gas-solid interface reaction. For charcoal, coke, coal, and preheated coal, the F C values were 0.83, 0.80, 0.94, and 0.83, respectively. The pre-exponential factor A values for the preceding four carbon materials were 1.06 × 1016 min-1, 4.21 × 1015 min-1, 3.85 × 109 min-1, and 1.00 × 1025 min-1, respectively. The activation energies E for the SiC-producing step were 570, 563, 336, and 913 kJ/mole for charcoal, coke, coal, and preheated coal pellets, respectively.

  19. Sensitivity to Thermonuclear Reaction Rates in Modeling the Abundance Anomalies of NGC 2419

    Science.gov (United States)

    Dermigny, J. R.; Iliadis, C.

    2017-10-01

    Abundance anomalies in globular clusters provide strong evidence for multiple stellar populations within each cluster. These populations are usually interpreted as distinct generations, with the currently observed second-generation stars having formed in part from the ejecta of massive, first-generation “polluter” stars, giving rise to the anomalous abundance patterns. The precise nature of the polluters and their enrichment mechanism are still unclear. Even so, the chemical abundances measured in second-generation stars within the globular cluster NGC 2419 provide insight into this puzzling process. Previous work used Monte Carlo nuclear reaction network calculations to constrain the temperature-density conditions that could reproduce the observed abundances, thereby placing robust limits on the origins of the polluter material. The effect of individual reaction rates on these conditions has not been studied, however. Thus, we perform an exhaustive sensitivity study on the nuclear physics input to determine which reactions have the greatest impact on these predictions. We find that the {}30Si(p,γ){}31P, {}37Ar(p,γ){}38K, {}38Ar(p,γ){}39K, and {}39K(p,γ){}40Ca reactions are all critical in determining the temperature-density conditions, and ultimately, the origins of the polluter material. We conclude with recommendations for future experiments.

  20. Correlation between discrete probability and reaction front propagation rate in heterogeneous mixtures

    Science.gov (United States)

    Naine, Tarun Bharath; Gundawar, Manoj Kumar

    2017-09-01

    We demonstrate a very powerful correlation between the discrete probability of distances of neighboring cells and thermal wave propagation rate, for a system of cells spread on a one-dimensional chain. A gamma distribution is employed to model the distances of neighboring cells. In the absence of an analytical solution and the differences in ignition times of adjacent reaction cells following non-Markovian statistics, invariably the solution for thermal wave propagation rate for a one-dimensional system with randomly distributed cells is obtained by numerical simulations. However, such simulations which are based on Monte-Carlo methods require several iterations of calculations for different realizations of distribution of adjacent cells. For several one-dimensional systems, differing in the value of shaping parameter of the gamma distribution, we show that the average reaction front propagation rates obtained by a discrete probability between two limits, shows excellent agreement with those obtained numerically. With the upper limit at 1.3, the lower limit depends on the non-dimensional ignition temperature. Additionally, this approach also facilitates the prediction of burning limits of heterogeneous thermal mixtures. The proposed method completely eliminates the need for laborious, time intensive numerical calculations where the thermal wave propagation rates can now be calculated based only on macroscopic entity of discrete probability.

  1. Reaction rate of a composite core-shell nanoreactor with multiple nanocatalysts.

    Science.gov (United States)

    Galanti, Marta; Fanelli, Duccio; Angioletti-Uberti, Stefano; Ballauff, Matthias; Dzubiella, Joachim; Piazza, Francesco

    2016-07-27

    We present a detailed theory for the total reaction rate constant of a composite core-shell nanoreactor, consisting of a central solid core surrounded by a hydrogel layer of variable thickness, where a given number of small catalytic nanoparticles are embedded at prescribed positions and are endowed with a prescribed surface reaction rate constant. Besides the precise geometry of the assembly, our theory accounts explicitly for the diffusion coefficients of the reactants in the hydrogel and in the bulk as well as for their transfer free energy jump upon entering the hydrogel shell. Moreover, we work out an approximate analytical formula for the overall rate constant, which is valid in the physically relevant range of geometrical and chemical parameters. We discuss in depth how the diffusion-controlled part of the rate depends on the essential variables, including the size of the central core. In particular, we derive some simple rules for estimating the number of nanocatalysts per nanoreactor for an efficient catalytic performance in the case of small to intermediate core sizes. Our theoretical treatment promises to provide a very useful and flexible tool for the design of superior performing nanoreactor geometries with optimized nanoparticle load.

  2. Rate constants for the reaction of CF3O radicals with hydrocarbons at 298 K

    DEFF Research Database (Denmark)

    Kelly, C.; Treacy, J.; Sidebottom, H.W.

    1993-01-01

    Rate constant ratios of the reactions of CF3O radicals with a number of hydrocarbons have been determined at 298 +/- 2 K and atmospheric pressure using a relative rate method. Using a previously determined value k(CF30 + C2H6) = 1.2 x 10(-12) cm3 molecule-1 s-1 these rate constant ratios provide...... estimates of the rate constants: k(CF3O + CH4) = (1.2 +/- 0.1) x 10(-14), k(CF3O + c-C3H6) = (3.6 +/- 0.2) x 10(-13), k(CF3O + C3H8) = (4.7 +/- 0.7) x 10(-12), k(CF3O + (CH3)3CH) = (7.2 +/- 0.5) x 10(-12), k(CF3O + C2H4) = (3.0 +/- 0.1) x 10(-11) and k(CF3O + C6H6) = (3.6 +/- 0.1) x 10(-11) cm3 molecule-1 s......-1. The importance of the reactions of CF3O radicals with hydrocarbons under atmospheric conditions is discussed....

  3. Clusters of reaction rates and concentrations in protein networks such as the phosphotransferase system.

    Science.gov (United States)

    Härdin, Hanna M; Zagaris, Antonios; Willms, Allan R; Westerhoff, Hans V

    2014-01-01

    To understand the functioning of living cells, it is often helpful or even necessary to exploit inherent timescale disparities and focus on long-term dynamic behaviour. In the present study, we explore this type of behaviour for the biochemical network of the phosphotransferase system. We show that, during the slow phase that follows a fast initial transient, the network reaction rates are partitioned into clusters corresponding to connected parts of the reaction network. Rates within any of these clusters assume essentially the same value: differences within each cluster are vastly smaller than that from one cluster to another. This rate clustering induces an analogous clustering of the reactive compounds: only the molecular concentrations on the interface between these clusters are produced and consumed at substantially different rates and hence change considerably during the slow phase. The remaining concentrations essentially assume their steady-state values already by the end of the transient phase. Further, we find that this clustering phenomenon occurs for a large number of parameter values and also for models with different topologies; to each of these models, there corresponds a particular network partitioning. Our results show that, in spite of its complexity, the phosphotransferase system tends to behave in a rather simple (yet versatile) way. The persistence of clustering for the perturbed models we examined suggests that it is likely to be encountered in various environmental conditions, as well as in other signal transduction pathways with network structures similar to that of the phosphotransferase system. © 2013 FEBS.

  4. Standard Test Method for Measuring Fast-Neutron Reaction Rates by Radioactivation of Iron

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2009-01-01

    DESIG: E 263 09 ^TITLE: Standard Test Method for Measuring Fast-Neutron Reaction Rates by Radioactivation of Iron ^SIGNUSE: Refer to Guide E 844 for guidance on the selection, irradiation, and quality control of neutron dosimeters. Refer to Practice E 261 for a general discussion of the determination of fast-neutron fluence rate with threshold detectors. Pure iron in the form of foil or wire is readily available and easily handled. Fig. 1 shows a plot of cross section as a function of neutron energy for the fast-neutron reaction 54Fe(n,p)54Mn (1). This figure is for illustrative purposes only to indicate the range of response of the 54Fe(n,p)54Mn reaction. Refer to Guide E 1018 for descriptions of recommended tabulated dosimetry cross sections. 54Mn has a half-life of 312.13 days (3) (2) and emits a gamma ray with an energy of 834.845 keV (5). (2) Interfering activities generated by neutron activation arising from thermal or fast neutron interactions are 2.57878 (46)-h 56Mn, 44.95-d (8) 59Fe, and 5.27...

  5. Reactions of OH with butene isomers: measurements of the overall rates and a theoretical study.

    Science.gov (United States)

    Vasu, Subith S; Huynh, Lam K; Davidson, David F; Hanson, Ronald K; Golden, David M

    2011-03-31

    Reactions of hydroxyl (OH) radicals with 1-butene (k(1)), trans-2-butene (k(2)), and cis-2-butene (k(3)) were studied behind reflected shock waves over the temperature range 880-1341 K and at pressures near 2.2 atm. OH radicals were produced by shock-heating tert-butyl hydroperoxide, (CH(3))(3)-CO-OH, and monitored by narrow-line width ring dye laser absorption of the well-characterized R(1)(5) line of the OH A-X (0, 0) band near 306.7 nm. OH time histories were modeled using a comprehensive C(5) oxidation mechanism, and rate constants for the reaction of OH with butene isomers were extracted by matching modeled and measured OH concentration time histories. We present the first high-temperature measurement of OH + cis-2-butene and extend the temperature range of the only previous high-temperature study for both 1-butene and trans-2-butene. With the potential energy surface calculated using CCSD(T)/6-311++G(d,p)//QCISD/6-31G(d), the rate constants and branching fractions for the H-abstraction channels of the reaction of OH with 1-butene were calculated in the temperature range 300-1500 K. Corrections for variational and tunneling effects as well as hindered-rotation treatments were included. The calculations are in good agreement with current and previous experimental data and with a recent theoretical study.

  6. Reentry blackout prediction for atmospheric reentry demonstrator mission considering uncertainty in chemical reaction rate model

    Science.gov (United States)

    Jung, Minseok; Kihara, Hisashi; Abe, Ken-ichi; Takahashi, Yusuke

    2018-01-01

    A numerical simulation model of plasma flows and electromagnetic waves around a vehicle was developed to predict a radio frequency blackout. Plasma flows in the shock layer and the wake region were calculated using a computational fluid dynamics technique with a three-dimensional model. A finite-catalytic wall condition known to affect plasma properties, such as the number density of electrons, was considered for accurate prediction. A parametric study was performed to investigate the effect of uncertainty in the chemical reaction rate model on evaluating a radio frequency blackout. The behavior of electromagnetic waves in plasma was investigated using a frequency-dependent finite-difference time-domain method. Numerical simulations of reentry blackout were performed for the Atmospheric Reentry Demonstrator mission at various altitudes. The plasma flows and the complex movement of electromagnetic waves around the Atmospheric Reentry Demonstrator vehicle were clarified. The predicted signal loss profile was then directly compared with the experimental flight data to validate the present models. The numerical results generally reproduced the trends over altitudes of the measured data. It is suggested that the present simulation model can be used to investigate the radio frequency blackout and signal loss of electromagnetic waves in the communication of a reentry vehicle. It was confirmed that high associative ionization reaction rates contribute to reducing the electron density in the wake region and radio frequency blackout. It is suggested that the accuracy of predicting the signal loss improved when considering the uncertainty in the chemical reaction model for associative ionizations.

  7. Reaction kinetics, P-T-t paths and rates of tectonic processes

    Energy Technology Data Exchange (ETDEWEB)

    Bohlen, S.R.; Hankins, W.B.; Eckert, J.O. Jr.; Kirby, S.H.; Liu, J. (Geological Survey, Menlo Park, CA (United States)); Hacker, B.R.; Mosenfelder, J.L. (Stanford Univ., Stanford, CA (United States). Dept. of Geology)

    1992-01-01

    The interpretation of portions of P-T-time (t) paths in metamorphic rocks assumes that continuous and discontinuous reactions record local equilibrium as P-T conditions change, implying that the kinetics of many reactions are rapid relative to dT/dt and dP/dt. Occurrence of eclogite veins in granulites from Bergen, Norway as well as occurrences of coesite and diamond in crustal rocks imply that, under certain conditions, this assumption is wrong. Knowledge of the kinetics of important reactions under appropriate conditions would provide limits on the duration of relatively narrowly defined P-T conditions, allow inference of the rates of exhumation of rocks containing high-pressure phases, and allow the calculation of the time required for the conversion of gabbro to eclogite in the lower crust as a function of P-T-t. The authors are currently assessing the rates of key phase transformations: calcite to aragonite, albite to jadeite + quartz, coesite to quartz, opx[sub Fs[sup 80

  8. Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.

    Science.gov (United States)

    Minakata, Daisuke; Crittenden, John

    2011-04-15

    The hydroxyl radical (HO(•)) is a strong oxidant that reacts with electron-rich sites on organic compounds and initiates complex radical chain reactions in aqueous phase advanced oxidation processes (AOPs). Computer based kinetic modeling requires a reaction pathway generator and predictions of associated reaction rate constants. Previously, we reported a reaction pathway generator that can enumerate the most important elementary reactions for aliphatic compounds. For the reaction rate constant predictor, we develop linear free energy relationships (LFERs) between aqueous phase literature-reported HO(•) reaction rate constants and theoretically calculated free energies of activation for H-atom abstraction from a C-H bond and HO(•) addition to alkenes. The theoretical method uses ab initio quantum mechanical calculations, Gaussian 1-3, for gas phase reactions and a solvation method, COSMO-RS theory, to estimate the impact of water. Theoretically calculated free energies of activation are found to be within approximately ±3 kcal/mol of experimental values. Considering errors that arise from quantum mechanical calculations and experiments, this should be within the acceptable errors. The established LFERs are used to predict the HO(•) reaction rate constants within a factor of 5 from the experimental values. This approach may be applied to other reaction mechanisms to establish a library of rate constant predictions for kinetic modeling of AOPs.

  9. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

    Science.gov (United States)

    Chinitz, W.

    1986-01-01

    A computationally-viable model describing the interaction between fluid-mechanical turbulence and finite-rate combustion reactions, principally in high-speed flows was developed. Chemical kinetic mechanisms, complete and global, were developed describing the finite rate reaction of fuels of interest to NASA. These fuels included principally hydrogen and silane, although a limited amount of work involved hydrocarbon fuels as well.

  10. Detection rates of trichomonas vaginalis, in different age groups, using real-time polymerase chain reaction.

    Science.gov (United States)

    Stemmer, Shlomo M; Adelson, Martin E; Trama, Jason P; Dorak, M Tevfik; Mordechai, Eli

    2012-10-01

    The study aimed to compare the overall detection rate of Trichomonas vaginalis to Chlamydia trachomatis and Neiserria gonorrhea and report detection rates by age groups. Real-time polymerase chain reaction was used to detect the presence of T. vaginalis, C. trachomatis, and N. gonorrhea in cervical samples obtained from patients during gynecological examinations. A total of 78,428, 119,451, and 117,494 samples from women age 12 to 75 years were retrospectively analyzed for the presence of T. vaginalis, C. trachomatis, and N. gonorrhea, respectively. T. vaginalis and C. trachomatis detection rates in Florida, New Jersey, and Texas were calculated in different age groups. The overall detection rate was 4.3% for T. vaginalis, 3.8% for C. trachomatis, and 0.6% for N. gonorrhea. The overall detection rate of T. vaginalis in Florida was 4.7% (n = 22,504), in New Jersey was 3.6% (n = 22,249), and in Texas was 4.5% (n = 33,675). Calculation of infection rates with T. vaginalis revealed differences between selected age groups with the highest detection rates in all 3 states found in age group 46 to 55 years (6.2%), which was higher than the overall detection rates in other age groups (p rate was found in age group 12 to 25 years (7.3%). The overall infection rates of T. vaginalis were higher compared with those of C. trachomatis and N. gonorrhea. Detection rates of T. vaginalis were found to be highest among women age 46 to 55 years and may be due to T. vaginalis infiltrating the subepithelial glands and being detected only during hormone-induced or antibiotic-induced changes in the vaginal flora.

  11. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.

    Science.gov (United States)

    Zhou, Yong; Zhang, Dong H

    2014-11-21

    Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.

  12. Channel specific rate constants for reactions of O(1D) with HCl and HBr

    Science.gov (United States)

    Wine, P. H.; Wells, J. R.; Ravishankara, A. R.

    1986-01-01

    The absolute rate coefficients and product yields for reactions of O(1D) with HCl(1) and HBr(2) at 287 K are presently determined by means of the time-resolved resonance fluorescence detection of O(3P) and H(2S) in conjunction with pulsed laser photolysis of O3/HX/He mixtures. Total rate coefficients for O(1D) removal are found to be, in units of 10 to the -10th cu cm/molecule per sec, k(1) = 1.50 + or - 0.18 and k(2) 1.48 + or - 0.16; the absolute accuracy of these rate coefficients is estimated to be + or - 20 percent.

  13. A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows.

    Science.gov (United States)

    Gallis, Michael A; Bond, Ryan B; Torczynski, John R

    2009-09-28

    Recently proposed molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction-rate information) are investigated for chemical reactions occurring in upper-atmosphere hypersonic flows. The new models are in good agreement with the measured Arrhenius rates for near-equilibrium conditions and with both measured rates and other theoretical models for far-from-equilibrium conditions. Additionally, the new models are applied to representative combustion and ionization reactions and are in good agreement with available measurements and theoretical models. Thus, molecular-level chemistry modeling provides an accurate method for predicting equilibrium and nonequilibrium chemical-reaction rates in gases.

  14. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

    Science.gov (United States)

    Foy, E.; Ronan, G.; Chinitz, W.

    1982-01-01

    A principal element to be derived from modeling turbulent reacting flows is an expression for the reaction rates of the various species involved in any particular combustion process under consideration. A temperature-derived most-likely probability density function (pdf) was used to describe the effects of temperature fluctuations on the Arrhenius reaction rate constant. A most-likely bivariate pdf described the effects of temperature and species concentrations fluctuations on the reaction rate. A criterion is developed for the use of an "appropriate" temperature pdf. The formulation of models to calculate the mean turbulent Arrhenius reaction rate constant and the mean turbulent reaction rate is considered and the results of calculations using these models are presented.

  15. Quantum chemical and conventional TST calculations of rate constants for the OH + alkane reaction

    Energy Technology Data Exchange (ETDEWEB)

    Bravo-Perez, Graciela [Prog. Investig. Medio Ambiente y Seguridad, Instituto Mexicano del Petroleo, Av. Eje Central Lazaro Cardenas 152, 07730, AP 14805 Mexico DF (Mexico)]. E-mail: gbperez@imp.mx; Alvarez-Idaboy, J. Raul [Prog. Investig. Medio Ambiente y Seguridad, Instituto Mexicano del Petroleo, Av. Eje Central Lazaro Cardenas 152, 07730, AP 14805 Mexico DF (Mexico)]. E-mail: jidaboy@imp.mx; Jimenez, Annia Galano [Prog. Investig. Medio Ambiente y Seguridad, Instituto Mexicano del Petroleo, Av. Eje Central Lazaro Cardenas 152, 07730, AP 14805 Mexico DF (Mexico); Cruz-Torres, Armando [Prog. Investig. Medio Ambiente y Seguridad, Instituto Mexicano del Petroleo, Av. Eje Central Lazaro Cardenas 152, 07730, AP 14805 Mexico DF (Mexico)

    2005-04-04

    Reactions of OH with methane, ethane, propane, i-butane, and n-butane have been modeled using ab initio (MP2) and hybrid DFT (BHandHLYP) methods, and the 6-311G(d,p) basis set. Furthermore, single-point calculations at the CCSD(T) level were carried out at the optimized geometries. The rate constants have been calculated using the conventional transition-state theory (CTST). Arrhenius equations are proposed in the temperature range of 250-650 K. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. These corrections showed to be relevant in the determination of the pre-exponential parameters, although not so important as in the NO{sub 3} + alkane reactions [G. Bravo-Perez, J.R. Alvarez-Idaboy, A. Cruz-Torres, M.E. Ruiz, J. Phys. Chem. A 106 (2002) 4645]. The explicit participation of the tunnel effect has been taken into account. The calculated rate coefficients provide a very good agreement with the experimental data. The best agreement for the overall alkane + OH reactions seemed to occur when the BHandHLYP geometries and partition functions are used. For propane and i-butane, in addition to the respective secondary and tertiary H-abstraction channels, the primary one has been considered. These pathways are confirmed to be significant in spite of the large differences in activation energies between primary and secondary or primary and tertiary channels, respectively of propane and i-butane reactions and should not be disregarded.

  16. Effects of arsenic incorporation on jarosite dissolution rates and reaction products

    Science.gov (United States)

    Kendall, Matthew R.; Madden, Andrew S.; Elwood Madden, Megan E.; Hu, Qinhong

    2013-07-01

    Batch dissolution experiments were undertaken on synthetic arsenojarosites at pH 2, pH 8, and in ultra-pure water to better understand the influence of As incorporation on the kinetics and reaction products of jarosite dissolution. Incongruent jarosite dissolution was observed in all experiments. Arsenojarosite lacks the pH dependency observed in K-jarosite dissolution, likely the result of surface arsenate-iron complexes preventing protonation at low pH and repelling hydroxyls at high pH. The stronger bonding of arsenate to iron, compared to sulfate to iron, leads to an enrichment of surface layer arsenate-iron complex sites, inhibiting the dissolution of jarosite with time. The secondary reaction products formed during the dissolution of arsenojarosite include maghemite, goethite, and hematite in ultra-pure water, and ferrihydrite in pH 8 Tris buffered solution. Maghemite initially forms and transitions to hematite with time in ultra-pure water, but increasing arsenic concentrations slow this transition. At pH >3.5, arsenic from the dissolution of arsenojarosite adsorbs onto newly formed reaction products. Arsenic also inhibits the formation of goethite and reduces the crystallinity of the observed maghemite reaction products. The coprecipitation of iron oxides with increasing amounts of arsenic results in a change from spherical to "worm-like" aggregate morphology and provides a sink for arsenic released during arsenojarosite dissolution. This study shows that in open systems with a flush of fresh solution, arsenic incorporation in jarosite results in an increase in dissolution rates. In closed systems, however, increasing surface arsenate-iron complexes inhibit further dissolution of the underlying bulk material, causing a reduction in dissolution rates as arsenic incorporation increases.

  17. Evolutionary sequences for Nova V1974 Cygni using new nuclear reaction rates and opacities

    Science.gov (United States)

    Starrfield, S.; Truran, J. W.; Wiescher, M. C.; Sparks, W. M.

    1998-05-01

    The outburst of Nova V1974 Cyg 1992 is arguably the best observed of this century, with realistic estimates now available for the amount of mass ejected, the composition of the ejecta and the total energy budget. These data strongly support the conclusion that this was indeed a `neon' nova that occurred on an oxygen, neon, magnesium white dwarf. In addition, X-ray studies of its outburst imply that the mass of the white dwarf is about 1.25Msolar. We, therefore, report on the results of new calculations of thermonuclear runaways on 1.25-Msolar oxygen, neon, magnesium white dwarfs, using our one-dimensional, fully implicit, hydrodynamic stellar evolution code that includes a large nuclear reaction network. We have updated the nuclear reaction network, with the inclusion of new and improved experimental and theoretical determinations of the nuclear reaction rates. We have also incorporated the OPAL carbon rich tables and have investigated the effects of changes in convective efficiency on the evolution. Our results show that the changes in the reaction rates and opacities that we have introduced produce important changes with respect to our previous studies. For example, relevant to nucleosynthesis considerations, a smaller amount of ^26Al is produced, while the abundances of ^31P and ^32S increase by factors of more than two. This change is attributed to the increased proton-capture reaction rates for some of the intermediate mass nuclei near ^26Al and beyond, such that nuclear fusion to higher mass nuclei is enhanced. The characteristics of our models are then compared to observations of the outburst of V1974 Cyg 1992 and we find that the predicted amount of mass ejected is at least a factor of 10 less than observed. The low values for the amount of ejected mass are a consequence of the fact that the OPAL opacities are larger than those we previously used, which results in less mass being accreted on to the white dwarf. This is a general problem with respect to the

  18. Rate Constant of the Reaction between CH3O2Radicals and OH Radicals Revisited.

    Science.gov (United States)

    Assaf, Emmanuel; Song, Bo; Tomas, Alexandre; Schoemaecker, Coralie; Fittschen, Christa

    2016-11-17

    The reaction between CH 3 O 2 and OH radicals has been studied in a laser photolysis cell using the reaction of F atoms with CH 4 and H 2 O for the simultaneous generation of both radicals, with F atoms generated through 248 nm photolysis of XeF 2 . An experimental setup combining cw-Cavity Ring Down Spectroscopy (cw-CRDS) and high repetition rate laser-induced fluorescence (LIF) to a laser photolysis cell has been used. The absolute concentration of CH 3 O 2 was measured by cw-CRDS, while the relative concentration of OH(v = 0) radicals was determined by LIF. To remove dubiety from the quantification of CH 3 O 2 by cw-CRDS in the near-infrared, its absorption cross section has been determined at 7489.16 cm -1 using two different methods. A rate constant of k 1 = (1.60 ± 0.4) × 10 -10 cm 3 s -1 has been determined at 295 K, nearly a factor of 2 lower than an earlier determination from our group ((2.8 ± 1.4) × 10 -10 cm 3 s -1 ) using CH 3 I photolysis as a precursor. Quenching of electronically excited I atoms (from CH 3 I photolysis) in collision with OH(v = 0) is suspected to be responsible for a bias in the earlier, fast rate constant.

  19. Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate.

    Science.gov (United States)

    Buras, Zachary J; Elsamra, Rehab M I; Green, William H

    2014-07-03

    The rate of self-reaction of the simplest Criegee intermediate, CH2OO, is of importance in many current laboratory experiments where CH2OO concentrations are high, such as flash photolysis and alkene ozonolysis. Using laser flash photolysis while simultaneously probing both CH2OO and I atom by direct absorption, we can accurately determine absolute CH2OO concentrations as well as the UV absorption cross section of CH2OO at our probe wavelength (λ = 375 nm), which is in agreement with a recently published value. Knowing absolute concentrations we can accurately measure kself = 6.0 ± 2.1 × 10(-11)cm(3) molecule(-1) s(-1) at 297 K. We are also able to put an upper bound on the rate coefficient for CH2OO + I of 1.0 × 10(-11) cm(3) molecule(-1) s(-1). Both of these rate coefficients are at least a factor of 5 smaller than other recent measurements of the same reactions.

  20. Rate of information processing and reaction time of aircraft pilots and non-pilots

    Directory of Open Access Journals (Sweden)

    Werner Barkhuizen

    2002-09-01

    Full Text Available Reaction time and rate of information processing are cited as critical components in the make-up of pilots. A need was identified to establish the validity of various chronometric measures in the selection of pilots. Fifty-eight military and commercial pilots and twenty non-pilots were subjected to Schepers’ Computerised Information Processing Test Battery, which measures reaction time, form discrimination time, colour discrimination time, rate of information processing (perceptual and rate of information processing (conceptual. Five hypotheses and one postulate were formulated and tested. The results indicate that pilots could be differentiated from non-pilots with 92,3% accuracy. However, the results need to be cross-validated before they are used for selection. Opsomming Reaksietyd en tempo van inligtingverwerking word as kritieke komponente in die samestelling van vlieëniers beskou. ‘n Behoefte is geïdentifiseer om die geldigheid van verskeie chronometriese metinge in vlieënierskeuring te bepaal. Agt en vyftig militêre en kommersiële vlieëniers en twintig nie-vlieëniers is onderwerp aan Schepers se Gerekenariseerde Inligtingverwerkingstoets-battery wat reaksietyd, vormdiskriminasietyd, kleurdiskriminasietyd, tempo van inligtingverwerking (perseptueel en tempo van inligtingverwerking (konseptueel meet. Vyf hipoteses en een postulaat is gestel en getoets. Die resultate dui daarop dat vlieëniers met 92,3% akkuraatheid van nievlieëniers onderskei kan word. Die resultate behoort egter eers gekruisvalideer te word voordat dit finaal vir keuring gebruik kan word.

  1. Transient Astrophysics Probe

    Science.gov (United States)

    Camp, Jordan

    2017-08-01

    Transient Astrophysics Probe (TAP), selected by NASA for a funded Concept Study, is a wide-field high-energy transient mission proposed for flight starting in the late 2020s. TAP’s main science goals, called out as Frontier Discovery areas in the 2010 Decadal Survey, are time-domain astrophysics and counterparts of gravitational wave (GW) detections. The mission instruments include unique imaging soft X-ray optics that allow ~500 deg2 FoV in each of four separate modules; a high sensitivity, 1 deg2 FoV soft X-ray telescope based on single crystal silicon optics; a passively cooled, 1 deg2 FoV Infrared telescope with bandpass 0.6-3 micron; and a set of ~8 small NaI gamma-ray detectors. TAP will observe many events per year of X-ray transients related to compact objects, including tidal disruptions of stars, supernova shock breakouts, neutron star bursts and superbursts, and high redshift Gamma-Ray Bursts. Perhaps most exciting is TAP’s capability to observe X-ray and IR counterparts of GWs involving stellar mass black holes detected by LIGO/Virgo, and possibly X-ray counterparts of GWs from supermassive black holes, detected by LISA and Pulsar Timing Arrays.

  2. Microphysics in Astrophysical Plasmas

    Science.gov (United States)

    Schwartz, Steven J.; Zweibel, Ellen G.; Goldman, Martin

    Although macroscale features dominate astrophysical images and energetics, the physics is controlled through microscale transport processes (conduction, diffusion) that mediate the flow of mass, momentum, energy, and charge. These microphysical processes manifest themselves in key (all) boundary layers and also operate within the body of the plasma. Crucially, most plasmas of interest are rarefied to the extent that classical particle collision length- and time-scales are long. Collective plasma kinetic phenomena then serve to scatter or otherwise modify the particle distribution functions and in so-doing govern the transport at the microscale level. Thus collisionless plasmas are capable of supporting thin shocks, current sheets which may be prone to magnetic reconnection, and the dissipation of turbulence cascades at kinetic scales. This paper lays the foundation for the accompanying collection that explores the current state of knowledge in this subject. The richness of plasma kinetic phenomena brings with it a rich diversity of microphysics that does not always, if ever, simply mimic classical collision-dominated transport. This can couple the macro- and microscale physics in profound ways, and in ways which thus depend on the astrophysical context.

  3. Ground reaction forces and loading rates associated with parkour and traditional drop landing techniques.

    Science.gov (United States)

    Puddle, Damien L; Maulder, Peter S

    2013-01-01

    Due to the relative infancy of Parkour there is currently a lack of empirical evidence on which to base specific technique instruction upon. The purpose of this study was to compare the ground reaction forces and loading rates involved in two Parkour landing techniques encouraged by local Parkour instructors and a traditional landing technique recommended in the literature. Ten male participants performed three different drop landing techniques (Parkour precision, Parkour roll, and traditional) onto a force plate. Compared to the traditional technique the Parkour precision technique demonstrated significantly less maximal vertical landing force (38%, p rate (54%, p rate (63%, p rates than the Parkour roll technique as no significant differences were found. The landing techniques encouraged by local Parkour instructors such as the precision and roll appear to be more appropriate for Parkour practitioners to perform than a traditional landing technique due to the lower landing forces and loading rates experienced. Key pointsParkour precision and Parkour roll landings were found to be safer than a traditional landing technique, resulting in lower maximal vertical forces, slower times to maximal vertical force and ultimately lesser loading rates.Parkour roll may be more appropriate (safer) to utilize than the Parkour precision during Parkour landing scenarios.The Parkour landing techniques investigated n this study may be beneficial for landing by non-Parkour practitioners in everyday life.

  4. Ab initio thermal rate calculations of HO + HO = O(3P) + H2O reaction and isotopologues.

    Science.gov (United States)

    Nguyen, Thanh Lam; Stanton, John F

    2013-04-04

    The forward and reverse reactions, HO + HO ⇌ O((3)P) + H2O, which play roles in both combustion and laboratory studies, were theoretically characterized with a master equation approach to compute thermal reaction rate constants at both the low and high pressure limits. Our ab initio k(T) results for the title reaction and two isotopic variants agree very well with experiments (within 15%) over a wide temperature range. The calculated reaction rate shows a distinctly non-Arrhenius behavior and a strong curvature consistent with the experiment. This characteristic behavior is due to effects of positive barrier height and quantum mechanical tunneling. Tunneling is very important and contributes more than 70% of total reaction rate at room temperature. A prereactive complex is also important in the overall reaction scheme.

  5. Development virtual test of reaction rate based visual perceptual skills to measure students’ mastery concept

    Science.gov (United States)

    Valantika, L.; Firman, H.; Nahadi

    2017-02-01

    This study aims to obtain a valid and reliable virtual test of reaction rate based visual perceptual skills to measure students’ mastery concept. The test has been developed has the form of virtual test, consists of texts, drawings, graphs, animations, videos, sounds, and images. The method of this study was development and validation method. Data obtained from the result of validation, testing of virtual test, and interview of students which include content validity, reliability, level of difficulty, distinguishing ability, and the transcription of interview students. The results showed that the virtual test is valid from 33 items developed are 32 items that have a CVR value between 0.6 to 1.0 which indicating items both in terms of content validity. Thirty-two items that have been declared valid tested on 177 students of Eleventh-Grade to calculate the reliability of the test, and Cronbach alpha values obtained for the entire items of 0.734 which indicates a high level of consistency of measurement is acceptable. Virtual test of rate reaction based visual perceptual items has distinguishing ability of 0.35, that is indicated good sufficiency category and level of difficulty of 0.45, that is indicated medium category. After being evaluated of distinguishing ability from 32 items of virtual test, three items were rejected. From result of interviews, the students responded positively to the virtual test based visual perceptual on the concept of rate reaction which is developed viewed from sides of performance, grammar of items, feasibility of access and operation, advantages and time of doing.

  6. Plasticity of Performance Curves Can Buffer Reaction Rates from Body Temperature Variation in Active Endotherms.

    Science.gov (United States)

    Seebacher, Frank; Little, Alexander G

    2017-01-01

    Endotherms regulate their core body temperature by adjusting metabolic heat production and insulation. Endothermic body temperatures are therefore relatively stable compared to external temperatures. The thermal sensitivity of biochemical reaction rates is thought to have co-evolved with body temperature regulation so that optimal reaction rates occur at the regulated body temperature. However, recent data show that core body temperatures even of non-torpid endotherms fluctuate considerably. Additionally, peripheral temperatures can be considerably lower and more variable than core body temperatures. Here we discuss whether published data support the hypothesis that thermal performance curves of physiological reaction rates are plastic so that performance is maintained despite variable body temperatures within active (non-torpid) endotherms, and we explore mechanisms that confer plasticity. There is evidence that thermal performance curves in tissues that experience thermal fluctuations can be plastic, although this question remains relatively unexplored for endotherms. Mechanisms that alter thermal responses locally at the tissue level include transient potential receptor ion channels (TRPV and TRPM) and the AMP-activated protein kinase (AMPK) both of which can influence metabolism and energy expenditure. Additionally, the thermal sensitivity of processes that cause post-transcriptional RNA degradation can promote the relative expression of cold-responsive genes. Endotherms can respond to environmental fluctuations similarly to ectotherms, and thermal plasticity complements core body temperature regulation to increase whole-organism performance. Thermal plasticity is ancestral to endothermic thermoregulation, but it has not lost its selective advantage so that modern endotherms are a physiological composite of ancestral ectothermic and derived endothermic traits.

  7. Temperature-Dependence of the Rates of Reaction of Trifluoroacetic Acid with Criegee Intermediates.

    Science.gov (United States)

    Chhantyal-Pun, Rabi; McGillen, Max R; Beames, Joseph M; Khan, M Anwar H; Percival, Carl J; Shallcross, Dudley E; Orr-Ewing, Andrew J

    2017-07-24

    The rate coefficients for gas-phase reaction of trifluoroacetic acid (TFA) with two Criegee intermediates, formaldehyde oxide and acetone oxide, decrease with increasing temperature in the range 240-340 K. The rate coefficients k(CH 2 OO + CF 3 COOH)=(3.4±0.3)×10 -10  cm 3  s -1 and k((CH 3 ) 2 COO + CF 3 COOH)=(6.1±0.2)×10 -10  cm 3  s -1 at 294 K exceed estimates for collision-limited values, suggesting rate enhancement by capture mechanisms because of the large permanent dipole moments of the two reactants. The observed temperature dependence is attributed to competitive stabilization of a pre-reactive complex. Fits to a model incorporating this complex formation give k [cm 3  s -1 ]=(3.8±2.6)×10 -18  T 2 exp((1620±180)/T) + 2.5×10 -10 and k [cm 3  s -1 ]=(4.9±4.1)×10 -18  T 2 exp((1620±230)/T) + 5.2×10 -10 for the CH 2 OO + CF 3 COOH and (CH 3 ) 2 COO + CF 3 COOH reactions, respectively. The consequences are explored for removal of TFA from the atmosphere by reaction with biogenic Criegee intermediates. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  8. Plasticity of Performance Curves Can Buffer Reaction Rates from Body Temperature Variation in Active Endotherms

    Directory of Open Access Journals (Sweden)

    Frank Seebacher

    2017-08-01

    Full Text Available Endotherms regulate their core body temperature by adjusting metabolic heat production and insulation. Endothermic body temperatures are therefore relatively stable compared to external temperatures. The thermal sensitivity of biochemical reaction rates is thought to have co-evolved with body temperature regulation so that optimal reaction rates occur at the regulated body temperature. However, recent data show that core body temperatures even of non-torpid endotherms fluctuate considerably. Additionally, peripheral temperatures can be considerably lower and more variable than core body temperatures. Here we discuss whether published data support the hypothesis that thermal performance curves of physiological reaction rates are plastic so that performance is maintained despite variable body temperatures within active (non-torpid endotherms, and we explore mechanisms that confer plasticity. There is evidence that thermal performance curves in tissues that experience thermal fluctuations can be plastic, although this question remains relatively unexplored for endotherms. Mechanisms that alter thermal responses locally at the tissue level include transient potential receptor ion channels (TRPV and TRPM and the AMP-activated protein kinase (AMPK both of which can influence metabolism and energy expenditure. Additionally, the thermal sensitivity of processes that cause post-transcriptional RNA degradation can promote the relative expression of cold-responsive genes. Endotherms can respond to environmental fluctuations similarly to ectotherms, and thermal plasticity complements core body temperature regulation to increase whole-organism performance. Thermal plasticity is ancestral to endothermic thermoregulation, but it has not lost its selective advantage so that modern endotherms are a physiological composite of ancestral ectothermic and derived endothermic traits.

  9. Plasticity of Performance Curves Can Buffer Reaction Rates from Body Temperature Variation in Active Endotherms

    Science.gov (United States)

    Seebacher, Frank; Little, Alexander G.

    2017-01-01

    Endotherms regulate their core body temperature by adjusting metabolic heat production and insulation. Endothermic body temperatures are therefore relatively stable compared to external temperatures. The thermal sensitivity of biochemical reaction rates is thought to have co-evolved with body temperature regulation so that optimal reaction rates occur at the regulated body temperature. However, recent data show that core body temperatures even of non-torpid endotherms fluctuate considerably. Additionally, peripheral temperatures can be considerably lower and more variable than core body temperatures. Here we discuss whether published data support the hypothesis that thermal performance curves of physiological reaction rates are plastic so that performance is maintained despite variable body temperatures within active (non-torpid) endotherms, and we explore mechanisms that confer plasticity. There is evidence that thermal performance curves in tissues that experience thermal fluctuations can be plastic, although this question remains relatively unexplored for endotherms. Mechanisms that alter thermal responses locally at the tissue level include transient potential receptor ion channels (TRPV and TRPM) and the AMP-activated protein kinase (AMPK) both of which can influence metabolism and energy expenditure. Additionally, the thermal sensitivity of processes that cause post-transcriptional RNA degradation can promote the relative expression of cold-responsive genes. Endotherms can respond to environmental fluctuations similarly to ectotherms, and thermal plasticity complements core body temperature regulation to increase whole-organism performance. Thermal plasticity is ancestral to endothermic thermoregulation, but it has not lost its selective advantage so that modern endotherms are a physiological composite of ancestral ectothermic and derived endothermic traits. PMID:28824463

  10. Selected specific rates of reactions of transients from water in aqueous solution. Hydrated electron, supplemental data. [Reactions with transients from water, with inorganic solutes, and with solutes

    Energy Technology Data Exchange (ETDEWEB)

    Ross, A.B.

    1975-06-01

    A compilation of rates of reactions of hydrated electrons with other transients and with organic and inorganic solutes in aqueous solution appeared in NSRDS-NBS 43, and covered the literature up to early 1971. This supplement includes additional rates which have been published through July 1973.

  11. Redox reaction rates in shallow aquifers: Implications for nitrate transport in groundwater and streams

    Science.gov (United States)

    Tesoriero, Anthony J.

    2012-01-01

    Groundwater age and water chemistry data along flow paths from recharge areas to streams were used to evaluate the trends and transformations of agricultural chemicals. Results from this analysis indicate that median nitrate recharge concentrations in these agricultural areas have increased markedly over the last 50 years from 4 mg N/L in samples collected prior to 1983 to 7.5 mg N/L in samples collected since 1983. The effect that nitrate accumulation in shallow aquifers will have on drinking water quality and stream ecosystems is dependent on the rate of redox reactions along flow paths and on the age distribution of nitrate discharging to supply wells and streams.

  12. A pair spectrometer for nuclear astrophysics experiments

    Energy Technology Data Exchange (ETDEWEB)

    Guerro, L.; Saltarelli, A.; Tabassam, U. [University of Camerino, Division of Physics, School of Science and Technology, Camerino (Italy); INFN, Sezione di Perugia, Perugia (Italy); Di Leva, A. [INFN, Napoli (Italy); University of Naples ' ' Federico II' ' , Physics Department, Naples (Italy); Gialanella, L.; De Cesare, N.; D' Onofrio, A.; Terrasi, F. [Second University of Naples, Department of Mathematics and Physics, Caserta (Italy); INFN, Napoli (Italy); Schuermann, D.; Romoli, M. [INFN, Napoli (Italy); Busso, M. [INFN, Sezione di Perugia, Perugia (Italy); University of Perugia, Department of Physics, Perugia (Italy)

    2014-11-15

    Non-radiative transitions in nuclear capture reactions between light nuclei play a relevant role in stellar nuclear astrophysics, where nuclear processes occur at typical energies from tens to hundreds of keV. At higher energies, instead, the E0 contributions may be shadowed by more intense transitions. The experimental study of E0 transitions requires a specific detection setup, able to uniquely identify events where an electron-positron pair is produced. A compact ΔE-E charged-particle spectrometer based on two silicon detectors has been designed to be installed in the jet gas target chamber of the recoil mass separator ERNA (European Recoil separator for Nuclear Astrophysics) at the CIRCE laboratory of Caserta, Italy. The detector design, its performances and the first foreseen applications are described. (orig.)

  13. Shock tube/laser absorption measurements of the reaction rates of OH with ethylene and propene.

    Science.gov (United States)

    Vasu, Subith S; Hong, Zekai; Davidson, David F; Hanson, Ronald K; Golden, David M

    2010-11-04

    Reaction rates of hydroxyl (OH) radicals with ethylene (C₂H₄) and propene (C₃H₆) were studied behind reflected shock waves. OH + ethylene → products (rxn 1) rate measurements were conducted in the temperature range 973-1438 K, for pressures from 2 to 10 atm, and for initial concentrations of ethylene of 500, 751, and 1000 ppm. OH + propene → products (rxn 2) rate measurements spanned temperatures of 890-1366 K, pressures near 2.3 atm, and initial propene concentrations near 300 ppm. OH radicals were produced by shock-heating tert-butyl hydroperoxide, (CH₃)₃-CO-OH, and monitored by laser absorption near 306.7 nm. Rate constants for the reactions of OH with ethylene and propene were extracted by matching modeled and measured OH concentration time-histories in the reflected shock region. Current data are in excellent agreement with previous studies and extend the temperature range of OH + propene data. Transition state theory calculations using recent ab initio results give excellent agreement with our measurements and other data outside our temperature range. Fits (in units of cm³/mol/s) to the abstraction channels of OH + ethylene and OH + propene are k₁ = 2.23 × 10⁴ (T)(2.745) exp(-1115 K/T) for 600-2000 K and k₂ = 1.94 × 10⁶ (T)(2.229) exp(-540 K/T) for 700-1500 K, respectively. A rate constant determination for the reaction TBHP → products (rxn 3) was also obtained in the range 745-1014 K using OH data from behind both incident and reflected shock waves. These high-temperature measurements were fit with previous low-temperature data, and the following rate expression (0.6-2.6 atm), applicable over the temperature range 400-1050 K, was obtained: k₃ (1/s) = 8.13 × 10⁻¹² (T)(7.83) exp(-14598 K/T).

  14. Recent Astrophysical Studies with Exotic Beams at ORNL

    Energy Technology Data Exchange (ETDEWEB)

    Bardayan, Daniel W [ORNL

    2006-02-01

    The availability of exotic beams has produced great opportunities for advances in our understanding of the nucleosynthesis occurring in stellar burning and stellar explosions such as novae, X-ray bursts, and supernovae. In these extreme environments, synthesized radioactive nuclei can undergo subsequent nuclear processing before they decay, and thus to understand these events, we must understand reaction rates involving radioactive nuclei. At the ORNL Holi led Radioactive Ion Beam Facility (HRIBF), we have made several recent measurements using proton-rich beams such as 18F and 7Be and neutron-rich beams such as 82Ge and 84Se that help clarify the structure of astrophysically-important nuclei. We are also poised to begin studies with doubly-magic 132Sn. The experimental methods and results are discussed.

  15. Rate constant for the reaction C2H5 + HBr → C2H6 + Br.

    Science.gov (United States)

    Golden, David M; Peng, Jingping; Goumri, A; Yuan, J; Marshall, Paul

    2012-06-21

    RRKM theory has been employed to analyze the kinetics of the title reaction, in particular, the once-controversial negative activation energy. Stationary points along the reaction coordinate were characterized with coupled cluster theory combined with basis set extrapolation to the complete basis set limit. A shallow minimum, bound by 9.7 kJ mol(-1) relative to C(2)H(5) + HBr, was located, with a very small energy barrier to dissociation to Br + C(2)H(6). The transition state is tight compared to the adduct. The influence of vibrational anharmonicity on the kinetics and thermochemistry of the title reaction were explored quantitatively. With adjustment of the adduct binding energy by ∼4 kJ mol(-1), the computed rate constants may be brought into agreement with most experimental data in the literature, including new room-temperature results described here. There are indications that at temperatures above those studied experimentally, the activation energy may switch from negative to positive.

  16. Breakdown of the reaction-diffusion master equation with nonelementary rates.

    Science.gov (United States)

    Smith, Stephen; Grima, Ramon

    2016-05-01

    The chemical master equation (CME) is the exact mathematical formulation of chemical reactions occurring in a dilute and well-mixed volume. The reaction-diffusion master equation (RDME) is a stochastic description of reaction-diffusion processes on a spatial lattice, assuming well mixing only on the length scale of the lattice. It is clear that, for the sake of consistency, the solution of the RDME of a chemical system should converge to the solution of the CME of the same system in the limit of fast diffusion: Indeed, this has been tacitly assumed in most literature concerning the RDME. We show that, in the limit of fast diffusion, the RDME indeed converges to a master equation but not necessarily the CME. We introduce a class of propensity functions, such that if the RDME has propensities exclusively of this class, then the RDME converges to the CME of the same system, whereas if the RDME has propensities not in this class, then convergence is not guaranteed. These are revealed to be elementary and nonelementary propensities, respectively. We also show that independent of the type of propensity, the RDME converges to the CME in the simultaneous limit of fast diffusion and large volumes. We illustrate our results with some simple example systems and argue that the RDME cannot generally be an accurate description of systems with nonelementary rates.

  17. Nuclear astrophysics with radioactive ions at FAIR

    Science.gov (United States)

    Reifarth, R.; Altstadt, S.; Göbel, K.; Heftrich, T.; Heil, M.; Koloczek, A.; Langer, C.; Plag, R.; Pohl, M.; Sonnabend, K.; Weigand, M.; Adachi, T.; Aksouh, F.; Al-Khalili, J.; AlGarawi, M.; AlGhamdi, S.; Alkhazov, G.; Alkhomashi, N.; Alvarez-Pol, H.; Alvarez-Rodriguez, R.; Andreev, V.; Andrei, B.; Atar, L.; Aumann, T.; Avdeichikov, V.; Bacri, C.; Bagchi, S.; Barbieri, C.; Beceiro, S.; Beck, C.; Beinrucker, C.; Belier, G.; Bemmerer, D.; Bendel, M.; Benlliure, J.; Benzoni, G.; Berjillos, R.; Bertini, D.; Bertulani, C.; Bishop, S.; Blasi, N.; Bloch, T.; Blumenfeld, Y.; Bonaccorso, A.; Boretzky, K.; Botvina, A.; Boudard, A.; Boutachkov, P.; Boztosun, I.; Bracco, A.; Brambilla, S.; Briz Monago, J.; Caamano, M.; Caesar, C.; Camera, F.; Casarejos, E.; Catford, W.; Cederkall, J.; Cederwall, B.; Chartier, M.; Chatillon, A.; Cherciu, M.; Chulkov, L.; Coleman-Smith, P.; Cortina-Gil, D.; Crespi, F.; Crespo, R.; Cresswell, J.; Csatlós, M.; Déchery, F.; Davids, B.; Davinson, T.; Derya, V.; Detistov, P.; Diaz Fernandez, P.; DiJulio, D.; Dmitry, S.; Doré, D.; Dueñas, J.; Dupont, E.; Egelhof, P.; Egorova, I.; Elekes, Z.; Enders, J.; Endres, J.; Ershov, S.; Ershova, O.; Fernandez-Dominguez, B.; Fetisov, A.; Fiori, E.; Fomichev, A.; Fonseca, M.; Fraile, L.; Freer, M.; Friese, J.; Borge, M. G.; Galaviz Redondo, D.; Gannon, S.; Garg, U.; Gasparic, I.; Gasques, L.; Gastineau, B.; Geissel, H.; Gernhäuser, R.; Ghosh, T.; Gilbert, M.; Glorius, J.; Golubev, P.; Gorshkov, A.; Gourishetty, A.; Grigorenko, L.; Gulyas, J.; Haiduc, M.; Hammache, F.; Harakeh, M.; Hass, M.; Heine, M.; Hennig, A.; Henriques, A.; Herzberg, R.; Holl, M.; Ignatov, A.; Ignatyuk, A.; Ilieva, S.; Ivanov, M.; Iwasa, N.; Jakobsson, B.; Johansson, H.; Jonson, B.; Joshi, P.; Junghans, A.; Jurado, B.; Körner, G.; Kalantar, N.; Kanungo, R.; Kelic-Heil, A.; Kezzar, K.; Khan, E.; Khanzadeev, A.; Kiselev, O.; Kogimtzis, M.; Körper, D.; Kräckmann, S.; Kröll, T.; Krücken, R.; Krasznahorkay, A.; Kratz, J.; Kresan, D.; Krings, T.; Krumbholz, A.; Krupko, S.; Kulessa, R.; Kumar, S.; Kurz, N.; Kuzmin, E.; Labiche, M.; Langanke, K.; Lazarus, I.; Le Bleis, T.; Lederer, C.; Lemasson, A.; Lemmon, R.; Liberati, V.; Litvinov, Y.; Löher, B.; Lopez Herraiz, J.; Münzenberg, G.; Machado, J.; Maev, E.; Mahata, K.; Mancusi, D.; Marganiec, J.; Martinez Perez, M.; Marusov, V.; Mengoni, D.; Million, B.; Morcelle, V.; Moreno, O.; Movsesyan, A.; Nacher, E.; Najafi, M.; Nakamura, T.; Naqvi, F.; Nikolski, E.; Nilsson, T.; Nociforo, C.; Nolan, P.; Novatsky, B.; Nyman, G.; Ornelas, A.; Palit, R.; Pandit, S.; Panin, V.; Paradela, C.; Parkar, V.; Paschalis, S.; Pawłowski, P.; Perea, A.; Pereira, J.; Petrache, C.; Petri, M.; Pickstone, S.; Pietralla, N.; Pietri, S.; Pivovarov, Y.; Potlog, P.; Prokofiev, A.; Rastrepina, G.; Rauscher, T.; Ribeiro, G.; Ricciardi, M.; Richter, A.; Rigollet, C.; Riisager, K.; Rios, A.; Ritter, C.; Rodriguez Frutos, T.; Rodriguez Vignote, J.; Röder, M.; Romig, C.; Rossi, D.; Roussel-Chomaz, P.; Rout, P.; Roy, S.; Söderström, P.; Saha Sarkar, M.; Sakuta, S.; Salsac, M.; Sampson, J.; Sanchez, J.; Rio Saez, del; Sanchez Rosado, J.; Sanjari, S.; Sarriguren, P.; Sauerwein, A.; Savran, D.; Scheidenberger, C.; Scheit, H.; Schmidt, S.; Schmitt, C.; Schnorrenberger, L.; Schrock, P.; Schwengner, R.; Seddon, D.; Sherrill, B.; Shrivastava, A.; Sidorchuk, S.; Silva, J.; Simon, H.; Simpson, E.; Singh, P.; Slobodan, D.; Sohler, D.; Spieker, M.; Stach, D.; Stan, E.; Stanoiu, M.; Stepantsov, S.; Stevenson, P.; Strieder, F.; Stuhl, L.; Suda, T.; Sümmerer, K.; Streicher, B.; Taieb, J.; Takechi, M.; Tanihata, I.; Taylor, J.; Tengblad, O.; Ter-Akopian, G.; Terashima, S.; Teubig, P.; Thies, R.; Thoennessen, M.; Thomas, T.; Thornhill, J.; Thungstrom, G.; Timar, J.; Togano, Y.; Tomohiro, U.; Tornyi, T.; Tostevin, J.; Townsley, C.; Trautmann, W.; Trivedi, T.; Typel, S.; Uberseder, E.; Udias, J.; Uesaka, T.; Uvarov, L.; Vajta, Z.; Velho, P.; Vikhrov, V.; Volknandt, M.; Volkov, V.; von Neumann-Cosel, P.; von Schmid, M.; Wagner, A.; Wamers, F.; Weick, H.; Wells, D.; Westerberg, L.; Wieland, O.; Wiescher, M.; Wimmer, C.; Wimmer, K.; Winfield, J. S.; Winkel, M.; Woods, P.; Wyss, R.; Yakorev, D.; Yavor, M.; Zamora Cardona, J.; Zartova, I.; Zerguerras, T.; Zgura, M.; Zhdanov, A.; Zhukov, M.; Zieblinski, M.; Zilges, A.; Zuber, K.

    2016-01-01

    The nucleosynthesis of elements beyond iron is dominated by neutron captures in the s and r processes. However, 32 stable, proton-rich isotopes cannot be formed during those processes, because they are shielded from the s-process flow and r-process, β-decay chains. These nuclei are attributed to the p and rp process. For all those processes, current research in nuclear astrophysics addresses the need for more precise reaction data involving radioactive isotopes. Depending on the particular reaction, direct or inverse kinematics, forward or time-reversed direction are investigated to determine or at least to constrain the desired reaction cross sections. The Facility for Antiproton and Ion Research (FAIR) will offer unique, unprecedented opportunities to investigate many of the important reactions. The high yield of radioactive isotopes, even far away from the valley of stability, allows the investigation of isotopes involved in processes as exotic as the r or rp processes.

  18. Effect of interfacial reaction rate on the morphogenesis of nanostructured coatings in a simulated electrodeposition process.

    Science.gov (United States)

    Magan, Rahul V; Sureshkumar, Radhakrishna

    2005-07-01

    Brownian dynamics simulations (BDSs) are performed to investigate the influence of interfacial electrochemical reaction rate on the evolution of coating morphology on circular fibres. The boundary condition for the fluid phase concentration, representing the balance between the rates of interfacial reaction and transport of ions by bulk diffusion, is incorporated into the BDS by using a reaction probability, P(s). Different modes of growth, ranging from diffusion limited ([Formula: see text]) to reaction controlled [Formula: see text], are studied. It is found that, consistent with experimental observations, two distinct morphological regimes exist, with a dense and uniform structure for [Formula: see text] (reaction limited deposition (RLD)) and an open and porous one as [Formula: see text] (diffusion limited deposition (DLD)). An analysis of the fractal dimension indicates that this morphological transition occurs at P(s)≈0.3. Long-time power-law scalings for the evolution of thickness [Formula: see text] and roughness (ξ) of the coating exist, i.e. [Formula: see text] with 0.86≤α≤0.91 and 0.56≤β≤0.93 for 0.01≤P(s)≤1. These values are different from those reported for sequential, pseudo-time lattice simulations on planar surfaces, signifying the importance of multiparticle dynamics and surface curvature. The internal structure and porosity of the coating are characterized quantitatively by the radial density profile, pair correlation function, two-point probability function, void distribution function and pore area distribution. For RLD the radial density, ρ(n), remains nearly constant, while for DLD ρ(n) follows a power law, [Formula: see text]. The coating exhibits short ranged order in the RLD regime while a long range order is created by DLD. The void distribution function becomes broader with increasing P(s), indicating that in the RLD regime the coating consists of small and spherical pores, while in the DLD regime large and elongated

  19. Running quietly reduces ground reaction force and vertical loading rate and alters foot strike technique.

    Science.gov (United States)

    Phan, Xuan; Grisbrook, Tiffany L; Wernli, Kevin; Stearne, Sarah M; Davey, Paul; Ng, Leo

    2017-08-01

    This study aimed to determine if a quantifiable relationship exists between the peak sound amplitude and peak vertical ground reaction force (vGRF) and vertical loading rate during running. It also investigated whether differences in peak sound amplitude, contact time, lower limb kinematics, kinetics and foot strike technique existed when participants were verbally instructed to run quietly compared to their normal running. A total of 26 males completed running trials for two sound conditions: normal running and quiet running. Simple linear regressions revealed no significant relationships between impact sound and peak vGRF in the normal and quiet conditions and vertical loading rate in the normal condition. t-Tests revealed significant within-subject decreases in peak sound, peak vGRF and vertical loading rate during the quiet compared to the normal running condition. During the normal running condition, 15.4% of participants utilised a non-rearfoot strike technique compared to 76.9% in the quiet condition, which was corroborated by an increased ankle plantarflexion angle at initial contact. This study demonstrated that quieter impact sound is not directly associated with a lower peak vGRF or vertical loading rate. However, given the instructions to run quietly, participants effectively reduced peak impact sound, peak vGRF and vertical loading rate.

  20. Elementary reaction rate measurements at high temperatures by tunable-laser flash-absorption

    Energy Technology Data Exchange (ETDEWEB)

    Hessler, J.P. [Argonne National Laboratory, IL (United States)

    1993-12-01

    The major objective of this program is to measure thermal rate coefficients and branching ratios of elementary reactions. To perform these measurements, the authors constructed an ultrahigh-purity shock tube to generate temperatures between 1000 and 5500 K. The tunable-laser flash-absorption technique is used to measure the rate of change of the concentration of species which absorb below 50,000 cm{sup {minus}1} e.g.: OH, CH, and CH{sub 3}. This technique is being extended into the vacuum-ultraviolet spectral region where one can measure atomic species e.g.: H, D, C, O, and N; and diatomic species e.g.: O{sub 2}, CO, and OH.

  1. Atmospheric fate of hydrofluoroethanes and hydrofluorochloroethanes: 1. Rate coefficients for reactions with OH

    Energy Technology Data Exchange (ETDEWEB)

    Gierczak, T.; Talukdar, R.; Lovejoy, E.R.; Ravishankara, A.R. (National Oceanic and Atmospheric Administration, Boulder, CO (USA) Univ. of Colorado, Boulder (USA)); Vaghjiani, G.L. (Univ. of Dayton Research Inst., Edwards AFB, CA (USA))

    1991-03-20

    The rate coefficients for the reactions of OH with five halocarbons (CF{sub 3}CH{sub 2} (HFC 134a), CF{sub 3}CHClF (HCFC 124), CF{sub 3}CHCl{sub 2} (HCFC 123), CH{sub 3}CHF{sub 2} (HFC 152a), and CH{sub 3}CF{sub 2}Cl (HCFC 142b)), which are proposed as alternatives to chlorofluoromethanes, have been measured. A pulsed pholtolysis system and a discharge flow apparatus were used to measure the rate coefficients between approximately 210 and 425 K. Use of the complementary techniques enabled identification of systematic errors and minimization of these errors. The obtained values are compared with values previously measured by other groups. This data base is used in the subsequent paper to calculate the atmospheric lifetimes of the five compounds.

  2. Rate constant and possible pressure dependence of the reaction OH + HO2

    Science.gov (United States)

    Demore, W. B.

    1982-01-01

    The technique of laser-induced fluorescence is used to measure steady-state OH concentrations in the photolysis of water vapor at 184.9 nm and 298 K, with O2 added in trace amounts. He or Ar is present at total pressures in the range 75-730 torr. The results are used in deriving the rate-constant ratio of k1 to k5 to the 1/2 power, where k1 and k5 are the rate constants for the reactions OH + HO2 = H2O + O2 and HO2 + HO2 = O2, respectively. When available values of k5 are used, the results give k1 = (1.2 + or - 0.4) x 10 to the -10 cu cm/s at 1-atm pressure, with evidence of a decline of k1 at lower pressures. No water-vapor effect on k1 is observed.

  3. The Effects of Mixing, Reaction Rates, and Stoichiometry on Yield for Mixing Sensitive Reactions—Part II: Design Protocols

    Directory of Open Access Journals (Sweden)

    Syed Imran A. Shah

    2012-01-01

    Full Text Available Competitive-consecutive and competitive-parallel reactions are both mixing sensitive reactions where the yield of desired product depends on how fast the reactants are brought together. Recent experimental results have suggested that the magnitude of the mixing effect may depend strongly on the stoichiometry of the reactions. To investigate this, a 1D, dimensionless, reaction-diffusion model was developed at the micromixing scale, yielding a single general Damköhler number. Dimensionless reaction rate ratios were derived for both reaction schemes. A detailed investigation of the effects of initial mixing condition (striation thickness, dimensionless reaction rate ratio, and reaction stoichiometry on the yield of desired product showed that the stoichiometry has a considerable effect on yield. All three variables were found to interact strongly. Model results for 12 stoichiometries are used to determine the mixing scale and relative rate ratio needed to achieve a specified yield for each reaction scheme. The results show that all three variables need to be considered when specifying reactors for mixing sensitive reactions.

  4. Constraining the Rate of Water-Releasing Metamorphic Reactions in Subduction Zones

    Science.gov (United States)

    Mehl, L. Y.; Barkman, J. E.; Baxter, E. F.

    2006-12-01

    Metamorphic reactions in subduction zones have implications for the timing and depth over which water is released from subducting lithologies. Water release is related to the densification of the slab, the fluxing of arc magmatism, and seismogenesis. Garnet-forming reactions frequently involve the release of water. In order to quantify the rate at which water is produced during the P-T-t interval represented by garnet growth, we seek to constrain the rate and duration of garnet formation. Garnets in blueschists were collected from Sifnos, Greece. This island is in an accretionary wedge setting where the Apulian microplate subducted beneath the Eurasia plate from late Cretaceous to Eocene times. Peak metamorphic conditions were certainly less than 600 C and 2.0 GPa [1]. Blueschists from this subduction zone are preserved in the northern part of Sifnos; we collected most of our samples from Vroulidia Bay. This locality was chosen because large garnets (5-10mm) are preserved in many lithologies. Also, the peak temperatures determined by previous workers indicates that the garnet has remained closed to diffusive re-equilibration of Nd permitting the use of Sm/Nd geochronology to constrain prograde reaction history. Samples taken from Vroulidia Bay are fresh, with compositions that likely include mafic oceanic protoliths. Common assemblages include glaucophane, epidote, garnet, zoisite, quartz, phengite, partially replaced titanite, and rutile, as well as patches of carbonate and rare chlorite. The garnets sampled are dominantly almandine but also include a grossular component. Possible garnet-forming reactions in the Sifnos rocks may include: Chlorite + quartz = Almandine + H2O where the consumption of Fe-rich chlorite forms the almandine and releases water. The break down of Ca-rich clinozoisite, lawsonite, and/or titanite could contribute to the grossular component. Using the Sm/Nd isochron method, microsampled cores and rims of garnets may be directly dated. The

  5. STEEP4 code for computation of specific thermonuclear reaction rates from pointwise cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Harris, D.R.; Dei, D.E.; Husseiny, A.A.; Sabri, Z.A.; Hale, G.M.

    1976-05-01

    A code module, STEEP4, is developed to calculate the fusion reaction rates in terms of the specific reactivity (sigma v) which is the product of cross section and relative velocity averaged over the actual ion distributions of the interacting particles in the plasma. The module is structured in a way suitable for incorporation in thermonuclear burn codes to provide rapid and yet relatively accurate on-line computation of (sigma v) as a function of plasma parameters. Ion distributions are modified to include slowing-down contributions which are characterized in terms of plasma parameters. Rapid and accurate algorithms are used for integrating (sigma v) from cross sections and spectra. The main program solves for (sigma v) by the method of steepest descent. However, options are provided to use Gauss-Hermite and dense trapezoidal quadrature integration techniques. Options are also provided for rapid calculation of screening effects on specific reaction rates. Although such effects are not significant in cases of plasmas of laboratory interest, the options are included to increase the range of applicability of the code. Gamow penetration form, log-log interpolation, and cubic interpolation routines are included to provide the interpolated values of cross sections.

  6. Kinetic sonication effects in aqueous acetonitrile solutions. Reaction rate levelling by ultrasound.

    Science.gov (United States)

    Piiskop, Sander; Salmar, Siim; Tuulmets, Ants; Kuznetsov, Aleksei; Järv, Jaak

    2013-11-01

    The kinetics of the pH-independent hydrolysis of 4-methoxyphenyl dichloroacetate were investigated with and without ultrasonic irradiation in acetonitrile-water binary mixtures containing 0.008 to 35 wt.% of acetonitrile and the kinetic sonication effects (kson/knon) were calculated. Molecular dynamics (MD) simulations of the structure of the solutions were performed with ethyl acetate as the model ester. The ester is preferentially solvated by acetonitrile. The excess of acetonitrile over water in the solvation shell grows fast with an increase in the co-solvent content in the bulk solution. In parallel, the formation of a second solvation shell rich in acetonitrile takes place. Significant kinetic sonication effects for the hydrolysis were explained with facile destruction of the diffuse second solvation shell followed by a rearrangement of the remaining solvent layer under sonication. The rate levelling effect of ultrasound was discussed. In an aqueous-organic binary solvent, independent of the solvent composition, the ultrasonic irradiation evokes changes in the reaction medium which result in an almost identical solvation state of the reagent thus leading to the reaction rate levelling. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.

    Science.gov (United States)

    Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

    2017-09-07

    A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.

  8. Radiation processes in astrophysics

    CERN Document Server

    Tucker, Wallace H

    1975-01-01

    The purpose of this book is twofold: to provide a brief, simple introduction to the theory of radiation and its application in astrophysics and to serve as a reference manual for researchers. The first part of the book consists of a discussion of the basic formulas and concepts that underlie the classical and quantum descriptions of radiation processes. The rest of the book is concerned with applications. The spirit of the discussion is to present simple derivations that will provide some insight into the basic physics involved and then to state the exact results in a form useful for applications. The reader is referred to the original literature and to reviews for rigorous derivations.The wide range of topics covered is illustrated by the following table of contents: Basic Formulas for Classical Radiation Processes; Basic Formulas for Quantum Radiation Processes; Cyclotron and Synchrotron Radiation; Electron Scattering; Bremsstrahlung and Collision Losses; Radiative Recombination; The Photoelectric Effect; a...

  9. Numerical relativity beyond astrophysics

    Science.gov (United States)

    Garfinkle, David

    2017-01-01

    Though the main applications of computer simulations in relativity are to astrophysical systems such as black holes and neutron stars, nonetheless there are important applications of numerical methods to the investigation of general relativity as a fundamental theory of the nature of space and time. This paper gives an overview of some of these applications. In particular we cover (i) investigations of the properties of spacetime singularities such as those that occur in the interior of black holes and in big bang cosmology. (ii) investigations of critical behavior at the threshold of black hole formation in gravitational collapse. (iii) investigations inspired by string theory, in particular analogs of black holes in more than 4 spacetime dimensions and gravitational collapse in spacetimes with a negative cosmological constant.

  10. Black-hole astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Bender, P. [Univ. of Colorado, Boulder, CO (United States); Bloom, E. [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Cominsky, L. [Sonoma State Univ., Rohnert Park, CA (United States). Dept. of Physics and Astronomy] [and others

    1995-07-01

    Black-hole astrophysics is not just the investigation of yet another, even if extremely remarkable type of celestial body, but a test of the correctness of the understanding of the very properties of space and time in very strong gravitational fields. Physicists` excitement at this new prospect for testing theories of fundamental processes is matched by that of astronomers at the possibility to discover and study a new and dramatically different kind of astronomical object. Here the authors review the currently known ways that black holes can be identified by their effects on their neighborhood--since, of course, the hole itself does not yield any direct evidence of its existence or information about its properties. The two most important empirical considerations are determination of masses, or lower limits thereof, of unseen companions in binary star systems, and measurement of luminosity fluctuations on very short time scales.

  11. Numerical relativity beyond astrophysics.

    Science.gov (United States)

    Garfinkle, David

    2017-01-01

    Though the main applications of computer simulations in relativity are to astrophysical systems such as black holes and neutron stars, nonetheless there are important applications of numerical methods to the investigation of general relativity as a fundamental theory of the nature of space and time. This paper gives an overview of some of these applications. In particular we cover (i) investigations of the properties of spacetime singularities such as those that occur in the interior of black holes and in big bang cosmology. (ii) investigations of critical behavior at the threshold of black hole formation in gravitational collapse. (iii) investigations inspired by string theory, in particular analogs of black holes in more than 4 spacetime dimensions and gravitational collapse in spacetimes with a negative cosmological constant.

  12. High energy astrophysical techniques

    CERN Document Server

    Poggiani, Rosa

    2017-01-01

    This textbook presents ultraviolet and X-ray astronomy, gamma-ray astronomy, cosmic ray astronomy, neutrino astronomy, and gravitational wave astronomy as distinct research areas, focusing on the astrophysics targets and the requirements with respect to instrumentation and observation methods. The purpose of the book is to bridge the gap between the reference books and the specialized literature. For each type of astronomy, the discussion proceeds from the orders of magnitude for observable quantities. The physical principles of photon and particle detectors are then addressed, and the specific telescopes and combinations of detectors, presented. Finally the instruments and their limits are discussed with a view to assisting readers in the planning and execution of observations. Astronomical observations with high-energy photons and particles represent the newest additions to multimessenger astronomy and this book will be of value to all with an interest in the field.

  13. Exotic nuclei and astrophysics

    Directory of Open Access Journals (Sweden)

    Penionzhkevich Yu.

    2012-12-01

    Full Text Available In recent years, nuclear physics investigations of the laws of the microscopic world contributed significantly to extension of our knowledge of phenomena occurring in the macroscopic world (Universe and made a formidable contribution to the development of astrophysical and cosmological theories. First of all, this concerns the expanding universe model, the evolution of stars, and the abundances of elements, as well as the properties of various stars and cosmic objects, including “cold” and neutron stars, black holes, and pulsars. Without claiming to give a full account of all cosmological problems, we will dwell upon those of them that, in my opinion, have much in common with nuclear-matter properties manifesting themselves in nuclear interactions.

  14. Astrophysics Faces the Millennium

    Science.gov (United States)

    Trimble, Virginia

    2001-03-01

    The Medieval synthesis of Aristotelian philosophy and church doctrine, due largely to Thomas Aquinas, insisted that the universe outside the earth's atmosphere must be immutable, single-centered, fully inventoried, immaculate or perfect, including perfectly spherical, and much else that sounds strange to modern ears. The beginnings of modern astronomy can be largely described as the overthrow of these various concepts by a combination of new technologies and new ways of thinking, and many current questions in astrophysics can be directly tied to developments of those same concepts. Indeed they probably all can be, but not over time, ending with questions like: Do other stars have spots? What does it mean when quasar jets look like they are moving faster than the speed of light? Is there anything special about our star, our galaxy, our planet, or our universe? How did these all form, and what is their long-term fate?

  15. Theoretical Particle Astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Kamionkowski, Marc [Johns Hopkins Univ., Baltimore, MD (United States)

    2013-08-07

    Abstract: Theoretical Particle Astrophysics. The research carried out under this grant encompassed work on the early Universe, dark matter, and dark energy. We developed CMB probes for primordial baryon inhomogeneities, primordial non-Gaussianity, cosmic birefringence, gravitational lensing by density perturbations and gravitational waves, and departures from statistical isotropy. We studied the detectability of wiggles in the inflation potential in string-inspired inflation models. We studied novel dark-matter candidates and their phenomenology. This work helped advance the DoE's Cosmic Frontier (and also Energy and Intensity Frontiers) by finding synergies between a variety of different experimental efforts, by developing new searches, science targets, and analyses for existing/forthcoming experiments, and by generating ideas for new next-generation experiments.

  16. Reaction Rate Benchmark Experiments with Miniature Fission Chambers at the Slovenian TRIGA Mark II Reactor

    Science.gov (United States)

    Štancar, Žiga; Kaiba, Tanja; Snoj, Luka; Barbot, Loïc; Destouches, Christophe; Fourmentel, Damien; Villard, Jean-François AD(; )

    2018-01-01

    A series of fission rate profile measurements with miniature fission chambers, developed by the Commisariat á l'énergie atomique et auxénergies alternatives, were performed at the Jožef Stefan Institute's TRIGA research reactor. Two types of fission chambers with different fissionable coating (235U and 238U) were used to perform axial fission rate profile measurements at various radial positions and several control rod configurations. The experimental campaign was supported by an extensive set of computations, based on a validated Monte Carlo computational model of the TRIGA reactor. The computing effort included neutron transport calculations to support the planning and design of the experiments as well as calculations to aid the evaluation of experimental and computational uncertainties and major biases. The evaluation of uncertainties was performed by employing various types of sensitivity analyses such as experimental parameter perturbation and core reaction rate gradient calculations. It has been found that the experimental uncertainty of the measurements is sufficiently low, i.e. the total relative fission rate uncertainty being approximately 5 %, in order for the experiments to serve as benchmark experiments for validation of fission rate profiles. The effect of the neutron flux redistribution due to the control rod movement was studied by performing measurements and calculations of fission rates and fission chamber responses in different axial and radial positions at different control rod configurations. It was confirmed that the control rod movement affects the position of the maximum in the axial fission rate distribution, as well as the height of the local maxima. The optimal detector position, in which the redistributions would have minimum effect on its signal, was determined.

  17. Nuclear astrophysics and the Daresbury Recoil Separator at the Holifield Radioactive Ion Beam Facility

    Energy Technology Data Exchange (ETDEWEB)

    Smith, M.S.

    1997-12-01

    The Daresbury Recoil Separator (DRS) has been installed for nuclear astrophysics research at Oak Ridge National Laboratory`s Holifield Radioactive Ion Beam Facility. It will be used for direct measurements of capture reactions on radioactive ions which occur in stellar explosions such as novae, supernovae and X-ray bursts. These measurements will be made in inverse kinematics with radioactive heavy ion beams incident on hydrogen and helium targets, and the DRS will separate the capture reaction recoils from the intense flux of beam particles. Details of the new DRS experimental equipment and preliminary results from the first commissioning experiments with stable beams are described, along with the plans for the first measurements with radioactive beams. Other astrophysics research efforts at ORNL--in theoretical astrophysics, nuclear astrophysics data evaluation, heavy element nucleosynthesis, theoretical atomic astrophysics, and atomic astrophysics data--are also briefly described.

  18. alpha-nucleus optical potential measurements for the astrophysical p-process

    CERN Document Server

    Fülöp, Z; Somorjai, E; Máté, Z; Zolnai, L; Galaviz, D; Babilon, M; Hillier, R; Mohr, P J; Zilges, A

    2003-01-01

    The heavy, proton-rich nuclei (p-nuclei) are produced by the so called astrophysical p-process during the explosive nucleosynthesis of massive stars. The (gamma,alpha) reaction rates show a strong dependence on the chosen alpha-nucleus potential, which makes them of special interest. Using this technique, the alpha-nucleus potentials of two proton rich nuclei ( sup 1 sup 4 sup 4 Sm and sup 9 sup 2 Mo) have been determined in the ATOMKI in the recent years [1,2]. These potentials have been used to calculate the (alpha,gamma) reaction cross sections, and their inverse (gamma,alpha) reaction rates can be calculated using detailed balance. (R.P.)

  19. Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2Reaction.

    Science.gov (United States)

    Hickson, Kevin M; Suleimanov, Yury V

    2017-03-09

    In the present joint experimental and theoretical study, we report thermal rate constants for the O( 1 D) + H 2 reaction within the 50-300 K temperature range. Experimental kinetics measurements were performed using a continuous supersonic flow reactor coupled with pulsed laser photolysis for O( 1 D) production and pulsed laser-induced fluorescence in the vacuum ultraviolet wavelength range (VUV LIF) for O( 1 D) detection. Theoretical rate constants were obtained using the ring polymer molecular dynamics (RPMD) approach over the two lowest potential energy surfaces 1 1 A' and 1 1 A″, which possess barrierless and thermally activated energy profiles, respectively. Both the experimental and theoretical rate constants exhibit a weak temperature dependence. The theoretical results show the dominant role of the 1 1 A' ground state and that contribution of the 1 1 A″ excited state to the total thermal rate decreases dramatically at lower temperature. Agreement between the experimental and theoretical results is good, and the discrepancy does not exceed 25%. It is argued that these differences are likely to be due to nonadiabatic couplings between the 1 1 A' and 2 1 A' surfaces.

  20. Effect of ammonia on methane production pathways and reaction rates in acetate-fed biogas processes.

    Science.gov (United States)

    Hao, L P; Mazéas, L; Lü, F; Grossin-Debattista, J; He, P J; Bouchez, T

    2017-04-01

    In order to understand the correlation between ammonia and methanogenesis metabolism, methane production pathways and their specific rates were studied at total ammonium nitrogen (TAN) concentrations of 0.14-9 g/L in three methanogenic sludges fed with acetate, at both mesophilic and thermophilic conditions. Results showed that high levels of TAN had significant inhibition on methanogenesis; this could, however, be recovered via syntrophic acetate oxidation (SAO) coupled with Hydrogenotrophic Methanogenesis (HM) performed by acetate oxidizing syntrophs or through Acetoclastic Methanogenesis (AM) catalyzed by Methanosarcinaceae, after a long lag phase >50 d. Free ammonia (NH 3 ) was the active component for this inhibition, of which 200 mg/L is suggested as the threshold for the pathway shift from AM to SAO-HM. Methane production rate via SAO-HM at TAN of 7-9 g/L was about 5-9-fold lower than that of AM at TAN of 0.14 g/L, which was also lower than the rate of AM pathway recovered at TAN of 7 g/L in the incubations with a French mesophilic inoculum. Thermophilic condition favored the establishment of the SAO-catalyzing microbial community, as indicated by the higher reaction rate and shorter lag phase. The operational strategy is thus suggested to be adjusted when NH 3 exceeds 200 mg/L.

  1. Benchmark reaction rates, the stability of biological molecules in water, and the evolution of catalytic power in enzymes.

    Science.gov (United States)

    Wolfenden, Richard

    2011-01-01

    The rates of enzyme reactions fall within a relatively narrow range. To estimate the rate enhancements produced by enzymes, and their expected affinities for transition state analog inhibitors, it is necessary to measure the rates of the corresponding reactions in water in the absence of a catalyst. This review describes the spontaneous cleavages of C-C, C-H, C-N, C-O, P-O, and S-O bonds in biological molecules, as well as the uncatalyzed reactions that correspond to phosphoryl transfer reactions catalyzed by kinases and to peptidyl transfer in the ribosome. The rates of these reactions, some with half-lives in excess of one million years, span an overall range of 10¹⁹-fold. Moreover, the slowest reactions tend to be most sensitive to temperature, with rates that increase as much as 10⁷-fold when the temperature is raised from 25° to 100°C. That tendency collapses, by many orders of magnitude, the time that would have been required for chemical evolution on a warm earth. If the catalytic effect of primitive enzymes, like that of modern enzymes and many nonenzymatic catalysts, were mainly to reduce a reaction's enthalpy of activation, then the resulting rate enhancement would have increased automatically as the surroundings cooled. By reducing the time required for early chemical evolution in a warm environment, these findings counter the view that not enough time has passed for terrestrial life to have evolved to its present level of complexity.

  2. Study of the Reaction Rate of Gold Nanotube Synthesis from Sacrificial Silver Nanorods through the Galvanic Replacement Method

    OpenAIRE

    Sunil Kwon; Hyunbae Dong; Sang-Yup Lee

    2010-01-01

    An investigation was carried out about the gold nanotube synthesis via a galvanic replacement reaction. The progress of the gold nanotube synthesis was investigated using electron microscopy and UV-Vis spectroscopy. In addition, the reaction rates of gold nanotube formation in the early stage of the reaction were studied. The chlorine ion concentration linearly increased with the gold precursor concentration but deviated from the stoichiometric amounts. This deviation was probably due to AgCl...

  3. Multiscale Modeling of Astrophysical Jets

    Directory of Open Access Journals (Sweden)

    James H. Beall

    2014-12-01

    Full Text Available We are developing the capability for a multi-scale code to model the energy deposition rate and momentum transfer rate of an astrophysical jet which generates strong plasma turbulence in its interaction with the ambient medium through which it propagates. We start with a highly parallelized version of the VH-1 Hydrodynamics Code (Coella and Wood 1984, and Saxton et al., 2005. We are also considering the PLUTO code (Mignone et al. 2007 to model the jet in the magnetohydrodynamic (MHD and relativistic, magnetohydrodynamic (RMHD regimes. Particle-in-Cell approaches are also being used to benchmark a wave-population models of the two-stream instability and associated plasma processes in order to determine energy deposition and momentum transfer rates for these modes of jet-ambient medium interactions. We show some elements of the modeling of these jets in this paper, including energy loss and heating via plasma processes, and large scale hydrodynamic and relativistic hydrodynamic simulations. A preliminary simulation of a jet from the galactic center region is used to lend credence to the jet as the source of the so-called the Fermi Bubble (see, e.g., Su, M. & Finkbeiner, D. P., 2012*It is with great sorrow that we acknowledge the loss of our colleague and friend of more than thirty years, Dr. John Ural Guillory, to his battle with cancer.

  4. High-precision (p,t) reaction to determine Al-25(p,gamma)Si-26 reaction rates

    NARCIS (Netherlands)

    Matic, A.; van den Berg, A. M.; Harakeh, M. N.; Wörtche, H. J.; Berg, G. P. A.; Couder, M.; Goerres, J.; LeBlanc, P.; O'Brien, S.; Wiescher, M.; Fujita, K.; Hatanaka, K.; Sakemi, Y.; Shimizu, Y.; Tameshige, Y.; Tamii, A.; Yosoi, M.; Adachi, T.; Fujita, Y.; Shimbara, Y.; Fujita, H.; Wakasa, T.; Brown, B. A.; Schatz, H.

    2010-01-01

    Since the identification of ongoing Al-26 production in the universe, the reaction sequence Mg-24(p,gamma)Al-25(beta(+)nu)Mg-25(p,gamma)Al-26 has been studied intensively. At temperatures where the radiative capture on Al-25 (t(1/2) = 7.2 s) becomes faster than the beta(+) decay, the production of

  5. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

    Science.gov (United States)

    Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

    2017-11-30

    The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

  6. Reaction Coordinate, Free Energy and Rate of Intramolecular Proton Transfer in Human Carbonic Anhydrase II.

    Science.gov (United States)

    Paul, Sanjib; Paul, Tanmoy Kumar; Taraphder, Srabani

    2018-02-21

    The role of structure and dynamics of an enzyme has been investigated at three different stages of its function including the chemical event it catalyzes. A one-pot computational method has been designed for each of these stages based on classical and/or QM-MM molecular dynamics and transition path sampling simulations. For a pair of initial and final states A and B separated by a high free energy barrier, using a two-stage selection process, several collective variables (CVs) are identified that can delineate A and B. However, these CVs are found to exhibit strong cross-coupling over the transition paths. A set of mutually orthogonal order parameters is then derived from these CVs and an optimal reaction coordinate, r determined applying half trajectory likelihood maximization along with a Bayesian information criterion. The transition paths are also used to project the multi-dimensional free energy surface and barrier crossing dynamics along r. The proposed scheme has been applied to the rate determining intramolecular proton transfer reaction of the well known enzyme human carbonic anhydrase II (HCA II). The potential-of-mean force, F(r) in the absence of the chemical step is found to reproduce earlier results on the equilibrium population of two sidechain orientations of the key residue His-64. Estimation of rate constants, k from mean first passage times for the three different stages of catalysis shows that the rate determining step of intramolecular proton transfer occurs with k ≃ 1.0 X 10 6 sec -1 , in close agreement with known experimental results.

  7. The reaction rate for dissociative adsorption of N-2 on stepped Ru(0001): Six-dimensional quantum calculations

    DEFF Research Database (Denmark)

    van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet

    2005-01-01

    Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential...

  8. Pressure-Dependent Rate Rules for Intramolecular H-Migration Reactions of Hydroperoxyalkylperoxy Radicals in Low Temperature.

    Science.gov (United States)

    Yao, Qian; Sun, Xiao-Hui; Li, Ze-Rong; Chen, Fang-Fang; Li, Xiang-Yuan

    2017-04-27

    Intramolecular H-migration reaction of hydroperoxyalkylperoxy radicals (•O2QOOH) is one of the most important reaction families in the low-temperature oxidation of hydrocarbon fuels. This reaction family is first divided into classes depending upon H atom transfer from -OOH bonded carbon or non-OOH bonded carbon, and then the two classes are further divided depending upon the ring size of the transition states and the types of the carbons from which the H atom is transferred. High pressure limit rate rules and pressure-dependent rate rules for each class are derived from the rate constants of a representative set of reactions within each class using electronic structure calculations performed at the CBS-QB3 level of theory. For the intramolecular H-migration reactions of •O2QOOH radicals for abstraction from an -OOH substituted carbon atom (-OOH bonded case), the result shows that it is acceptable to derive the rate rules by taking the average of the rate constants from a representative set of reactions with different sizes of the substitutes. For the abstraction from a non-OOH substituted carbon atom (non-OOH bonded case), rate rules for each class are also derived and it is shown that the difference between the rate constants calculated by CBS-QB3 method and rate constants estimated from the rate rules may be large; therefore, to get more reliable results for the low-temperature combustion modeling of alkanes, it is better to assign each reaction its CBS-QB3 calculated rate constants, instead of assigning the same values for the same reaction class according to rate rules. The intramolecular H-migration reactions of •O2QOOH radicals (a thermally equilibrated system) are pressure-dependent, and the pressure-dependent rate constants of these reactions are calculated by using the Rice-Ramsberger-Kassel-Marcus/master-equation theory at pressures varying from 0.01 to 100 atm. The impact of molecular size on the pressure-dependent rate constants of the

  9. Analysis of regularly perturbed lattices and reaction rate distributions from TIC experiments for X7 lattices

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishna, A., E-mail: anantatmula.ramakrishna@gmail.com [Atomic Energy Regulatory Board, Niyamak Bhavan, Anushaktinagar, Mumbai 400 094 (India); Jagannathan, V. [Light Water Reactors Physics Section, Reactor Physics Design Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Jain, R.P. [IIT Bombay, Mumbai (India)

    2011-07-15

    Highlights: > We conducted analysis of TIC experiments on regularly perturbed lattice experiments using indigenously developed EXCEL, TRIHEX-FA and HEXPIN code system. > Analysis uses diffusion iterative technique (DIT) method which iteratively adjusts the absorber cell cross sections. > For simulation of dry lattice above the critical moderator height a suitable gamma boundary condition has been used. > The calculated fission rate and activation reaction rate distributions are in good agreement with the experiments. - Abstract: Temporary International Collective (TIC) was established in 1972 by an agreement among seven countries, namely, Bulgaria, Czechoslovakia, Germany, Hungary, Poland, Romania and Union of Soviet Socialist Republics. The main objective of TIC was to provide the experimental data for the reactor physics analysis of water cooled and water moderated power reactors (WWER). Extensive experimental work for different core configurations was carried out by TIC countries to investigate the physics behavior of WWER lattices and the results were published in TIC volumes. In this paper, TIC experiments on regularly perturbed cores have been analyzed as part of the validation of indigenous computer codes, EXCEL, TRIHEX-FA and HEXPIN developed at Light Water Reactors Physics Section, B.A.R.C. The few group homogenized parameters of assembly cell or individual lattice cells were obtained by the hexagonal lattice burn-up code EXCEL and the core diffusion calculations were then performed using hexagonal assembly geometric code TRIHEX-FA and the pin-by-pin diffusion code HEXPIN. A transport-diffusion theory correction to the absorber cell cross section by a diffusion iterative technique (DIT) was used to iteratively adjust the absorber cell cross sections such that the transport leakage into the absorber cell is reproduced by diffusion theory. Neutron-nuclear multi-group cross-section libraries in WIMS/D format in 69/172 energy groups have been released by IAEA

  10. What does Astrophysics want to know about (Astrophysical) Reconnection?

    Science.gov (United States)

    Rosner, R.

    2005-12-01

    Magnetic reconnection is commonly invoked as a plasma energization and particle acceleration process in astrophysics, but the levels of detail regarding the underlying physics that are required are generally far demanding than what is typically encountered in laboratory or space plasma physics. Naively, one would therefore expect it to be far easier to answer questions regarding reconnection in the astrophysical context as opposed to the laboratory or space plasma physics contexts. My talk will focus on why this naive expectation is not correct, and will discuss the specifics of such astrophysics-motivated questions, as well as some possible answers.

  11. Stress-associated cardiovascular reaction masks heart rate dependence on physical load in mice.

    Science.gov (United States)

    Andreev-Andrievskiy, A A; Popova, A S; Borovik, A S; Dolgov, O N; Tsvirkun, D V; Custaud, M; Vinogradova, O L

    2014-06-10

    When tested on the treadmill mice do not display a graded increase of heart rate (HR), but rather a sharp shift of cardiovascular indices to high levels at the onset of locomotion. We hypothesized that under test conditions cardiovascular reaction to physical load in mice is masked with stress-associated HR increase. To test this hypothesis we monitored mean arterial pressure (MAP) and heart rate in C57BL/6 mice after exposure to stressful stimuli, during spontaneous locomotion in the open-field test, treadmill running or running in a wheel installed in the home cage. Mice were treated with β1-adrenoblocker atenolol (2mg/kg ip, A), cholinolytic ipratropium bromide (2mg/kg ip, I), combination of blockers (A+I), anxiolytic diazepam (5mg/kg ip, D) or saline (control trials, SAL). MAP and HR in mice increased sharply after handling, despite 3weeks of habituation to the procedure. Under stressful conditions of open field test cardiovascular parameters in mice were elevated and did not depend on movement speed. HR values did not differ in I and SAL groups and were reduced with A or A+I. HR was lower at rest in D pretreated mice. In the treadmill test HR increase over speeds of 6, 12 and 18m/min was roughly 1/7-1/10 of HR increase observed after placing the mice on the treadmill. HR could not be increased with cholinolytic (I), but was reduced after sympatholytic (A) or A+I treatment. Anxiolytic (D) reduced heart rate at lower speeds of movement and its overall effect was to unmask the dependency of HR on running speed. During voluntary running in non-stressful conditions of the home cage HR in mice linearly increased with increasing running speeds. We conclude that in test situations cardiovascular reactions in mice are governed predominantly by stress-associated sympathetic activation, rendering efforts to evaluate HR and MAP reactions to workload unreliable. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Mixed quantum classical calculation of proton transfer reaction rates: from deep tunneling to over the barrier regimes.

    Science.gov (United States)

    Xie, Weiwei; Xu, Yang; Zhu, Lili; Shi, Qiang

    2014-05-07

    We present mixed quantum classical calculations of the proton transfer (PT) reaction rates represented by a double well system coupled to a dissipative bath. The rate constants are calculated within the so called nontraditional view of the PT reaction, where the proton motion is quantized and the solvent polarization is used as the reaction coordinate. Quantization of the proton degree of freedom results in a problem of non-adiabatic dynamics. By employing the reactive flux formulation of the rate constant, the initial sampling starts from the transition state defined using the collective reaction coordinate. Dynamics of the collective reaction coordinate is treated classically as over damped diffusive motion, for which the equation of motion can be derived using the path integral, or the mixed quantum classical Liouville equation methods. The calculated mixed quantum classical rate constants agree well with the results from the numerically exact hierarchical equation of motion approach for a broad range of model parameters. Moreover, we are able to obtain contributions from each vibrational state to the total reaction rate, which helps to understand the reaction mechanism from the deep tunneling to over the barrier regimes. The numerical results are also compared with those from existing approximate theories based on calculations of the non-adiabatic transmission coefficients. It is found that the two-surface Landau-Zener formula works well in calculating the transmission coefficients in the deep tunneling regime, where the crossing point between the two lowest vibrational states dominates the total reaction rate. When multiple vibrational levels are involved, including additional crossing points on the free energy surfaces is important to obtain the correct reaction rate using the Landau-Zener formula.

  13. The Cassini Reaction Wheels: Drag and Spin-Rate Trends from an Aging Interplanetary Spacecraft at Saturn

    Science.gov (United States)

    Brown, Todd S.

    2016-01-01

    The purpose of this paper is to provide a summary of the long-term trends of the estimated drag torque and spin-rates of the Cassini reaction wheel assemblies during eleven years of intensive science operations at Saturn..

  14. Revised Production Rates for Na-22 and Mn-54 in Meteorites Using Cross Sections Measured for Neutron-induced Reactions

    Science.gov (United States)

    Sisterson, J. M.; Kim, K. J.; Reedy, R. C.

    2004-01-01

    The interactions of galactic cosmic rays (GCR) with extraterrestrial bodies produce small amounts of radionuclides and stable isotopes. The production rates of many relatively short-lived radionuclides, including 2.6-year Na-22 and 312-day Mn-54, have been measured in several meteorites collected very soon after they fell. Theoretical models used to calculate production rates for comparison with the measured values rely on input data containing good cross section measurements for all relevant reactions. Most GCR particles are protons, but secondary neutrons make most cosmogenic nuclides. Calculated production rates using only cross sections for proton-induced reactions do not agree well with measurements. One possible explanation is that the contribution to the production rate from reactions initiated by secondary neutrons produced in primary GCR interactions should be included explicitly. This, however, is difficult to do because so few of the relevant cross sections for neutron-induced reactions have been measured.

  15. Cytophotometric analysis of reaction rates of succinate and lactate dehydrogenase activity in rat liver, heart muscle and tracheal epithelium

    NARCIS (Netherlands)

    van Noorden, C. J.; Vogels, I. M.

    1989-01-01

    Reaction rates of succinate and lactate dehydrogenase activity in cryostat sections of rat liver, tracheal epithelium and heart muscle were monitored by continuous measurement of formazan formation by cytophotometry at room temperature. Incubation media contained polyvinyl alcohol as tissue

  16. Temperature dependent rate coefficients for the reactions of Criegee biradicals with selected alcohols and sulphides

    Science.gov (United States)

    McGillen, Max; McMahon, Laura; Curchod, Basile; Shallcross, Dudley; Orr-Ewing, Andrew

    2017-04-01

    The reactions of Criegee biradicals have received much attention in recent years, yet few reactive systems have undergone direct experimental measurement, and fewer still have been measured as a function of temperature. In this study, absolute temperature-dependent rate coefficients for the gas-phase reactions of a suite of alcohols and sulphides with both formaldehyde oxide (CH2OO) and acetone oxide ((CH3)2COO) are determined experimentally between 254 and 328 K using cavity ringdown spectroscopy for detecting Criegee biradicals. Major differences in reactivity and temperature dependence are observed both in terms of the functionality (between alcohols and sulphides) and also the degree of alkyl substitution about the Criegee biradical. This diverse behaviour represents a uniquely challenging problem for atmospheric chemistry since the atmosphere contains a large variety of both functionalized compounds and Criegee biradicals, leading to a formidable parameter space which may be impossible to cover experimentally. Notwithstanding, new experimental data such as these are vital for understanding the general behaviour of Criegee biradicals in the atmosphere.

  17. Monte carlo simulations of Yttrium reaction rates in Quinta uranium target

    Directory of Open Access Journals (Sweden)

    Suchopár M.

    2017-01-01

    Full Text Available The international collaboration Energy and Transmutation of Radioactive Waste (E&T RAW performed intensive studies of several simple accelerator-driven system (ADS setups consisting of lead, uranium and graphite which were irradiated by relativistic proton and deuteron beams in the past years at the Joint Institute for Nuclear Research (JINR in Dubna, Russia. The most recent setup called Quinta, consisting of natural uranium target-blanket and lead shielding, was irradiated by deuteron beams in the energy range between 1 and 8 GeV in three accelerator runs at JINR Nuclotron in 2011 and 2012 with yttrium samples among others inserted inside the setup to measure the neutron flux in various places. Suitable activation detectors serve as one of possible tools for monitoring of proton and deuteron beams and for measurements of neutron field distribution in ADS studies. Yttrium is one of such suitable materials for monitoring of high energy neutrons. Various threshold reactions can be observed in yttrium samples. The yields of isotopes produced in the samples were determined using the activation method. Monte Carlo simulations of the reaction rates leading to production of different isotopes were performed in the MCNPX transport code and compared with the experimental results obtained from the yttrium samples.

  18. Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation.

    Science.gov (United States)

    Yang, Sandy; Yamamoto, Takeshi; Miller, William H

    2006-02-28

    The quantum instanton approximation is a type of quantum transition-state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low-order derivatives at time zero. Here we present several path-integral estimators for the latter quantities, which characterize the initial decay profile of the flux correlation function. As with the internal energy or heat-capacity calculation, different estimators yield different variances (and therefore different convergence properties) in a Monte Carlo calculation. Here we obtain a virial (-type) estimator by using a coordinate scaling procedure rather than integration by parts, which allows more computational benefits. We also consider two different methods for treating the flux operator, i.e., local-path and global-path approaches, in which the latter achieves a smaller variance at the cost of using second-order potential derivatives. Numerical tests are performed for a one-dimensional Eckart barrier and a model proton transfer reaction in a polar solvent, which illustrates the reduced variance of the virial estimator over the corresponding thermodynamic estimator.

  19. Smoluchowski rate for diffusion-controlled reactions of molecules with antenna

    Science.gov (United States)

    Vasilyev, Oleg A.; Lizana, Ludvig; Oshanin, Gleb

    2017-06-01

    We study the current J_m(β U_0) of particles to an immobile perfect trap attached to an antenna—a linear array of m partially adsorbing sites with a barrier against desorption U 0 and β being the inverse temperature. Supposing that particles perform standard random walks, in discrete time n, between the nearest-neighbouring sites of an infinite simple cubic lattice, we calculate the current analytically in the limit n \\to ∞ as a function of m and β U0 . We find that for each β U0 , there exists some effective length m * of the antenna, such that J_m(β U_0) is an increasing function of m for m    m *, meaning that only a portion m */m of the antenna (which otherwise can be arbitrarily long) effectively enhances the reaction rate. Our analysis is relevant to such practically important situations as, e.g. reactions with the so-called antenna molecules or protein binding to specific sites on a stretched DNA.

  20. Search for an explanation for neutralization rates of atomic ion-ion reactions

    Science.gov (United States)

    Miller, Thomas M.; Wiens, Justin P.; Shuman, Nicholas S.; Viggiano, Albert A.

    2016-09-01

    We have measured well over a hundred rate coefficients k for cation-anion mutual neutralization reactions at thermal energies. For molecular ions, the k at 300 K tend not to vary more than a factor of two or three, presumably because a great many neutral states cross the incoming Coulombic potential energy curve. Atomic-atomic systems, for which there are few favorable curve crossings between the neutral and Coulombic curves, show variation of at least a factor of 60 in the measured k values at 300 K. For reactions involving the noble-gas cations, we assume that the final state is the lowest excited state of the neutral, plus the ground state of the neutralized anion, because otherwise the crossing distance R is so small that the curve-crossing probability is nil. We plotted measured k values (in cm3/s) vs the distance R (in bohr) at which the neutral and Coulombic curves cross, the found that the data are fairly well fit by a power law for k, 10-4R - 2 . 8 . The question is, is there a physical explanation for the observed dependence on R? We will discuss the data and the expectations of Landau-Zener theory. Supported by Air Force Office of Scientific Research (AFOSR-2303EP).