Thermonuclear reaction rates in a deuterium-tritium plasma

International Nuclear Information System (INIS)

Beckman, L.

1978-12-01

In a deuterium-tritium plasma six thermonuclear reactions take place between the deuterons, tritons and the 3 He-particles formed in about half of the d-d-reactions. The rate constants for these six reactions have been calculated from the latest evaluations of the reaction cross sections which were available. In some cases, notably the reactions t+t, t+ 3 He and 3 He+ 3 He, the number of published cross section measurements is small, and the uncertainty in the calculated rate constants consequently large. Analytical expressions for the rate constants as functions of the plasma temperature have been set up. (author)

Methods of neutron spectrum calculation from measured reaction rates in saips. Part 1. Review of mathematical methods

International Nuclear Information System (INIS)

Bondars, Kh.Ya.; Lapenas, A.A.

1981-01-01

We adapted or used on ES EhVM, operating under the control of OS ES, the currently most common algorithms for calculating neutron spectra from measured reaction rates. These programs, together with the neutron cross-section and spectrum libraries, are part of the computerized information system SAIPS. The present article descibes the basic mathematical concepts used in the algorithms of the SAIPS calculation programs

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.

Reaction rate of hydrolysis of iodine

International Nuclear Information System (INIS)

Miyake, Yoshikazu; Eguchi, Wataru; Adachi, Motonari

1979-01-01

Absorption rates of dilute iodine vapor contained in air by aqueous mixtures of sodium hydroxide and boric acid were measured using a laminar liquid jet column absorber at 298 K. Absorption rates in this system are controlled by a series of complex reactions taking place in the liquid phase. The reaction rate constant of iodine hydrolysis in the aqueous phase was determined from the absorption rates observed under the conditions that the base-catalytic hydrolysis reaction of iodine can be considered to be irreversible and that other reactions can be neglected. The absorption rates calculated theoretically with the rate constant value obtained above were in good accordance with the whole experimental data observed for a wide range of experimental conditions. (author)

CRSEC: a general purpose Hauser--Feshbach code for the calculation of nuclear cross-sections and thermonuclear reaction rates

International Nuclear Information System (INIS)

Woosley, S.; Fowler, W.A.

1977-09-01

CRSEC is a FORTRAN IV computer code designed for the efficient calculation of average nuclear cross sections in situations where a statistical theory of nuclear reactions is applicable and where compound nuclear formation is the dominant reaction mechanism. This code generates cross sections of roughly factor of 2 accuracy for incident particle energies in the range of 10 keV to 10 MeV for most target nuclei from magnesium to bismuth. Exceptions usually involve reactions that enter the compound nucleus at such a low energy that fewer than 10 levels are present in the ''energy window of interest.'' The incident particle must be a neutron, proton, or alpha particle, and only binary reactions resulting in the emission of a single n, p, α, or γ (cascade) are calculated. CRSEC is quite fast, a complete calculation of 12 different reactions over a grid of roughly 150 energy points and the generation of Maxwellian averaged rates taking about 30 seconds of CDC7600 time. Also the semi-empirical parameterization of nuclear properties contained in CRSEC is very general. Greater accuracy may be obtained, however, by furnishing specific low-lying excited states, level density parameterization, and nuclear strength functions. A more general version of CRSEC, called CRSECI, is available that conserves isospin properly in all reactions and allows the user to specify a given degree of isospin mixing in the highly excited states of the compound nucleus. Besides the cross section as a function of center-of-mass energy, CRSEC also generates the Maxwell--Boltzmann averaged thermonuclear reaction rate and temperature dependent nuclear partition function for a grid of temperatures from 10 8 to 10 10 0 K. Sections of this report describe in greater detail the physics employed in CRSEC and how to use the code. 2 tables

Cross sections and thermonuclear reaction rates of proton-induced reactions on 37Cl

International Nuclear Information System (INIS)

Weber, R.O.; Tingwell, C.I.W.; Mitchell, L.W.; Sevior, M.E.; Sargood, D.G.

1984-01-01

The yields of γ-rays from the reactions of 37 Cl(p,γ) 38 Ar and 37 Cl(p,αγ) 34 S have been measured as a of bombarding energy over the ranges 0.65 - 2.15 MeV and 1.25 -2.15 MeV respectively, and the yield of neutrons from 37 Cl(p,n) 37 Ar from threshold to 2.50 MeV. The results are compared with global statistical-model calculations and thermonuclear reaction rates are calculated for the temperature range 5 x 10 8 - 10 10 K. The significance of these thermonuclear reaction rates for stellar nucleosynthesis calculations is discussed

Calculation of homogenized Pickering NGS stainless steel adjuster rod neutron cross-sections using conservation of reaction rates

Energy Technology Data Exchange (ETDEWEB)

Robinson, R C [Atlantic Nuclear Services Ltd. (Canada); Tran, F [Ontario Hydro, Pickering, ON (Canada). Pickering Generating Station

1996-12-31

A homogenization methodology for calculation of reactivity device incremental cross-sections has been developed using reaction rate conservation (RRC). A heterogeneous transport calculation of flux was utilised to produce the homogenized cross-sections for a finite difference two group diffusion code. The RRC cross-sections have been shown to improve significantly the prediction of reactivity worth for stainless steel adjuster rods installed in Pickering NGS reactors. (author). 10 refs., 3 tabs., 6 figs.

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl.

Science.gov (United States)

Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung

2005-01-30

The mechanisms of the SH (SD) radicals with Cl2 (R1), Br2 (R2), and BrCl (R3) are investigated theoretically, and the rate constants are calculated using a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) and MPW1K/6-311G(d,p) levels. Higher-level energies are obtained at the approximate QCISD(T)/6-311++G(3df, 2pd) level using the MP2 geometries as well as by the multicoefficient correlation method based on QCISD (MC-QCISD) using the MPW1K geometries. Complexes with energies less than those of the reactants or products are located at the entrance or the exit channels of these reactions, which indicate that the reactions may proceed via an indirect mechanism. The enthalpies of formation for the species XSH/XSD (X = Cl and Br) are evaluated using hydrogenation working reactions method. By canonical variational transition-state theory (CVT), the rate constants of SH and SD radicals with Cl2, Br2, and BrCl are calculated over a wide temperature range of 200-2000 K at the a-QCISD(T)/6-311++G(3df, 2pd)//MP2/6-311G(d, p) level. Good agreement between the calculated and experimental rate constants is obtained in the measured temperature range. Our calculations show that for SH (SD) + BrCl reaction bromine abstraction (R3a or R3a') leading to the formation of BrSH (BrSD) + Cl in a barrierless process dominants the reaction with the branching ratios for channels 3a and 3a' of 99% at 298 K, which is quite different from the experimental result of k3a'/k3' = 54 +/- 10%. Negative activation energies are found at the higher level for the SH + Br2 and SH + BrCl (Br-abstraction) reactions; as a result, the rate constants show a slightly negative temperature dependence, which is consistent with the determination in the literature. The kinetic isotope effects for the three reactions are "inverse". The values of kH/kD are 0.88, 0.91, and 0.69 at room temperature, respectively, and they increase

Accurate and approximate thermal rate constants for polyatomic chemical reactions

International Nuclear Information System (INIS)

Nyman, Gunnar

2007-01-01

In favourable cases it is possible to calculate thermal rate constants for polyatomic reactions to high accuracy from first principles. Here, we discuss the use of flux correlation functions combined with the multi-configurational time-dependent Hartree (MCTDH) approach to efficiently calculate cumulative reaction probabilities and thermal rate constants for polyatomic chemical reactions. Three isotopic variants of the H 2 + CH 3 → CH 4 + H reaction are used to illustrate the theory. There is good agreement with experimental results although the experimental rates generally are larger than the calculated ones, which are believed to be at least as accurate as the experimental rates. Approximations allowing evaluation of the thermal rate constant above 400 K are treated. It is also noted that for the treated reactions, transition state theory (TST) gives accurate rate constants above 500 K. TST theory also gives accurate results for kinetic isotope effects in cases where the mass of the transfered atom is unchanged. Due to neglect of tunnelling, TST however fails below 400 K if the mass of the transferred atom changes between the isotopic reactions

Charged particle induced thermonuclear reaction rates: a compilation for astrophysics

International Nuclear Information System (INIS)

Grama, C.

1999-01-01

We report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal reason for setting up the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged-particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The main goal of NACRE network was the transparency in the procedure of calculating the rates. More specifically this compilation aims at: 1. updating the experimental and theoretical data; 2. distinctly identifying the sources of the data used in rate calculation; 3. evaluating the uncertainties and errors; 4. providing numerically integrated reaction rates; 5. providing reverse reaction rates and analytical approximations of the adopted rates. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. The compilation is concerned with the reaction rates that are large enough for the target lifetimes shorter than the age of the Universe, taken equal to 15 x 10 9 y. The reaction rates are provided for temperatures lower than T = 10 10 K. In parallel with the rate compilation a cross section data base has been created and located at the site http://pntpm.ulb.ac.be/nacre..htm. (authors)

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

African Journals Online (AJOL)

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 Ludwig-Boltzmann multigroup neutron transport equation for this analysis. The results show that for any fissile resonance absorber, the reaction rates ...

Improved predictions of nuclear reaction rates with the TALYS reaction code for astrophysical applications

International Nuclear Information System (INIS)

Goriely, S.; Hilaire, S.; Koning, A.J

2008-01-01

Context. Nuclear reaction rates of astrophysical applications are traditionally determined on the basis of Hauser-Feshbach reaction codes. These codes adopt a number of approximations that have never been tested, such as a simplified width fluctuation correction, the neglect of delayed or multiple-particle emission during the electromagnetic decay cascade, or the absence of the pre-equilibrium contribution at increasing incident energies. Aims. The reaction code TALYS has been recently updated to estimate the Maxwellian-averaged reaction rates that are of astrophysical relevance. These new developments enable the reaction rates to be calculated with increased accuracy and reliability and the approximations of previous codes to be investigated. Methods. The TALYS predictions for the thermonuclear rates of relevance to astrophysics are detailed and compared with those derived by widely-used codes for the same nuclear ingredients. Results. It is shown that TALYS predictions may differ significantly from those of previous codes, in particular for nuclei for which no or little nuclear data is available. The pre-equilibrium process is shown to influence the astrophysics rates of exotic neutron-rich nuclei significantly. For the first time, the Maxwellian- averaged (n, 2n) reaction rate is calculated for all nuclei and its competition with the radiative capture rate is discussed. Conclusions. The TALYS code provides a new tool to estimate all nuclear reaction rates of relevance to astrophysics with improved accuracy and reliability. (authors)

Methods of neutron spectrum calculation from measured reaction rates in SAIPS. Part 2: Software and data input

International Nuclear Information System (INIS)

Berzonis, M.A.; Bondars, H.Ya.

1981-08-01

A brief description of the SAIPS software and the basic principles of its application is given. SAIPS contains programs needed to unfold spectra, libraries of neutron cross sections and reference spectra, and software for automatic calculation and for system maintenance. SAIPS offers the possibility of determining the reliability of an unfolded neutron spectrum and of planning measurements and calculations by varying different factors: the errors in the reaction rates, the errors in the cross sections used, the detector assembly, the unfolding programs, etc. SAIPS runs on the ES 1022 computer

Analysis of reaction schemes using maximum rates of constituent steps

Science.gov (United States)

Motagamwala, Ali Hussain; Dumesic, James A.

2016-01-01

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. PMID:27162366

Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates

Science.gov (United States)

2015-06-02

chemistry calculations are run. The product matrices P are obtained and converted to block structure by simple linear algebra operations...in the system, i.e. 0 , =∑ ji ija Usually in elementary reactions |aij|ɛ since the change by two implies a significant chemical process, for...instance, formation or rupture of a double bond in a single elementary step. After applying the reaction matrix A, the product matrix P can then be

Assessing the reliability of calculated catalytic ammonia synthesis rates

DEFF Research Database (Denmark)

Medford, Andrew James; Wellendorff, Jess; Vojvodic, Aleksandra

2014-01-01

We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of transition-metal catalysts. The correlation...... between errors in density functional theory calculations is shown to play an important role in reducing the predicted error on calculated rates. Uncertainties depend strongly on reaction conditions and catalyst material, and the relative rates between different catalysts are considerably better described...

Effect of nuclear reaction rates on primordial abundances

International Nuclear Information System (INIS)

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. 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 has been investigated. Also the study have been taken of these yields as functions of evolution time or temperature. Here it has been found that using these new reaction rates results in only a little increase in helium mass fraction over that obtained previously in BBN calculations. This allows insights into the role of the nuclear reaction rates in the setting of the neutron-to-proton ratio during the BBN epoch. We observe that most of these nuclear reactions have minimal effect on the standard BBN abundance yields of 6 Li and 7 Li

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,

Improved predictions of nuclear reaction rates for astrophysics applications with the TALYS reaction code

International Nuclear Information System (INIS)

Goriely, S.; Hilaire, S.; Koning, A.J.

2008-01-01

Nuclear reaction rates for astrophysics applications are traditionally determined on the basis of Hauser-Feshbach reaction codes, like MOST. These codes use simplified schemes to calculate the capture reaction cross section on a given target nucleus, not only in its ground state but also on the different thermally populated states of the stellar plasma at a given temperature. Such schemes include a number of approximations that have never been tested, such as an approximate width fluctuation correction, the neglect of delayed particle emission during the electromagnetic decay cascade or the absence of the pre-equilibrium contribution at increasing incident energies. New developments have been brought to the reaction code TALYS to estimate the Maxwellian-averaged reaction rates of astrophysics relevance. These new developments give us the possibility to calculate with an improved accuracy the reaction cross sections and the corresponding astrophysics rates. The TALYS predictions for the thermonuclear rates of astrophysics relevance are presented and compared with those obtained with the MOST code on the basis of the same nuclear ingredients for nuclear structure properties, optical model potential, nuclear level densities and γ-ray strength. It is shown that, in particular, the pre-equilibrium process significantly influences the astrophysics rates of exotic neutron-rich nuclei. The reciprocity theorem traditionally used in astrophysics to determine photo-rates is also shown no to be valid for exotic nuclei. The predictions obtained with different nuclear inputs are also analyzed to provide an estimate of the theoretical uncertainties still affecting the reaction rate prediction far away from the experimentally known regions. (authors)

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.

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

KAUST Repository

Suleimanov, Yu.V.; Allen, J.W.; Green, W.H.

2013-01-01

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.

A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere.

Science.gov (United States)

Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2015-03-21

The reaction between atomic chlorine (Cl) and methyl nitrate (CH3ONO2) is significant in the atmosphere, as Cl is a key oxidant, especially in the marine boundary layer, and alkyl nitrates are important nitrogen-containing organic compounds, which are temporary reservoirs of the reactive nitrogen oxides NO, NO2 and NO3 (NOx). Four reaction channels HCl + CH2ONO2, CH3OCl + NO2, CH3Cl + NO3 and CH3O + ClNO2 were considered. The major channel is found to be the H abstraction channel, to give the products HCl + CH2ONO2. For all channels, geometry optimization and frequency calculations were carried out at the M06-2X/6-31+G** level, while relative electronic energies were improved to the UCCSD(T*)-F12/CBS level. The reaction barrier (ΔE(‡)0K) and reaction enthalpy (ΔH(RX)298K) of the H abstraction channel were computed to be 0.61 and -2.30 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS//M06-2X/6-31+G** level. Reaction barriers (ΔE(‡)0K) for the other channels are more positive and these pathways do not contribute to the overall reaction rate coefficient in the temperature range considered (200-400 K). Rate coefficients were calculated for the H-abstraction channel at various levels of variational transition state theory (VTST) including tunnelling. Recommended ICVT/SCT rate coefficients in the temperature range 200-400 K are presented for the first time for this reaction. The values obtained in the 200-300 K region are particularly important as they will be valuable for atmospheric modelling calculations involving reactions with methyl nitrate. The implications of the results to atmospheric chemistry are discussed. Also, the enthalpies of formation, ΔHf,298K, of CH3ONO2 and CH2ONO2 were computed to be -29.7 and 19.3 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS level.

Validation of absolute axial neutron flux distribution calculations with MCNP with 197Au(n,γ)198Au reaction rate distribution measurements at the JSI TRIGA Mark II reactor.

Science.gov (United States)

Radulović, Vladimir; Štancar, Žiga; Snoj, Luka; Trkov, Andrej

2014-02-01

The calculation of axial neutron flux distributions with the MCNP code at the JSI TRIGA Mark II reactor has been validated with experimental measurements of the (197)Au(n,γ)(198)Au reaction rate. The calculated absolute reaction rate values, scaled according to the reactor power and corrected for the flux redistribution effect, are in good agreement with the experimental results. The effect of different cross-section libraries on the calculations has been investigated and shown to be minor. Copyright © 2013 Elsevier Ltd. All rights reserved.

Rates of the main thermonuclear reactions

International Nuclear Information System (INIS)

Abramovich, S.N.; Guzhovskii, B.Ya.; Dunaeva, S.A.; Fomushkin, E.F.

1992-01-01

The data on the cross sections of main thermonuclear reactions have been estimated with an account of the latest experimental results in a form of S-factor spline presentation. Based on this estimation, the reates of these reactions in 0.0001-1 MeV temperature range in the supposition of Maxwell distribution of relative velocities have been computed. The Maxwell-Boltzmann averaged -factors were calculated according to the table values of the reaction rates. Then the -factors were approximated with the 3 order spline-function. The necessity of the account of electron shielding and intramolecular movement at low temperatures is discussed (orig.)

Spallation reactions: calculations

International Nuclear Information System (INIS)

Bertini, H.W.

1975-01-01

Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

Back Reaction And Local Cosmological Expansion Rate

CERN Document Server

Geshnizjani, G; Geshnizjani, Ghazal; Brandenberger, Robert

2002-01-01

We calculate the back reaction of cosmological perturbations on a general relativistic variable which measures the local expansion rate of the Universe. Specifically, we consider a cosmological model in which matter is described by a single field. We analyze back reaction both in a matter dominated Universe and in a phase of scalar field-driven chaotic inflation. In both cases, we find that the leading infrared terms contributing to the back reaction vanish when the local expansion rate is measured at a fixed value of the matter field which is used as a clock, whereas they do not appear to vanish if the expansion rate is evaluated at a fixed value of the background time. We discuss possible implications for more realistic models with a more complicated matter sector.

Empirical rate equation model and rate calculations of hydrogen generation for Hanford tank waste

International Nuclear Information System (INIS)

HU, T.A.

1999-01-01

Empirical rate equations are derived to estimate hydrogen generation based on chemical reactions, radiolysis of water and organic compounds, and corrosion processes. A comparison of the generation rates observed in the field with the rates calculated for twenty eight tanks shows agreement within a factor of two to three

Rates for some reactions involving 42Ca and 44Ca

International Nuclear Information System (INIS)

Cheng, C.W.; King, J.D.

1980-01-01

Ground-state reaction rates have been deduced from recent cross section measurements for the 42 CA(α, n) 45 Ti, 42 Ca(p, γ) 43 Sc, and 44 Ca(p, n) 44 Sc reactions. Comparison of these rates with those calculated from a statistical model of nuclear reactions. (Woosley et al) shows good agreement for the first two, but the 44 Ca(p, n) rate is more than a factor of 2 less than the theoretical prediction. Stellar reaction rates have been derived from the ground-state rates by multiplying the ground-state rates by the ratio of stellar to ground-state rates given by the statistical model. Both ground-state and stellar rates have been represented by analytic functions of the temperature. The role of these reactions in the approach to quasi-equilibrium during explosive silicon burning is discussed

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.

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.

Effects of ion and electron screening on thermonuclear reaction rates

International Nuclear Information System (INIS)

Brady, L.R. Jr.

1977-01-01

The effects of screening by ions and electrons on thermonuclear reaction rates in stellar plasmas are considered. The enhancement of the reaction rate ranges from negligible to extremely large (on the order of 10 26 or greater). In order to calculate these effects, the potential about a given reacting nucleus is determined. First, Boltzmann-Vlasov and Poisson-Boltzmann equations are solved to yield a Yukawa potential. A suitable approximation to this potential is integrated in the action integral to give the barrier penetration. The screened reaction rate is then found by the saddle-point method. In developing a general formalism to calculate the screened reaction rate and the screening factor, effects due to the finite size of the nucleus are considered and found to be negligible. An expression for the screening factor for resonant reaction rates is also derived. A different and relatively simple approach, based on work of Stewart and Pyatt (1966), is used to find the barrier penetration from the action integral in two approximations: a modified Coulomb potential and a constant-shift potential. Screening factors are calculated for carbon burning at T 6 = 100 and T 6 = 400 for a wide range of densities and also for several examples in late stellar evolution. These screening factors are, for the most part, greater than those given by most others by a few percent at low density to 4 or more orders of magnitude at T 6 = 100 and rho = 10 10 g/cm 3 . Near the edge of the crystalline lattice region, however, they are significantly lower than those of some others. The increase in reaction rates for carbon burning indicates that carbon ignition may occur at lower densities than previously thought and may affect the density at which a supernova shock may occur

Reactions and reaction rates in the regional aquifer beneath the Pajarito Plateau, north-central New Mexico, USA

Science.gov (United States)

Hereford, Anne G.; Keating, Elizabeth H.; Guthrie, George D.; Zhu, Chen

2007-05-01

Reactions and reaction rates within aquifers are fundamental components of critical hydrological processes. However, reactions simulated in laboratory experiments typically demonstrate rates that are much faster than those observed in the field. Therefore, it is necessary to conduct more reaction rate analyses in natural settings. This study of geochemical reactions in the regional aquifer in the Pajarito Plateau near Los Alamos, New Mexico combines modeling with petrographic assessment to further knowledge and understanding of complex natural hydrologic systems. Groundwater geochemistry shows marked evolution along assumed flow paths. The flow path chosen for this study was evaluated using inverse mass balance modeling to calculate the mass transfer. X-ray diffraction and field emission gun scanning electron microscopy were used to identify possible reactants and products. Considering the mineralogy of the aquifer and saturation indices for the regional water refined initial interpretations. Calculations yielded dissolution rates for plagioclase on the order of 10-15 mol s-1 m-2 and for K-feldspar on the order of 10-17 mol s-1 m-2, orders of magnitude slower than laboratory rates. While these rates agree with other aquifer studies, they must be considered in the light of the uncertainty associated with geometric surface area estimates, 14C ages, and aquifer properties.

DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES

Energy Technology Data Exchange (ETDEWEB)

Cyburt, R. H.; Keek, L.; Schatz, H. [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Amthor, A. M. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Heger, A.; Meisel, Z.; Smith, K. [Joint Institute for Nuclear Astrophysics (JINA), Michigan State University, East Lansing, MI 48824 (United States); Johnson, E. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

2016-10-20

X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to match calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.

Rates of Thermonuclear Reactions in Dense Plasmas

International Nuclear Information System (INIS)

Tsytovich, V.N.; Bornatici, M.

2000-01-01

The problem of plasma screening of thermonuclear reactions has attracted considerable scientific interest ever since Salpeter's seminal paper, but it is still faced with controversial statements and without any definite conclusion. It is of relevant importance to thermonuclear reactions in dense astrophysical plasmas, for which charge screening can substantially affect the reaction rates. Whereas Salpeter and a number of subsequent investigations have dealt with static screening, Carraro, Schafer, and Koonin have drawn attention to the fact that plasma screening of thermonuclear reactions is an essentially dynamic effect. In addressing the issue of collective plasma effects on the thermonuclear reaction rates, the first critical overview of most of the work carried out so far is presented and the validity of the test particle approach is assessed. In contrast to previous investigations, we base our description on the kinetic equation for nonequilibrium plasmas, which accounts for the effects on the rates of thermonuclear reactions of both plasma fluctuations and screening and allows one to analyze explicitly the effects of the fluctuations on the reaction rates. Such a kinetic formulation is more general than both Salpeter's approach and the recently developed statistical approaches and makes it possible to obtain a more comprehensive understanding of the problem. A noticeable result of the fluctuation approach is that the static screening, which affects both the interaction and the self-energy of the reacting nuclei, does not affect the reaction rates, in contrast with the results obtained so far. Instead, a reduction of the thermonuclear reaction rates is obtained as a result of the effect of plasma fluctuations related to the free self-energy of the reacting nuclei. A simple physical explanation of the slowing down of the reaction rates is given, and the relation to the dynamically screened test particle approach is discussed. Corrections to the reaction rates

Enhancement of D-T reaction rate due to D-T contact

International Nuclear Information System (INIS)

Hitoki, Shigehisa; Ogasawara, Masatada; Aono, Osamu.

1979-09-01

The reaction rate that is appropriate for magnetized nonuniform plasma is numerically calculated to investigate the enhancement of the D-T reaction rate. Spatial separation of the guiding center distributions of D and T enhances the reaction rate. Cases of several guiding center configurations are investigated. The largest enhancement is obtained, when both guiding center distributions are delta-functions which are separated by a length that corresponds to the Gamow peak energy. As compared with the case of no separation of D and T, the maximum enhancing factors obtained are 2.3 for total reaction rate and 1.6 for local reaction rate. Cases of the guiding center distributions with finite widths are also investigated. (author)

Back reaction and the local cosmological expansion rate

CERN Document Server

Geshnizjani, G

2002-01-01

We calculate the back reaction of cosmological perturbations on a general relativistic variable which measures the local expansion rate of the Universe. Specifically, we consider a cosmological model in which matter is described by a single field. We analyze back reaction both in a matter-dominated Universe and in a phase of scalar field-driven chaotic inflation. In both cases, we find that the leading infrared terms contributing to the back reaction vanish when the local expansion rate is measured at a fixed value of the matter field which is used as a clock, whereas they do not appear to vanish if the expansion rate is evaluated at a fixed value of the background time. We discuss possible implications for more realistic models with a more complicated matter sector.

Measurement and analysis of reaction rate distributions of cores with spectrum shifter region

International Nuclear Information System (INIS)

Matsuura, Shigekazu; Shiroya, Seiji; Unesaki, Hironobu; Takeda, Toshikazu; Aizawa, Otohiko; Kanda, Keiji.

1995-01-01

A study for the neutronic characteristics of the spectrum-controlled neutron irradiation fields using various reflector materials was performed. Spectrum shifter regions were constructed in the upper reflector region of the solid moderated core (B-Core) of the Kyoto University Critical Assembly (KUCA). Beryllium, graphite and aluminum were selected as the loading materials for the spectrum shifter. Two tight-pitch lattice cores with different moderator-to-fuel volume ratio (V m /V f ) of 0.97 and 0.65 have been used. Axial reaction rate distributions of gold, nickel and indium wires were measured, and the spectrum index was defined as the Cd ratio of the gold wire and the ratio of gold reaction rate to nickel reaction rate. Using the conventional design calculation procedure, the experimental and calculated reaction rate and spectrum index show several disagreements. Detailed treatment of the neutron streaming effect, heterogeneous cell structure and depression factor are shown to be necessary for improving the agreement between experimental and calculated values. (author)

Corrosion potential detection method, potential characteristic simulation method for reaction rate and plant monitoring system using the same

International Nuclear Information System (INIS)

Sakai, Masanori; Onaka, Noriyuki; Takahashi, Tatsuya; Yamanaka, Hiroshi.

1995-01-01

In a calculation controlling device for a plant monitoring system, concentrations of materials concerning reaction materials in a certain state of a reaction process, and an actually measured value for the potential of a material in this state are substituted into a reaction rate equation obtained in accordance with a reaction process model. With such procedures, a relation between the reaction rate (current value) and the potential of the material can be obtained. A potential at which the reaction rates of an anode reaction and a cathode reaction contained in a corrosion reaction are made equal is determined by a numerical value calculation, based on an electrochemical hybrid potential logic by using the reaction rate equation, the reaction rate information relative to the corrosion reaction of the material and the concentration of the material concerning the corrosion reaction is obtained by a numerical value calculation. Then, simulation for the corrosion potential is enabled based on the handling corresponding to the actual reaction. Further, even for a portion which can not be measured actually, the corrosion potential can be recognized by simulation. (N.H.)

Thermonuclear reaction rates. III

International Nuclear Information System (INIS)

Harris, M.J.; Fowler, W.A.; Caughlan, G.R.; Zimmerman, B.A.

1983-01-01

Stellar thermonuclear reaction rates are revised and updated, adding a number of new important reaction rates. Several reactions with large negative Q-values are included, and examples of them are discussed. The importance of the decay rates for Mg-26(p,n) exp 26 Al and Al-26(n,p) exp 26 Mg for stellar studies is emphasized. 19 references

Resonant thermonuclear reaction rate

International Nuclear Information System (INIS)

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

1986-01-01

Basic physical principles for the resonant and nonresonant thermonuclear reaction rates are applied to find their standard representations for nuclear astrophysics. Closed-form representations for the resonant reaction rate are derived in terms of Meijer's G-function. Analytic representations of the resonant and nonresonant nuclear reaction rates are compared and the appearance of Meijer's G-function is discussed in physical terms

Helium generation reaction rates for 6Li and 10B in benchmark facilities

International Nuclear Information System (INIS)

Farrar, Harry IV; Oliver, B.M.; Lippincott, E.P.

1980-01-01

The helium generation rates for 10 B and 6 Li have been measured in two benchmark reactor facilities having neutron spectra similar to those found in a breeder reactor. The irradiations took place in the Coupled Fast Reactivity Measurements Facility (CFRMF) and in the 10% enriched 235 U critical assembly, BIG-10. The helium reaction rates were obtained by precise high-sensitivity gas mass spectrometric analyses of the helium content of numerous small samples. Comparison of these reaction rates with other reaction rates measured in the same facilities, and with rates calculated from published cross sections and from best estimates of the neutron spectral shapes, indicate significant discrepancies in the calculated values. Additional irradiations in other benchmark facilities have been undertaken to better determine the energy ranges where the discrepancies lie

Approaches to proton single-event rate calculations

International Nuclear Information System (INIS)

Petersen, E.L.

1996-01-01

This article discusses the fundamentals of proton-induced single-event upsets and of the various methods that have been developed to calculate upset rates. Two types of approaches are used based on nuclear-reaction analysis. Several aspects can be analyzed using analytic methods, but a complete description is not available. The paper presents an analytic description for the component due to elastic-scattering recoils. There have been a number of studies made using Monte Carlo methods. These can completely describe the reaction processes, including the effect of nuclear reactions occurring outside the device-sensitive volume. They have not included the elastic-scattering processes. The article describes the semiempirical approaches that are most widely used. The quality of previous upset predictions relative to space observations is discussed and leads to comments about the desired quality of future predictions. Brief sections treat the possible testing limitation due to total ionizing dose effects, the relationship of proton and heavy-ion upsets, upsets due to direct proton ionization, and relative proton and cosmic-ray upset rates

Astrophysical reaction rate for α(αn,γ)9Be by photodisintegration

International Nuclear Information System (INIS)

Sumiyoshi, K.; Utsunomiya, H.; Goko, S.; Kajino, T.

2002-01-01

We study the astrophysical reaction rate for the formation of 9 Be through the three body reaction α(αn,γ). 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 8 Be, α+α[rlhar2] 8 Be(n,γ) 9 Be. Off-resonant and on-resonant contributions from the ground state in 8 Be are taken into account. As input cross section, we adopt the latest experimental data by photodisintegration of 9 Be with laser-electron photon beams, which covers all relevant resonances in 9 Be. Experimental data near the neutron threshold are added with γ-ray flux corrections and a new least-squares analysis is made to deduce resonance parameters in the Breit-Wigner formulation. Based on the photodisintegration cross section, we provide the reaction rate for α(αn,γ) 9 Be in the temperature range from T 9 =10 -3 to T 9 =10 1 (T 9 is the temperature in units of 10 9 K) both in the tabular form and in the analytical form for potential usage in nuclear reaction network calculations. The calculated reaction rate is compared with the reaction rates of the CF88 and the NACRE compilations. The CF88 rate, which is based on the photoneutron cross section for the 1/2 + state in 9 Be by Berman et al., is valid at T 9 >0.028 due to lack of the off-resonant contribution. The CF88 rate differs from the present rate by a factor of two in a temperature range T 9 ≥0.1. The NACRE rate, which adopted different sources of experimental information on resonance states in 9 Be, is 4-12 times

Rate constant computation on some elementary reactions of Hg during combustion

Energy Technology Data Exchange (ETDEWEB)

Wang, Qing; Yang, Bo-wen; Bai, Jing-ru [Northeast Dianli Univ., Jilin (China). Inst. of Energy and Power Engineering

2013-07-01

The geometry optimizations of reactants, products and transition states were made by the quantum chemistry MP2 method at the SDD basis function level for Hg, and 6-311++G(3df, 3pd) for others. The properties of stable minimums were validated by vibration frequencies analysis. Furthermore, the microcosmic chemical reaction mechanisms of reactions were investigated by ab initio calculations of quantum chemistry. On the basis of the geometry optimization, reaction rate constants within 298-2,000 K are calculated neither from experimental data nor by estimated, but directly from Quantum Chemistry software-Khimera.

Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

International Nuclear Information System (INIS)

Grama, Cornelia; Angulo, C.; Arnould, M.

2000-01-01

The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. we report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged-particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies, the theoretical predictions obtained in the framework of the Hauser-Feshbach model is used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (authors)

Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

International Nuclear Information System (INIS)

Grama, Cornelia

1999-01-01

The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. We report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged -particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies the theoretical predictions obtained in the framework of the Hauser-Feshbach model are used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (author)

Quantum theory of enhanced unimolecular reaction rates below the ergodicity threshold

International Nuclear Information System (INIS)

Leitner, David M.; Wolynes, Peter G.

2006-01-01

A variety of unimolecular reactions exhibit measured rates that exceed Rice-Ramsperger-Kassel-Marcus (RRKM) predictions. We show using the local random matrix theory (LRMT) of vibrational energy flow how the quantum localization of the vibrational states of a molecule, by violating the ergodicity assumption, can give rise to such an enhancement of the apparent reaction rate. We present an illustrative calculation using LRMT for a model 12-vibrational mode organic molecule to show that below the ergodicity threshold the reaction rate may exceed many times the RRKM prediction due to quantum localization of vibrational states

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.

Biased Brownian dynamics for rate constant calculation.

OpenAIRE

Zou, G; Skeel, R D; Subramaniam, S

2000-01-01

An enhanced sampling method-biased Brownian dynamics-is developed for the calculation of diffusion-limited biomolecular association reaction rates with high energy or entropy barriers. Biased Brownian dynamics introduces a biasing force in addition to the electrostatic force between the reactants, and it associates a probability weight with each trajectory. A simulation loses weight when movement is along the biasing force and gains weight when movement is against the biasing force. The sampl...

Evaporation rates and surface profiles on heterogeneous surfaces with mass transfer and surface reaction

Energy Technology Data Exchange (ETDEWEB)

Flytzani-Stephanopoulos, M; Schmidt, L D

1979-01-01

Simple models incorporating surface reaction and diffusion of volatile products through a boundary layer are developed to calculate effective rates of evaporation and local surface profiles on surfaces having active and inactive regions. The coupling between surface heterogeneities with respect to a particular reaction and external mass transfer may provide a mechanism for the surface rearrangement and metal loss encountered in several catalytic systems of practical interest. Calculated transport rates for the volatilization of platinum in oxidizing environments and the rearrangement of this metal during the ammonia oxidation reaction agree well with published experimental data.

Measurements and calculations of 10B(n,He) reaction rates in a control rod in ZPPR

International Nuclear Information System (INIS)

Brumbach, S.B.; Collins, P.J.; Grasseschi, G.L.; Oliver, B.M.

1986-01-01

The helium accumulation fluence monitor (HAFM) technique has been used to measure the 10 B(n,He) reaction rate within B 4 C pellets in a control rod in ZPPR. Knowledge of this reaction rate is important to control rod design studies because helium production leads to control rod swelling, buildup of gas pressure and a reduction in thermal conductivity which can limit the lifetime of a control rod. We believe these to be the first measurements of boron capture within boron pins in a fast reactor spectrum. Previously reported measurements used 235 U foils to measure fission rates in a control rod, and to infer boron capture rates

Reaction cross section calculation of some alkaline earth elements

Science.gov (United States)

Tel, Eyyup; Kavun, Yusuf; Sarpün, Ismail Hakki

2017-09-01

Reaction cross section knowledge is crucial to application nuclear physics such as medical imaging, radiation shielding and material evaluations. Nuclear reaction codes can be used if the experimental data are unavailable or are improbably to be produced because of the experimental trouble. In this study, there action cross sections of some target alkaline earth elements have been calculated by using pre-equilibrium and equilibrium nuclear reaction models for nucleon induced reactions. While these calculations, the Hybrid Model, the Geometry Dependent Hybrid Model, the Full Exciton Model, the Cascade Exciton Model for pre-equilibrium reactions and the Weisskopf-Ewing Model for equilibrium reactions have been used. The calculated cross sections have been discussed and compared with the experimental data taken from Experimental Nuclear Reaction Data library.

A comparison of reaction rate calculations using Endf/B-VII with critical assembly measurements

International Nuclear Information System (INIS)

Wilkerson, C.; Mac Innes, M.; Barr, D.; Trellue, H.; MacFarlane, R.; Chadwick, M.

2008-01-01

We present critical assembly reaction rate data, and modeling of the same using the recently released Endf/B-VII library. While some of the experimental measurements were performed as long as 50 years ago, the results have not been widely used/available outside of Los Alamos. Over the years, a variety of target foils were fabricated and placed in differing neutron spectrum/fluence environments within critical assemblies. Neutron-induced reactions such as (n,γ), (n,2n), and (n,f) on these targets were measured, typically referenced to 235 U(n,f) or 239 Pu(n,f). Because the cross section for the latter reactions are now well known, these experiments provide a rich data set for testing evaluated cross sections. Due to the large variety of critical assemblies that were historically available at Los Alamos, it was possible to make measurements in spectral environments ranging from hard (Pu Jezebel, center of Pu Flattop) through intermediate (Big Ten) to degraded (reflector region of Flattop). This broad range of configurations allows us to test both the cross section magnitudes and their energy dependencies. We will present data, along with reaction rate predictions using primarily MCNP5 in conjunction with Endf/B-VII, for a number of target nuclei, including iridium, isotopes of uranium (e.g., 233, 235, 237, 238), neptunium (237), plutonium (239), and americium (241). (authors)

Charged-particle thermonuclear reaction rates: II. Tables and graphs of reaction rates and probability density functions

International Nuclear Information System (INIS)

Iliadis, C.; Longland, R.; Champagne, A.E.; Coc, A.; Fitzgerald, R.

2010-01-01

Numerical values of charged-particle thermonuclear reaction rates for nuclei in the A=14 to 40 region are tabulated. The results are obtained using a method, based on Monte Carlo techniques, that has been described in the preceding paper of this issue (Paper I). We present a low rate, median rate and high rate which correspond to the 0.16, 0.50 and 0.84 quantiles, respectively, of the cumulative reaction rate distribution. The meaning of these quantities is in general different from the commonly reported, but statistically meaningless expressions, 'lower limit', 'nominal value' and 'upper limit' of the total reaction rate. In addition, we approximate the Monte Carlo probability density function of the total reaction rate by a lognormal distribution and tabulate the lognormal parameters μ and σ at each temperature. We also provide a quantitative measure (Anderson-Darling test statistic) for the reliability of the lognormal approximation. The user can implement the approximate lognormal reaction rate probability density functions directly in a stellar model code for studies of stellar energy generation and nucleosynthesis. For each reaction, the Monte Carlo reaction rate probability density functions, together with their lognormal approximations, are displayed graphically for selected temperatures in order to provide a visual impression. Our new reaction rates are appropriate for bare nuclei in the laboratory. The nuclear physics input used to derive our reaction rates is presented in the subsequent paper of this issue (Paper III). In the fourth paper of this issue (Paper IV) we compare our new reaction rates to previous results.

Reaction cross section calculation of some alkaline earth elements

Directory of Open Access Journals (Sweden)

Tel Eyyup

2017-01-01

Full Text Available Reaction cross section knowledge is crucial to application nuclear physics such as medical imaging, radiation shielding and material evaluations. Nuclear reaction codes can be used if the experimental data are unavailable or are improbably to be produced because of the experimental trouble. In this study, there action cross sections of some target alkaline earth elements have been calculated by using pre-equilibrium and equilibrium nuclear reaction models for nucleon induced reactions. While these calculations, the Hybrid Model, the Geometry Dependent Hybrid Model, the Full Exciton Model, the Cascade Exciton Model for pre-equilibrium reactions and the Weisskopf-Ewing Model for equilibrium reactions have been used. The calculated cross sections have been discussed and compared with the experimental data taken from Experimental Nuclear Reaction Data library.

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

NARCIS (Netherlands)

Al-haj Ali, Mohammad; Betlem, Ben; Roffel, Brian; Weickert, Günter

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

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.

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

Science.gov (United States)

Herbst, E.; Woon, D. E.

1997-01-01

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

2-16 Thermonuclear Reaction Rates in rp Process of sd

Institute of Scientific and Technical Information of China (English)

Lam; Yihua[1; Nadezda; A.; Smirnova[2; W.A.; Richter[3

2014-01-01

Recently, we have constructed a new set of isospin non-conserving (INC) shell-model Hamiltonians as a combinationof isospin conserving (IC) Hamiltonian, Coulomb interaction and effective isospin-symmetry breaking forcesof nuclear origin[1]. The advantage is that Coulomb effects are taken into account with great care, thus the new ap-Fig. 1 (color online) The comparison of resonant rates of23Al(p;)24Si calculated by IC and INC Hamiltonians. TheINC Hamiltonians of OB+USD, OB+USDA, OB+USDBwere constructed in Ref. [5]; whereas (cd-USD), (cd-USDA),(cd-USDB) are INC Hamiltonians in Ref. [1]. USD, USDA,USDB are IC Hamiltonians in Ref. [6].proach allows one to describe more accurately and topredict unknown nuclear level schemes and decay modes.Since the approximate isospin-symmetry becomes broken,a realistic amount of isospin-mixing in nuclearstates is thus introduced. Among numerous applicationsto the structure of proton-rich nuclei, we usedthe new Hamiltonian to calculate resonant reaction andnon-resonant reaction (direct capture) rates of radiativeproton-capture reactions important for astrophysical rpprocess.

Charged-particle thermonuclear reaction rates: I. Monte Carlo method and statistical distributions

International Nuclear Information System (INIS)

Longland, R.; Iliadis, C.; Champagne, A.E.; Newton, J.R.; Ugalde, C.; Coc, A.; Fitzgerald, R.

2010-01-01

A method based on Monte Carlo techniques is presented for evaluating thermonuclear reaction rates. We begin by reviewing commonly applied procedures and point out that reaction rates that have been reported up to now in the literature have no rigorous statistical meaning. Subsequently, we associate each nuclear physics quantity entering in the calculation of reaction rates with a specific probability density function, including Gaussian, lognormal and chi-squared distributions. Based on these probability density functions the total reaction rate is randomly sampled many times until the required statistical precision is achieved. This procedure results in a median (Monte Carlo) rate which agrees under certain conditions with the commonly reported recommended 'classical' rate. In addition, we present at each temperature a low rate and a high rate, corresponding to the 0.16 and 0.84 quantiles of the cumulative reaction rate distribution. These quantities are in general different from the statistically meaningless 'minimum' (or 'lower limit') and 'maximum' (or 'upper limit') reaction rates which are commonly reported. Furthermore, we approximate the output reaction rate probability density function by a lognormal distribution and present, at each temperature, the lognormal parameters μ and σ. The values of these quantities will be crucial for future Monte Carlo nucleosynthesis studies. Our new reaction rates, appropriate for bare nuclei in the laboratory, are tabulated in the second paper of this issue (Paper II). The nuclear physics input used to derive our reaction rates is presented in the third paper of this issue (Paper III). In the fourth paper of this issue (Paper IV) we compare our new reaction rates to previous results.

Cross sections and reaction rates of d+{sup 8}Li reactions involved in Big Bang nucleosynthesis

Energy Technology Data Exchange (ETDEWEB)

Balbes, M.J. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Farrell, M.M. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Boyd, R.N. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics]|[Department of Astronomy, Ohio State University, Columbus, OH 43210 (United States); Gu, X. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Hencheck, M. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Kalen, J.D. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Mitchell, C.A. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Kolata, J.J. [Department of Physics, University of Notre Dame, Notre Dame, IN 46556 (United States); Lamkin, K. [Department of Physics, University of Notre Dame, Notre Dame, IN 46556 (United States); Smith, R. [Division of Nuclear Medicine, Department of Radiology, Hospital of the University of Pennsylvania, Philadelphia, PA 19104 (United States); Tighe, R. [Lawrence Berkeley Laboratory, Berkeley, CA 94720 (United States); Ashktorab, K. [Department of Physics, University of Michigan, Ann Arbor, MI 48109 (United States); Becchetti, F.D. [Department of Physics, University of Michigan, Ann Arbor, MI 48109 (United States); Brown, J. [Department of Physics, University of Michigan, Ann Arbor, MI 48109 (United States); Roberts, D. [Department of Physics, University of Michigan, Ann Arbor, MI 48109 (United States); Wang, T.F. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Humphrey, D. [Department of Physics, University of Western Kentucky, Bowling Green, KY 42101 (United States); Vourvopoulos, G. [Department of Physics, University of Western Kentucky, Bowling Green, KY 42101 (United States); Islam, M.S. [Department of Physics, Ball State University, Muncie, IN 47306 (United States)

1995-02-20

We have measured angular distributions of the {sup 2}H({sup 8}Li, {sup 7}Li){sup 3}H and {sup 2}H({sup 8}Li, {sup 9}Be)n reactions at E{sub c.m.}=1.5 to 2.8 MeV using an {sup 8}Li-radioactive-beam technique. Astrophysical S-factors and reaction rates were calculated from the measured cross sections. Although the {sup 2}H({sup 8}Li, {sup 9}Be)n cross section is small, it can contribute to {sup 9}Be synthesis. The {sup 2}H({sup 8}Li, {sup 7}Li){sup 3}H reaction has a sufficiently large cross section to destroy {sup 8}Li, which may decrease the synthesis of heavier elements. No products from the {sup 2}H({sup 8}Li, {sup 9}Li)p reaction were detected. We also present the results of calculations using the inhomogeneous model of primordial nucleosynthesis in several regions of parameter space. ((orig.))

Nuclear reaction rates and the nova outburst

International Nuclear Information System (INIS)

Starrfield, S.G.; Iliadis, C.

2000-01-01

In this paper we examined the consequences of improving the nuclear reaction library on our simulations of TNRs on 1.25M, WD and 1.35M, WDS. We have found that the changes in the rates have affected the nucleosynthesis predictions of our calculations but not, to any great extent, the gross features. In addition, we have used a lower mass accretion rate than in our previous studies in order to accrete (and eject) more material. This has, as expected, caused the peak values of some important parameters to increase over our previous studies at the same WD mass. However, because some important reaction rates have declined in the new compilation this has not increased the abundances for nuclei above aluminum and, in fact, they have declined while the abundances of both 26 Al and 27 Al have increased at both WD masses. In contrast, the abundance of 22 Na has declined at both WD masses over the values predicted in our earlier work. This has important implications with respect to predictions of the observability of novae with INTEGRAL

Neutron Thermal Cross Sections, Westcott Factors, Resonance Integrals, Maxwellian Averaged Cross Sections and Astrophysical Reaction Rates Calculated from the ENDF/B-VII.1, JEFF-3.1.2, JENDL-4.0, ROSFOND-2010, CENDL-3.1 and EAF-2010 Evaluated Data Libraries

Science.gov (United States)

Pritychenko, B.; Mughabghab, S. F.

2012-12-01

We present calculations of neutron thermal cross sections, Westcott factors, resonance integrals, Maxwellian-averaged cross sections and astrophysical reaction rates for 843 ENDF materials using data from the major evaluated nuclear libraries and European activation file. Extensive analysis of newly-evaluated neutron reaction cross sections, neutron covariances, and improvements in data processing techniques motivated us to calculate nuclear industry and neutron physics quantities, produce s-process Maxwellian-averaged cross sections and astrophysical reaction rates, systematically calculate uncertainties, and provide additional insights on currently available neutron-induced reaction data. Nuclear reaction calculations are discussed and new results are presented. Due to space limitations, the present paper contains only calculated Maxwellian-averaged cross sections and their uncertainties. The complete data sets for all results are published in the Brookhaven National Laboratory report.

Verification of dosimetry cross sections above 10 MeV based on measurement of activation reaction rates in fission neutron field

International Nuclear Information System (INIS)

Odano, Naoteru; Miura, Toshimasa; Yamaji, Akio.

1996-01-01

To validate the dosimetry cross sections in fast neutron energy range, activation reaction rates were measured for 5 types of dosimetry cross sections which have sensitivity in the energy rage above 10 MeV utilizing JRR-4 reactor of JAERI. The measured reaction rates were compared with the calculations reaction rates by a continuous energy monte carlo code MVP. The calculated reaction rates were based on two dosimetry files, JENDL Dosimetry File and IRDF-90.2. (author)

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…

Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction

Science.gov (United States)

Jambrina, P. G.; Lara, Manuel; Menéndez, M.; Launay, J.-M.; Aoiz, F. J.

2012-10-01

Cumulative reaction probabilities (CRPs) at various total angular momenta have been calculated for the barrierless reaction S(1D) + H2 → SH + H at total energies up to 1.2 eV using three different theoretical approaches: time-independent quantum mechanics (QM), quasiclassical trajectories (QCT), and statistical quasiclassical trajectories (SQCT). The calculations have been carried out on the widely used potential energy surface (PES) by Ho et al. [J. Chem. Phys. 116, 4124 (2002), 10.1063/1.1431280] as well as on the recent PES developed by Song et al. [J. Phys. Chem. A 113, 9213 (2009), 10.1021/jp903790h]. The results show that the differences between these two PES are relatively minor and mostly related to the different topologies of the well. In addition, the agreement between the three theoretical methodologies is good, even for the highest total angular momenta and energies. In particular, the good accordance between the CRPs obtained with dynamical methods (QM and QCT) and the statistical model (SQCT) indicates that the reaction can be considered statistical in the whole range of energies in contrast with the findings for other prototypical barrierless reactions. In addition, total CRPs and rate coefficients in the range of 20-1000 K have been calculated using the QCT and SQCT methods and have been found somewhat smaller than the experimental total removal rates of S(1D).

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

International Nuclear Information System (INIS)

Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

2017-01-01

Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

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.

Ion-neutral gas reactions in a collision/reaction cell in inductively coupled plasma mass spectrometry: Correlation of ion signal decrease to kinetic rate constants

Energy Technology Data Exchange (ETDEWEB)

Gray, Patrick J. [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States); Department of Chemistry, The Ohio State University, 120 18th Avenue, Columbus, OH 43210 (United States); Olesik, John W., E-mail: olesik.2@osu.edu [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States)

2015-03-01

Reaction gas flow rate dependent Ar{sub 2}{sup +} and Ar{sup +} signals are correlated to fundamental kinetic rate coefficients. A simple calculation, assuming that gas exits the reaction cell due only to effusion, is described to estimate the gas pressure in the reaction cell. The value of the product of the kinetic rate constant and the ion residence time in the reaction cell can be determined from experimental measurement of the decrease in an ion signal as a function of reaction gas flow rate. New kinetic rate constants are determined for the reaction of CH{sub 3}F with Ar{sup +} and Ar{sub 2}{sup +}. - Highlights: • How to determine pressure and the product of the kinetic rate constant times the ion residence time in reaction cell • Relate measured ICP-DRC-MS signals versus gas flow rate to kinetic rate constants measured previously using SIFT-MS • Describe how to determine previously unmeasured kinetic rate constants using ICP-DRC-MS.

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 ...

Proton transfers in the Strecker reaction revealed by DFT calculations

Directory of Open Access Journals (Sweden)

Shinichi Yamabe

2014-08-01

Full Text Available The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of the NH3+ group in MeCH(OH-NH3+ to form 1-aminoethanol, which occurs with an activation energy barrier (ΔE≠ of 9.6 kcal/mol. The stereochemistry (R or S of the aminonitrile product is determined at the NH3 addition step to the carbonyl carbon of the aldehyde. While the addition of CN− to the carbon atom of the protonated imine 7 appears to scramble the stereochemistry, the water cluster above the imine plane reinforces the CN− to attack the imine group below the plane. The enforcement hinders the scrambling. In the second stage, the aminonitrile transforms to alanine, where an amide Me-CH(NH2-C(=O-NH2 is the key intermediate. The rate-determining step is the hydrolysis of the cyano group of N(amino-protonated aminonitrile which occurs with an ΔE≠ value of 34.7 kcal/mol. In the Strecker reaction, the proton transfer along the hydrogen bonds plays a crucial role.

Rate constant and reaction coordinate of Trp-cage folding in explicit water

NARCIS (Netherlands)

Juraszek, J.; Bolhuis, P.G.

2008-01-01

We report rate constant calculations and a reaction coordinate analysis of the rate-limiting folding and unfolding process of the Trp-cage mini-protein in explicit solvent using transition interface sampling. Previous transition path sampling simulations revealed that in this (un)folding process the

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

DEFF Research Database (Denmark)

Nielsen, Jens Bredal

1997-01-01

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...... 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...

Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

International Nuclear Information System (INIS)

Schatz, G.C.; Walch, S.P.; Wagner, A.F.

1980-01-01

We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH 4 (CD 4 ) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF--SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL--CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL--CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL--CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL--CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH 3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange

Rate Coefficient for the (4)Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment.

Science.gov (United States)

Arseneau, Donald J; Fleming, Donald G; Li, Yongle; Li, Jun; Suleimanov, Yury V; Guo, Hua

2016-03-03

The rate constant for the H atom abstraction reaction from methane by the muonic helium atom, Heμ + CH4 → HeμH + CH3, is reported at 500 K and compared with theory, providing an important test of both the potential energy surface (PES) and reaction rate theory for the prototypical polyatomic CH5 reaction system. The theory used to characterize this reaction includes both variational transition-state (CVT/μOMT) theory (VTST) and ring polymer molecular dynamics (RPMD) calculations on a recently developed PES, which are compared as well with earlier calculations on different PESs for the H, D, and Mu + CH4 reactions, the latter, in particular, providing for a variation in atomic mass by a factor of 36. Though rigorous quantum calculations have been carried out for the H + CH4 reaction, these have not yet been extended to the isotopologues of this reaction (in contrast to H3), so it is important to provide tests of less rigorous theories in comparison with kinetic isotope effects measured by experiment. In this regard, the agreement between the VTST and RPMD calculations and experiment for the rate constant of the Heμ + CH4 reaction at 500 K is excellent, within 10% in both cases, which overlaps with experimental error.

Recent developments in nuclear reaction theories and calculations

International Nuclear Information System (INIS)

Gardner, D.G.

1980-01-01

A brief review is given of some recent developments in the fields of optical model potentials; level densities; and statistical model, precompound, and direct reaction codes and calculations. Significant developments have occurred in all of these fields since the 1977 Conference on Neutron Cross Sections, which will greatly enhance the ability to calculate high-energy neutron-induced reaction cross sections in the next few years. 11 figures, 3 tables

Absolute calibration of the Rh-103(n,n')Rh-103m reaction rate

International Nuclear Information System (INIS)

Taylor, W.H.; Murphy, M.F.; March, M.R.

1979-05-01

The uncertainties in determining the absolute values of the Rh-103(n, n') Rh-103m reaction rate (which is widely used as a neutron damage flux monitor) have been reduced to approximately +-5%. This has been achieved with the use of a calibrated source of Pd-103-Rh-103m activity supplied by the IAEA. Agreement to within 3% between measured and calculated values of the reaction rate (normalised to the U-238 fission rate) has been achieved. (author)

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.

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.

Direct and inverse reactions of LiH+ with He(1S) from quantum calculations: mechanisms and rates.

Science.gov (United States)

Tacconi, M; Bovino, S; Gianturco, F A

2012-01-14

The gas-phase reaction of LiH(+) (X(2)Σ) with He((1)S) atoms, yielding Li(+)He with a small endothermicity for the rotovibrational ground state of the reagents, is analysed using the quantum reactive approach that employs the Negative Imaginary Potential (NIP) scheme discussed earlier in the literature. The dependence of low-T rates on the initial vibrational state of LiH(+) is analysed and the role of low-energy Feshbach resonances is also discussed. The inverse destruction reaction of LiHe(+), a markedly exothermic process, is also investigated and the rates are computed in the same range of temperatures. The possible roles of these reactions in early universe astrophysical networks, in He droplets environments or in cold traps are briefly discussed.

Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant

Energy Technology Data Exchange (ETDEWEB)

Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es

2008-07-03

Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.

Linear constraint relations in biochemical reaction systems: I. Classification of the calculability and the balanceability of conversion rates.

Science.gov (United States)

van der Heijden, R T; Heijnen, J J; Hellinga, C; Romein, B; Luyben, K C

1994-01-05

Measurements provide the basis for process monitoring and control as well as for model development and validation. Systematic approaches to increase the accuracy and credibility of the empirical data set are therefore of great value. In (bio)chemical conversions, linear conservation relations such as the balance equations for charge, enthalpy, and/or chemical elements, can be employed to relate conversion rates. In a pactical situation, some of these rates will be measured (in effect, be calculated directly from primary measurements of, e.g., concentrations and flow rates), as others can or cannot be calculated from the measured ones. When certain measured rates can also be calculated from other measured rates, the set of equations, the accuracy and credibility of the measured rates can indeed be improved by, respectively, balancing and gross error diagnosis. The balanced conversion rates are more accurate, and form a consistent set of data, which is more suitable for further application (e.g., to calculate nonmeasured rates) than the raw measurements. Such an approach has drawn attention in previous studies. The current study deals mainly with the problem of mathematically classifying the conversion rates into balanceable and calculable rates, given the subset of measured rates. The significance of this problem is illustrated with some examples. It is shown that a simple matrix equation can be derived that contains the vector of measured conversion rates and the redundancy matrix R. Matrix R plays a predominant role in the classification problem. In supplementary articles, significance of the redundancy matrix R for an improved gross error diagnosis approach will be shown. In addition, efficient equations have been derived to calculate the balanceable and/or calculable rates. The method is completely based on matrix algebra (principally different from the graph-theoretical approach), and it is easily implemented into a computer program. (c) 1994 John Wiley & Sons

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

DEFF Research Database (Denmark)

Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten

2010-01-01

charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...... reaction on Pt(111) to be Tafel−Volmer for HOR and Volmer−Tafel for HER. Calculated rates agree well with experimental data. Both the H adsorption energy and the energy barrier for the Tafel reaction are then calculated for a range of metal electrodes, including Au, Ag, Cu, Pt, Pd, Ni, Ir, Rh, Co, Ru, Re......, W, Mo, and Nb, different facets, and step of surfaces. We compare the results for different facets of the Pt electrode to experimental data. Our results suggest that the most important parameter for describing the HOR or the HER activity of an electrode is its binding free energy of H. We present...

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

International Nuclear Information System (INIS)

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

1996-01-01

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

Absolute calibration of the Rh-103 (n, n') Rh-103m reaction rate

International Nuclear Information System (INIS)

Taylor, W.H.; Murphy, M.F.; March, M.R.

1979-05-01

The uncertainties in determining the absolute values of the Rh-103 (n, n') Rh-103m reaction rate (which is widely used as a neutron damage flux monitor) have been reduced to ∼±5%. This has been achieved with the use of a calibrated source of Pd-103-Rh-103m activity supplied by the I.A.E.A. Agreement to within 3% between measured and calculated values of the reaction rate (normalised to the U-238 fission rate) has been achieved. (author)

Nuclear-reaction rates in the thermonuclear runaway phase of accreting neutron stars

International Nuclear Information System (INIS)

Wiescher, M.; Barnard, V.; Goerres, J.; Fisker, J.L.; Martinez-Pinedo, G.; Langanke, K.; Rembges, F.; Thielemann, F.K.; Schatz, H.

2002-01-01

The rp-process has been suggested as the dominant nucleosynthesis process in explosive hydrogen burning at high temperature and density conditions. The process is characterized by a sequence of fast proton capture reactions and subsequent β-decays. The reaction path of the rp-process runs along the drip line up to Z∼50. Most of the charged-particle reaction rates for the reaction path are presently based on statistical Hauser-Feshbach calculations. While these rates are supposed to be reliable within a factor of two for conditions of high density in the compound nuclei, discrepancies may occur for nuclei near closed shells or near the proton drip line where the Q-values of proton capture processes are typically very small. It has been argued that the thermonuclear runaway is less sensitive to the reaction rates because of the rapid time-scale of the event. However, since these processes may operate at the same time-scale as fast mixing and convection processes, a change in reaction rates indeed may have a significant impact. In this paper we present two examples, the break-out from the hot CNO cycles, and the thermonuclear runaway in X-ray bursts itself, where changes in reaction rates have a direct impact on time-scale, energy generation and nucleosynthesis predictions for the explosive event. (orig.)

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

Science.gov (United States)

Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2013-03-15

The minimum energy path (MEP) of the reaction, CF(3)CHFCF(3) + H → transition state (TS) → CF(3)CFCF(3) + H(2), has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6-31++G**, BH&HLYP/cc-pVDZ, BMK/6-31++G**, M05/6-31+G**, M05-2X/6-31+G**, UMP2/6-31++G**, PUMP2/6-31++G**//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVDZ//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVTZ(spd,sp)//UMP2//6-31++G**, RCCSD(T)/CBS//M05/6-31+G**, and RCCSD(T)/CBS//UMP2/6-31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero-curvature, and small-curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000-1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6-31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (~1500 K), SCT corrections are significant at low temperatures (~300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. Copyright © 2012 Wiley Periodicals, Inc.

Rate constant for reaction of hydroxyl radicals with bicarbonate ions

International Nuclear Information System (INIS)

Buxton, G.V.; Elliot, A.J.

1986-01-01

The rate constant for reaction of hydroxyl radicals with the bicarbonate ion has been determined to be 8.5 x 10 6 dm 3 mol -1 s -1 . This value was calculated from: the measured rate of formation of the CO 3 - radical in pulsed electron irradiation of bicarbonate solutions over the pH range 7.0 to 9.4; the pK for the equilibrium HCO 3 - = CO 3 2- + H + ; and the rate constant for hydroxyl radicals reacting with the carbonate ion. (author)

Non extensive corrections to stellar nuclear reactions rate

Energy Technology Data Exchange (ETDEWEB)

Assuncao, M. [Universidade Federal de Sao Paulo (DCET/UNIFESP), Diadema, SP (Brazil). Dept. de Ciencias Exatas e da Terra; Silveira, F.E.M. [Universidade Federal do ABC, Santo Andre, SP (Brazil). Centro de Ciencias Naturais e Humanas; Lima, J.A.S. [Universidade de Sao Paulo (IAG/USP), SP (Brazil). Inst. de Astronomia, Geofisica e Ciencias Atmosfericas

2010-07-01

Full text: Stellar nucleosynthesis is widely accepted as the basic mechanism for creation of chemical elements in the Universe. In particular, nuclear reactions occurring in the Sun are recognized as responsible for its energy generation. The problem of to determine the energy generation mechanism in stars was firstly attacked by Gamow in the framework of his quantum mechanical theory of potential barrier penetration. According to that approach, the reactions rate is calculated by averaging the penetration factor over the velocity distribution of the plasma particles. A randomization of that distribution is expected as a consequence of the reactions. However, diffusion processes in the macroscopic environment should balance the resulting particles number depletion. Therefore, matter, energy, and momentum might steadily flow. In other words, a quasi-stationary equilibrium state must be attained. In this work, the potential barrier penetration approach to stellar nuclear reactions rate has been rediscussed with basis on Tsallis nonextensive statistics. The investigation has been restricted to non-resonant reactions, for which the S-factor can be regarded as a constant. It has been found that, within the extended formulation, the nonextensive q-parameter is constrained to a maximum value. Accordingly, the q-energy has been shown to exhibit a minimum. The q-Gamow peak has been derived and, in connection with the usual Gaussian approximation, the corresponding half q-width has been also estimated. Plots of the q-energy, q-Gamow peak and half q-width for some reactions with stellar physics interest have been produced. (author)

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.

Nuclear structure effects on calculated fast neutron reaction cross sections

International Nuclear Information System (INIS)

Avrigeanu, V.

1992-01-01

The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)

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.

The rate coefficients of unimolecular reactions in the systems with power-law distributions

Science.gov (United States)

Yin, Cangtao; Guo, Ran; Du, Jiulin

2014-08-01

The rate coefficient formulae of unimolecular reactions are generalized to the systems with the power-law distributions based on nonextensive statistics, and the power-law rate coefficients are derived in the high and low pressure limits, respectively. The numerical analyses are made of the rate coefficients as functions of the ν-parameter, the threshold energy, the temperature and the number of degrees of freedom. We show that the new rate coefficients depend strongly on the ν-parameter different from one (thus from a Boltzmann-Gibbs distribution). Two unimolecular reactions, CH3CO→CH3+CO and CH3NC→CH3CN, are taken as application examples to calculate their power-law rate coefficients, which obtained with the ν-parameters slightly different from one can be exactly in agreement with all the experimental studies on these two reactions in the given temperature ranges.

Temperature effects on lithium-nitrogen reaction rates

International Nuclear Information System (INIS)

Ijams, W.J.; Kazimi, M.S.

1985-08-01

A series of experiments have been run with the aim of measuring the reaction rate of lithium and nitrogen over a wide spectrum of lithium pool temperatures. In these experiments, pure nitrogen was blown at a controlled flow rate over a preheated lithium pool. The pool had a surface area of approximately 4 cm 2 and a total volume of approximately 6 cm 3 . The system pressure varied from 0 to 4 psig. The reaction rate was very small - approximately 0.002 to 0.003 g Li min cm 2 for lithium temperatures below 500 0 C. Above 500 0 C the reaction rate began to increase sharply, and reached a maximum of approximately 0.80 g Li min cm 2 above 700 0 C. It dropped off beyond 1000 0 C and seemed to approach zero at 1150 0 C. The maximum reaction rate observed in these forced convection experiments was higher by 60% than those previously observed in experiments where the nitrogen flowed to the reaction site by means of natural convection. During a reaction, a hard nitride layer built up on the surface of the lithium pool - its effect on the reaction rate was observed. The effect of the nitrogen flow rate on the reaction rate was also observed

PTOLEMY, a program for heavy-ion direction-reaction calculations

International Nuclear Information System (INIS)

Gloeckner, D.H.; Macfarlane, M.H.; Pieper, S.C.

1976-03-01

Ptolemy is an IBM/360 program for the computation of nuclear elastic and direct-reaction cross sections. It carries out both optical-model fits to elastic-scattering data at one or more energies, and DWBA calculations for nucleon-transfer reactions. Ptolemy has been specifically designed for heavy-ion calculations. It is fast and does not require large amounts of core. The input is exceptionally flexible and easy to use. This report outlines the types of calculation that Ptolemy can carry out, summarizes the formulas used, and gives a detailed description of its input

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.

A simple recipe for modeling reaction-rate in flows with turbulent-combustion

Science.gov (United States)

Girimaji, Sharath S.

1991-01-01

A computationally viable scheme to account for chemical reaction in turbulent flows is presented. The multivariate beta-pdf model for multiple scalar mixing forms the basis of this scheme. Using the model scalar joint pdf and a general form of the instantaneous reaction-rate, the unclosed chemical reaction terms are expressed as simple functions of scalar means and the turbulent scalar energy. The calculation procedure requires that the mean scalar equations and only one other transport equation - for the turbulent scalar energy - be solved.

Measurement of inertial confinement fusion reaction rate

International Nuclear Information System (INIS)

Peng Xiaoshi; Wang Feng; Tang Daorun; Liu Shenye; Huang Tianxuan; Liu Yonggang; Xu Tao; Chen Ming; Mei Yu

2011-01-01

Fusion reaction rate is an important parameter for measuring compression during the implosion in inertial confinement fusion experiment. We have developed a system for fusion reaction history measurement with high temporal resolution. The system is composed of plastic scintillator and nose cone, optical system and streak camera. We have applied this system on the SG-III prototype for fusion reaction rate measuring. For the first time, fusion reaction rate history have been measured for deuterium-tritium filled targets with neutrons yields about 10 10 . We have analyzed possible influence factor during fusion reaction rate measuring. It indicates that the instrument measures fusion reaction bang time at temporal resolutions as low as 30 ps.(authors)

APPLE-2: an improved version of APPLE code for plotting neutron and gamma ray spectra and reaction rates

International Nuclear Information System (INIS)

Kawasaki, Hiromitsu; Seki, Yasushi.

1982-07-01

A computer code APPLE-2 which plots the spatial distribution of energy spectra of multi-group neutron and/or gamma ray fluxes, and reaction rates has been developed. This code is an improved version of the previously developed APPLE code and has the following features: (1) It plots energy spectra of neutron and/or gamma ray fluxes calculated by ANISN, DOT and MORSE. (2) It calculates and plots the spatial distribution of neutron and gamma ray fluxes and various types of reaction rates such as nuclear heating rates, operational dose rates, displacement damage rates. (3) Input data specification is greatly simplified by the use of standard, response libraries and by close coupling with radiation transport calculation codes. (4) Plotting outputs are given in camera ready form. (author)

Absolute calibration of the Rh-103 (n, n') Rh-103m reaction rate

Energy Technology Data Exchange (ETDEWEB)

Taylor, W.H.; Murphy, M.F.; March, M.R. [Reactor Physics Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)

1979-05-15

The uncertainties in determining the absolute values of the Rh-103 (n, n') Rh-103m reaction rate (which is widely used as a neutron damage flux monitor) have been reduced to {approx}{+-}5%. This has been achieved with the use of a calibrated source of Pd-103-Rh-103m activity supplied by the I.A.E.A. Agreement to within 3% between measured and calculated values of the reaction rate (normalised to the U-238 fission rate) has been achieved. (author)

Theoretical calculations of the reaction cross-sections for proton-induced reactions on natural copper using ALICE-IPPE code

International Nuclear Information System (INIS)

Alharbi, A.A.; Azzam, A.

2012-01-01

A theoretical study of the nuclear-reaction cross sections for proton-induced reactions on 63 Cu and 65 Cu was performed in the proton energy range from threshold values up to 50 MeV. The produced nuclei were different isotopes of Zn, Cu, Ni, Co and Mn, some of which have important applications. The reaction cross-section calculations were performed using the ALICE-IPPE code, which depends on the pre-equilibrium compound nucleus model. This code is suitable for the studied energy and isotopic mass ranges. Approximately 14 excitation functions for the different reactions have been constructed from the calculated cross-section values. The excitation function curves for the proton reactions with natural copper targets have been constructed from those for enriched targets using the natural abundance of the copper isotopes. Comparisons between the calculated excitation functions with those previously experimentally measured are given whenever the experimental values were available. Some statistical parameters were introduced to control the quality of the fitting between both the experimental and the theoretical calculated cross-section values. - Highlights: ► We performed reaction cross section calculations using ALICE-IPPE code. ► We constructed 14 excitation functions for nat Cu(p,xn)Zn,Cu,Ni,Co,Mn reactions. ► The available experimental data were fitted to the performed ALICE-IPPE calculations. ► Statistical parameters were introduced to control the quality of the fitting. ► The code failed to fit the experimental data for reactions with large nucleon emissions.

Some considerations of ''cold fusion'' including the calculation of fusion rates in molecules of hydrogen isotopes

International Nuclear Information System (INIS)

Cowley, S.C.; Kulsrud, R.M.

1989-11-01

We calculate the fusion reaction rates in molecules of hydrogen isotopes. The rates are calculated analytically (for the first time) as an asymptotic expansion in the ratio of the electron mass to the reduced mass of the nucleii. The fusion rates of the P-D, D-D, and D-T reactions are given for a variable electron mass by a simple analytic formula. However, we do not know any mechanism by which a sufficiently localized electron in solid can have an 'effective mass' large enough to explain the result of Fleischman and Pons (FP). This calculation indicates that P-D rates should exceed D-D rates for D-D fusion rates less than approximately 10 -23 per molecule per second. The D-D fusion rate is enhanced by a factor of 10 5 at 10,000 degree K if the excited vibrational states are populated with a Boltzmann distribution and the rotational excitations suppressed. The suggestion that experimental results could be explained by bombardment of cold deuterons by kilovolt deuterons is shown to be an unlikely from an energetic point of view. 12 refs., 3 figs., 1 tab

Ptolemy: a program for heavy-ion direct-reaction calculations

International Nuclear Information System (INIS)

Macfarlane, M.H.; Pieper, S.C.

1978-04-01

Ptolemy is an IBM/360 program for the computation of nuclear elastic and direct-reaction cross sections. It carries out optical-model fits to elastic-scattering data at one or more energies and for one or more combinations of projectile and target, collective model DWBA calculations of excitation processes, and finite-range DWBA calculations of nucleon-transfer reactions. It is fast and does not require large amounts of core. The input is exceptionally flexible and easy to use. The types of calculations that Ptolemy can carry out are outlined, the formulas used are summarized, and a detailed description of its input is given

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.

Rate coefficients for the reaction of OH radicals with cis-3-hexene: an experimental and theoretical study.

Science.gov (United States)

Barbosa, Thaís da Silva; Peirone, Silvina; Barrera, Javier A; Abrate, Juan P A; Lane, Silvia I; Arbilla, Graciela; Bauerfeldt, Glauco Favilla

2015-04-14

The kinetics of the cis-3-hexene + OH reaction were investigated by an experimental relative rate method and at the density functional theory level. The experimental set-up consisted of a 200 L Teflon bag, operated at atmospheric pressure and 298 K. OH radicals were produced by the photolysis of H2O2 at 254 nm. Relative rate coefficients were determined by comparing the decays of the cis-3-hexene and reference compounds (cyclohexene, 2-buten-1-ol and allyl ether). The mean second-order rate coefficient value found was (6.27 ± 0.66) × 10(-11) cm(3) molecule(-1) s(-1), the uncertainty being estimated by propagation of errors. Theoretical calculations for the addition reaction of OH to cis-3-hexene have also been performed, at the BHandHLYP/aug-cc-pVDZ level, in order to investigate the reaction mechanism, to clarify the experimental observations and to model the reaction kinetics. Different conformations of the reactants, pre-barrier complexes and saddle points were considered in our calculations. The individual rate coefficients, calculated for each conformer of the reactant, at 298 K, using a microcanonical variational transition state method, are 4.19 × 10(-11) and 1.23 × 10(-10) cm(3) molecule(-1) s(-1). The global rate coefficient was estimated from the Boltzmann distribution of the conformers to be 8.10 × 10(-11) cm(3) molecule(-1) s(-1), which is in agreement with the experimental value. Rate coefficients calculated over the temperature range from 200-500 K are also given. Our results suggest that the complex mechanism, explicitly considering different conformations for the stationary points, must be taken into account for a proper description of the reaction kinetics.

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.

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)

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.

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…

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Energy Technology Data Exchange (ETDEWEB)

Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

2016-06-28

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

Science.gov (United States)

Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

2012-02-16

A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

Kinetic study of the Diels-Alder reaction of Li⁺@C₆₀ with cyclohexadiene: greatly increased reaction rate by encapsulated Li⁺.

Science.gov (United States)

Ueno, Hiroshi; Kawakami, Hiroki; Nakagawa, Koji; Okada, Hiroshi; Ikuma, Naohiko; Aoyagi, Shinobu; Kokubo, Ken; Matsuo, Yutaka; Oshima, Takumi

2014-08-06

We studied the kinetics of the Diels-Alder reaction of Li(+)-encapsulated [60]fullerene with 1,3-cyclohexadiene and characterized the obtained product, [Li(+)@C60(C6H8)](PF6(-)). Compared with empty C60, Li(+)@C60 reacted 2400-fold faster at 303 K, a rate enhancement that corresponds to lowering the activation energy by 24.2 kJ mol(-1). The enhanced Diels-Alder reaction rate was well explained by DFT calculation at the M06-2X/6-31G(d) level of theory considering the reactant complex with dispersion corrections. The calculated activation energies for empty C60 and Li(+)@C60 (65.2 and 43.6 kJ mol(-1), respectively) agreed fairly well with the experimentally obtained values (67.4 and 44.0 kJ mol(-1), respectively). According to the calculation, the lowering of the transition state energy by Li(+) encapsulation was associated with stabilization of the reactant complex (by 14.1 kJ mol(-1)) and the [4 + 2] product (by 5.9 kJ mol(-1)) through favorable frontier molecular orbital interactions. The encapsulated Li(+) ion catalyzed the Diels-Alder reaction by lowering the LUMO of Li(+)@C60. This is the first detailed report on the kinetics of a Diels-Alder reaction catalyzed by an encapsulated Lewis acid catalyst rather than one coordinated to a heteroatom in the dienophile.

Calculus of variations in rate of reactions tax using the general pertubation theory

International Nuclear Information System (INIS)

Silva, F.C. da.

1981-02-01

A perturbation expression to calculate the variations in the rates of integral parameters (such as reaction rates) of a reactor using a Time-Independent Generalized Perturbation Theory, was developed. This theory makes use of the concepts of neutron generation and neutron importance with respect to a given process occurring in a system. The application of Time-Dependent Generalized Perturbation Theory to the calculation of Burnup, by using the expressions derived by A. Gandini, along with the perturbation expression derived in the Time Independent Generalized Perturbation Theory, is done. (Author) [pt

Typewriting rate as a function of reaction time.

Science.gov (United States)

Hayes, V; Wilson, G D; Schafer, R L

1977-12-01

This study was designed to determine the relationship between reaction time and typewriting rate. Subjects were 24 typists ranging in age from 19 to 39 yr. Reaction times (.001 sec) to a light were recorded for each finger and to each alphabetic character and three punctuation marks. Analysis of variance yielded significant differences in reaction time among subjects and fingers. Correlation between typewriting rate and average reaction time to the alphabetic characters and three punctuation marks was --.75. Correlation between typewriting rate and the difference between the reaction time of the hands was --.42. Factors influencing typewriting rate may include reaction time of the fingers, difference between the reaction time of the hands, and reaction time to individual keys on the typewriter. Implications exist for instructional methodology and further research.

Probing the rate-determining region of the potential energy surface for a prototypical ion-molecule reaction.

Science.gov (United States)

Xie, Changjian; Liu, Xinguo; Sweeny, Brendan C; Miller, Thomas M; Ard, Shaun G; Shuman, Nicholas S; Viggiano, Albert A; Guo, Hua

2018-03-13

We report a joint experimental-theoretical study of the F -  + HCl → HF + Cl - reaction kinetics. The experimental measurement of the rate coefficient at several temperatures was made using the selected ion flow tube method. Theoretical rate coefficients are calculated using the quasi-classical trajectory method on a newly developed global potential energy surface, obtained by fitting a large number of high-level ab initio points with augmentation of long-range electrostatic terms. In addition to good agreement between experiment and theory, analyses suggest that the ion-molecule reaction rate is significantly affected by shorter-range interactions, in addition to the traditionally recognized ion-dipole and ion-induced dipole terms. Furthermore, the statistical nature of the reaction is assessed by comparing the measured and calculated HF product vibrational state distributions to that predicted by the phase space theory.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Determination of rate constants for the oxygen reduction reaction

Energy Technology Data Exchange (ETDEWEB)

Racz, A.; Walter, T.; Stimming, U. [Munich Technical Univ., Garching (Germany). Dept. of Physics

2008-07-01

The oxygen reduction reaction (ORR) in fuel cells is a complex and fundamental electrochemical reaction. However, greater insight is needed into this multi-electron reaction in order to develop efficient and innovative catalysts. The rotating ring disc electrode (RRDE) is a useful tool for studying reaction intermediates of the ORR and to better understand the reaction pathway. Carbon materials such as carbon nanofilaments-platelets (CNF-PL) have high electrical conductivity and may be considered for fuel cells. In particular Pt and RuSe{sub x}, deposited on CNF-PL materials could act as efficient catalysts in fuel cells. This study used the RRDE to evaluate the oxygen reduction kinetics of these catalysts in oxygen-saturated, diluted sulphuric acid at room temperature. Kinetic data and hydrogen peroxide formation were determined by depositing a thin-film of the catalyst on the Au disc. The values for the constants k1, k2 and k3 were obtained using diagnostic criteria and expressions to calculate the rate constants of the cathodic oxygen reduction reaction for RuSe on new carbon supports. A potential dependency of the constants k1 and k2 for RuSe{sub x}/CNF-PL was observed. The transition of the Tafel slopes for this catalyst was obtained. 4 refs., 1 fig.

First-Principles Computed Rate Constant for the O + O2 Isotopic Exchange Reaction Now Matches Experiment.

Science.gov (United States)

Guillon, Grégoire; Honvault, Pascal; Kochanov, Roman; Tyuterev, Vladimir

2018-04-19

We show, by performing exact time-independent quantum molecular scattering calculations, that the quality of the ground electronic state global potential energy surface appears to be of utmost importance in accurately obtaining even as strongly averaged quantities as kinetic rate constants. The oxygen isotope exchange reaction, 18 O + 32 O 2 , motivated by the understanding of a complex long-standing problem of isotopic ozone anomalies in the stratosphere and laboratory experiments, is explored in this context. The thermal rate constant for this key reaction is now in quantitative agreement with all experimental data available to date. A significant recent progress at the frontier of three research domains, advanced electronic structure calculations, ultrasensitive spectroscopy, and quantum scattering calculations, has therefore permitted a breakthrough in the theoretical modeling of this crucial collision process from first principles.

APPLE, Plot of 1-D Multigroup Neutron Flux and Gamma Flux and Reaction Rates from ANISN

International Nuclear Information System (INIS)

Kawasaki, Hiromitsu; Seki, Yasushi

1983-01-01

A - Description of problem or function: The APPLE-2 code has the following functions: (1) It plots multi-group energy spectra of neutron and/or gamma ray fluxes calculated by ANISN, DOT-3.5, and MORSE. (2) It gives an overview plot of multi-group neutron fluxes calculated by ANISN and DOT-3.5. The scalar neutron flux phi(r,E) is plotted with the spatial parameter r linear along the Y-axis, logE along the X-axis and log phi(r,E) in the Z direction. (3) It calculates the spatial distribution and region volume integrated values of reaction rates using the scalar flux calculated with ANISN and DOT-3.5. (4) Reaction rate distribution along the R or Z direction may be plotted. (5) An overview plot of reaction rates or scalar fluxes summed over specified groups may be plotted. R(ri,zi) or phi(ri,zi) is plotted with spatial parameters r and z along the X- and Y-axes in an orthogonal coordinate system. (6) Angular flux calculated by ANISN is rearranged and a shell source at any specified spatial mesh point may be punched out in FIDO format. The shell source obtained may be employed in solving deep penetration problems with ANISN, when the entire reactor system is divided into two or more parts and the neutron fluxes in two adjoining parts are connected by using the shell source. B - Method of solution: (a) The input data specification is made as simple as possible by making use of the input data required in the radiation transport code. For example, geometry related data in ANISN and DOT are transmitted to APPLE-2 along with scalar flux data so as to reduce duplicity and errors in reproducing these data. (b) Most the input data follow the free form FIDO format developed at Oak Ridge National Laboratory and used in the ANISN code. Furthermore, the mixture specifying method used in ANISN is also employed by APPLE-2. (c) Libraries for some standard response functions required in fusion reactor design have been prepared and are made available to users of the 42-group neutron

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

International Nuclear Information System (INIS)

Warshaw, S I

2001-01-01

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 σv is calculated, where σ 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 TDF

Effect of excited states on thermonuclear reaction rates

International Nuclear Information System (INIS)

Sargood, D.G.

1983-01-01

Values of the ratio of the thermonuclear reaction rate of a reaction, with target nuclei in a thermal distribution of energy states, to the reaction rate with all target nuclei in their ground states are tabulated for neutron, proton and α-particle induced reactions on the naturally occurring nuclei from 20 Ne to 70 Zn, at temperatures of 1, 2, 3.5 and 5x10 9 K. The ratios are determined from reaction rates based on statistical model cross sections

Calculation of the energetics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Dunning, T.H. Jr.; Harding, L.B.; Shepard, R.L.; Harrison, R.J.

1988-01-01

To calculate the energetics of chemical reactions we must solve the electronic Schroedinger equation for the molecular conformations of importance for the reactive encounter. Substantial changes occur in the electronic structure of a molecular system as the reaction progresses from reactants through the transition state to products. To describe these changes, our approach includes the following three elements: the use of multiconfiguration self-consistent field wave functions to provide a consistent zero-order description of the electronic structure of the reactants, transition state, and products; the use of configuration interaction techniques to describe electron correlation effects needed to provide quantitative predictions of the reaction energetics; and the use of large, optimized basis sets to provide the flexibility needed to describe the variations in the electronic distributions. With this approach we are able to study reactions involving as many as 5--6 atoms with errors of just a few kcal/mol in the predicted reaction energetics. Predictions to chemical accuracy, i.e., to 1 kcal/mol or less, are not yet feasible, although continuing improvements in both the theoretical methodology and computer technology suggest that this will soon be possible, at least for reactions involving small polyatomic species. 4 figs.

Non-equilibrium reaction rates in chemical kinetic equations

Science.gov (United States)

Gorbachev, Yuriy

2018-05-01

Within the recently proposed asymptotic method for solving the Boltzmann equation for chemically reacting gas mixture, the chemical kinetic equations has been derived. Corresponding one-temperature non-equilibrium reaction rates are expressed in terms of specific heat capacities of the species participate in the chemical reactions, bracket integrals connected with the internal energy transfer in inelastic non-reactive collisions and energy transfer coefficients. Reactions of dissociation/recombination of homonuclear and heteronuclear diatomic molecules are considered. It is shown that all reaction rates are the complex functions of the species densities, similarly to the unimolecular reaction rates. For determining the rate coefficients it is recommended to tabulate corresponding bracket integrals, additionally to the equilibrium rate constants. Correlation of the obtained results with the irreversible thermodynamics is established.

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.

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

EMPIRE-II statistical model code for nuclear reaction calculations

Energy Technology Data Exchange (ETDEWEB)

Herman, M [International Atomic Energy Agency, Vienna (Austria)

2001-12-15

EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

Rate maximum calculation of Dpa in CNA-II pressure vessel

International Nuclear Information System (INIS)

Mascitti, J. A

2012-01-01

The maximum dpa rate was calculated for the reactor in the following state: fresh fuel, no Xenon, a Boron concentration of 15.3 ppm, critical state, its control rods in the criticality position, hot, at full power (2160 MW). It was determined that the maximum dpa rate under such conditions is 3.54(2)x10 12 s -1 and it is located in the positions corresponding to θ=210 o in the azimuthal direction, and z=20 cm and -60 cm respectively in the axial direction, considering the calculation mesh centered at half height of the fuel element (FE) active length. The dpa rate spectrum was determined as well as the contribution to it for 4 energy groups: a thermal group, two epithermal groups and a fast one. The maximum dpa rate considering the photo-neutrons production from (γ, n) reaction in the heavy water of coolant and moderator was 3.93(4)x10 12 s -1 that is 11% greater than the obtained without photo-neutrons. This verified significant difference between both cases, suggest that photo-neutrons in large heavy water reactors such as CNA-II should not be ignored. The maximum DPA rate in the first mm of the reactor pressure vessel was calculated too and it was obtained a value of 4.22(6)x10 12 s -1 . It should be added that the calculation was carried out with the reactor complete accurate model, with no approximations in spatial or energy variables. Each value has, between parentheses, a percentage relative error representing the statistical uncertainty due to the probabilistic Monte Carlo method used to estimate it. More representative values may be obtained with this method if equilibrium burn-up distribution is used (author)

Mechanism and kinetics in reactions of caffeic acid with radicals by pulse radiolysis and calculation

International Nuclear Information System (INIS)

Li, Xifeng; Cai, Zhongli; Katsumura, Yosuke

2000-01-01

The interaction of caffeic acid with e aq - , (CH 3 ) 2 (OH) CCH 2 · , CO 2 ·- , H · , ·OH and N 3 · radicals were studied by γ-, pulse radiolysis and molecular orbital calculation. UV-visible spectra of electron/·OH adducts, semi-quinone radicals of caffeic ions, and the stable products from the reactions were derived. The rate constants were determined. The attacked sites and the most favorable structures of the transient radicals were predicted. Reaction mechanisms were proposed. (author)

Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate

KAUST Repository

Wu, Junjun; Khaled, Fathi; Ning, Hongbo; Ma, Liuhao; Farooq, Aamir; Ren, Wei

2017-01-01

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.

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.

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

Cross-section calculations for neutron-induced reactions up to 50 MeV

International Nuclear Information System (INIS)

Yamamuro, Nobuhiro.

1996-01-01

In the field of accelerator development, medium-energy reaction cross-section data for structural materials of accelerator and shielding components are required, especially for radiation protection purposes. For a d + Li stripping reaction neutron source used in materials research, neutron reaction cross sections up to 50 MeV are necessary for the design study of neutron irradiation facilities. The current version of SINCROS-II is able to calculate neutron and proton-induced reaction cross sections up to ∼ 50 MeV with some modifications and extensions of the cross-section calculation code. The production of isotopes when structural materials and other materials are bombarded with neutrons or protons is calculated using a revised code in the SINCROS-II system. The parameters used in the cross-section calculations are mainly examined with proton-induced reactions because the experimental data for neutrons above 20 MeV are rare. The status of medium mass nuclide evaluations for aluminum, silicon, chromium, manganese, and copper is presented. These data are useful to estimate the radiation and transmutation of nuclei in the materials

Cross sections and rate coefficients for charge exchange reactions of protons with hydrocarbon molecules

International Nuclear Information System (INIS)

Janev, R.K.; Kato, T.; Wang, J.G.

2001-05-01

The available experimental and theoretical cross section data on charge exchange processes in collisions of protons with hydrocarbon molecules have been collected and critically assessed. Using well established scaling relationships for the charge exchange cross sections at low and high collision energies, as well as the known rate coefficients for these reactions in the thermal energy region, a complete cross section database is constructed for proton-C x H y charge exchange reactions from thermal energies up to several hundreds keV for all C x H y molecules with x=1, 2, 3 and 1 ≤ y ≤ 2x + 2. Rate coefficients for these charge exchange reactions have also been calculated in the temperature range from 0.1 eV to 20 keV. (author)

Calculating constants of the rates of the reactions of excitation, ionization, and atomic exchange: A model of a shock oscillator with a change of the Hamiltonian of the system

Science.gov (United States)

Tsyganov, D. L.

2017-11-01

A new model for calculating the rates of reactions of excitation, ionization, and atomic exchange is proposed. Diatomic molecule AB is an unstructured particle M upon the exchange of elastic-vibrational (VT) energy, i.e., a model of a shock forceful oscillator with a change in Hamiltonian (SFOH). The SFOH model is based on the quantum theory of strong perturbations. The SFOH model allows generalization in simulating the rates of the reactions of excitation, ionization, and atomic exchange in the vibrational-vibrational (VV) energy exchange of diatomic molecules, and the exchange of VV- and VT-energy of polyatomic molecules. The rate constants of the excitation of metastables A 3Σ u +, B 3Π g , W 3Δ u , B'3Σ u -, a'3Σ u -, and the ionization of a nitrogen molecules from ground state X2Σ g + upon a collision with a heavy structureless particle (a nitrogen molecule), are found as examples.

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.

THE INFLUENCE OF UNCERTAINTIES IN THE 15O(α, γ)19Ne REACTION RATE ON MODELS OF TYPE I X-RAY BURSTS

International Nuclear Information System (INIS)

Davids, Barry; Cyburt, Richard H.; Jose, Jordi; Mythili, Subramanian

2011-01-01

We present a Monte Carlo calculation of the astrophysical rate of the 15 O(α, γ) 19 Ne reaction based on an evaluation of published experimental data. By considering the likelihood distributions of individual resonance parameters derived from measurements, estimates of upper and lower limits on the reaction rate at the 99.73% confidence level are derived in addition to the recommended, median value. These three reaction rates are used as input for three separate calculations of Type I X-ray bursts (XRBs) using spherically symmetric, hydrodynamic simulations of an accreting neutron star. In this way the influence of the 15 O(α, γ) 19 Ne reaction rate on the peak luminosity, recurrence time, and associated nucleosynthesis in models of Type I XRBs is studied. Contrary to previous findings, no substantial effect on any of these quantities is observed in a sequence of four bursts when varying the reaction rate between its lower and upper limits. Rather, the differences in these quantities are comparable to the burst-to-burst variations with a fixed reaction rate, indicating that uncertainties in the 15 O(α, γ) 19 Ne reaction rate do not strongly affect the predictions of this Type I XRB model.

A mathematical analysis of Prx2-STAT3 disulfide exchange rate constants for a bimolecular reaction mechanism.

Science.gov (United States)

Langford, Troy F; Deen, William M; Sikes, Hadley D

2018-03-22

Appreciation of peroxiredoxins as the major regulators of H 2 O 2 concentrations in human cells has led to a new understanding of redox signaling. In addition to their status as the primary reducers of H 2 O 2 to water, the oxidized peroxiredoxin byproduct of this reaction has recently been shown capable of participation in H 2 O 2 -mediated signaling pathways through disulfide exchange reactions with the transcription factor STAT3. The dynamics of peroxidase-transcription factor disulfide exchange reactions have not yet been considered in detail with respect to how these reactions fit into the larger network of competing reactions in human cells. In this study, we used a kinetic model of oxidation and reduction reactions related to H 2 O 2 metabolism in the cytosol of human cells to study the dynamics of peroxiredoxin-2 mediated oxidation of the redox-regulated transcription factor STAT3. In combination with previously reported experimental data, the model was used to estimate the rate coefficient of a biomolecular reaction between Prx2 and STAT3 for two sets of assumptions that constitute lower and upper bound cases. Using these estimates, we calculated the relative rates of the reaction of oxidized peroxiredoxin-2 and STAT3 and other competing reactions in the cytosol. These calculations revealed that peroxiredoxin-2-mediated oxidation of STAT3 likely occurs at a much slower rate than competing reactions in the cytosol. This analysis suggests the existence of more complex mechanisms, potentially involving currently unknown protein-protein recognition partners, which facilitate disulfide exchange reactions between peroxiredoxin-2 and STAT3. Copyright © 2018 Elsevier Inc. All rights reserved.

Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

Science.gov (United States)

Kustova, E. V.; Savelev, A. S.; Kunova, O. V.

2018-05-01

Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with the results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non-equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

Tank Z-361 dose rate calculations

International Nuclear Information System (INIS)

Richard, R.F.

1998-01-01

Neutron and gamma ray dose rates were calculated above and around the 6-inch riser of tank Z-361 located at the Plutonium Finishing Plant. Dose rates were also determined off of one side of the tank. The largest dose rate 0.029 mrem/h was a gamma ray dose and occurred 76.2 cm (30 in.) directly above the open riser. All other dose rates were negligible. The ANSI/ANS 1991 flux to dose conversion factor for neutrons and photons were used in this analysis. Dose rates are reported in units of mrem/h with the calculated uncertainty shown within the parentheses

Reaction of H2 with O2 in 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.

Charged-particle thermonuclear reaction rates: IV. Comparison to previous work

International Nuclear Information System (INIS)

Iliadis, C.; Longland, R.; Champagne, A.E.; Coc, A.

2010-01-01

We compare our Monte Carlo reaction rates (see Paper II of this issue) 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 considered here. The changes are caused by (i) our new Monte Carlo method of computing reaction rates (see Paper I of this issue), and (ii) newly available nuclear physics information (see Paper III of this issue).

Cross sections and rate coefficients for charge exchange reactions of protons with hydrocarbon molecules

Energy Technology Data Exchange (ETDEWEB)

Janev, R.K.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan); Wang, J.G. [Department of Physics and Astronomy, University of Georgia, Athens (United States)

2001-05-01

The available experimental and theoretical cross section data on charge exchange processes in collisions of protons with hydrocarbon molecules have been collected and critically assessed. Using well established scaling relationships for the charge exchange cross sections at low and high collision energies, as well as the known rate coefficients for these reactions in the thermal energy region, a complete cross section database is constructed for proton-C{sub x}H{sub y} charge exchange reactions from thermal energies up to several hundreds keV for all C{sub x}H{sub y} molecules with x=1, 2, 3 and 1 {<=} y {<=} 2x + 2. Rate coefficients for these charge exchange reactions have also been calculated in the temperature range from 0.1 eV to 20 keV. (author)

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.

State-to-state quantum mechanical calculations of rate coefficients for the D+ + H2 → HD + H+ reaction at low temperature.

Science.gov (United States)

Honvault, P; Scribano, Y

2013-10-03

The dynamics of the D(+) + H2 → HD + H(+) reaction on a recent ab initio potential energy surface (Velilla, L.; Lepetit, B.; Aguado, A.; Beswick, J. A.; Paniagua, M. J. Chem. Phys. 2008, 129, 084307) has been investigated by means of a time-independent quantum mechanical approach. Cross-sections and rate coefficients are calculated, respectively, for collision energies below 0.1 eV and temperatures up to 100 K for astrophysical application. An excellent accord is found for collision energy above 5 meV, while a disagreement between theory and experiment is observed below this energy. We show that the rate coefficients reveal a slightly temperature-dependent behavior in the upper part of the temperature range considered here. This is in agreement with the experimental data above 80 K, which give a temperature independent value. However, a significant decrease is found at temperatures below 20 K. This decrease can be related to quantum effects and the decay back to the reactant channel, which are not considered by simple statistical approaches, such as the Langevin model. Our results have been fitted to appropriate analytical expressions in order to be used in astrochemical and cosmological models.

Reactivity and reaction rate studies on the fourth loading of ZENITH

International Nuclear Information System (INIS)

Cameron, I.R.; Freemantle, R.G.; Reed, D.L.; Wilson, D.J.

1963-08-01

The determination of the excess reactivity, control rod worths, prompt neutron lifetime, flux fine structure, and reaction rates of various nuclides for the fourth loading of the heated zero energy reactor ZENITH is described. The core contains 7.76 kg of U235, giving a carbon/U235 atom ratio of 7578, and forms the most dilute of the range studied. Comparisons of the experimental results with calculations using multigroup diffusion codes are presented. (author)

Reactivity and reaction rate studies on the fourth loading of ZENITH

Energy Technology Data Exchange (ETDEWEB)

Cameron, I R; Freemantle, R G; Reed, D L; Wilson, D J [General Reactor Physics Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)

1963-08-15

The determination of the excess reactivity, control rod worths, prompt neutron lifetime, flux fine structure, and reaction rates of various nuclides for the fourth loading of the heated zero energy reactor ZENITH is described. The core contains 7.76 kg of U235, giving a carbon/U235 atom ratio of 7578, and forms the most dilute of the range studied. Comparisons of the experimental results with calculations using multigroup diffusion codes are presented. (author)

The reaction O((3)P) + HOBr: Temperature dependence of the rate constant and importance of the reaction as an HOBr stratospheric loss process

Science.gov (United States)

Nesbitt, F. L.; Monks, P. S.; Payne, W. A.; Stief, L. J.; Toumi, R.

1995-01-01

The absolute rate constant for the reaction O((3)P) + HOBr has been measured between T = 233K and 423K using the discharge-flow kinetic technique coupled to mass spectrometric detection. The value of the rate coefficient at room temperature is (2.5 +/- 0.6) x 10(exp -11)cu cm/molecule/s and the derived Arrhenius expression is (1.4 +/- 0.5) x 10(exp -10) exp((-430 +/- 260)/T)cu cm/molecule/s. From these rate data the atmospheric lifetime of HOBr with respect to reaction with O((3)P) is about 0.6h at z = 25 km which is comparable to the photolysis lifetime based on recent measurements of the UV cross section for HOBr. Implications for HOBr loss in the stratosphere have been tested using a 1D photochemical box model. With the inclusion of the rate parameters and products for the O + HOBr reaction, calculated concentration profiles of BrO increase by up to 33% around z = 35 km. This result indicates that the inclusion of the O + HOBr reaction in global atmospheric chemistry models may have an impact on bromine partitioning in the middle atmosphere.

Mechanism and kinetics in reactions of caffeic acid with radicals by pulse radiolysis and calculation

Energy Technology Data Exchange (ETDEWEB)

Li, Xifeng; Cai, Zhongli; Katsumura, Yosuke [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab

2000-03-01

The interaction of caffeic acid with e{sub aq}{sup -}, (CH{sub 3}){sub 2}(OH) CCH{sub 2}{sup {center_dot}}, CO{sub 2}{sup {center_dot}}{sup -}, H{sup {center_dot}}, {center_dot}OH and N{sub 3}{sup {center_dot}} radicals were studied by {gamma}-, pulse radiolysis and molecular orbital calculation. UV-visible spectra of electron/{center_dot}OH adducts, semi-quinone radicals of caffeic ions, and the stable products from the reactions were derived. The rate constants were determined. The attacked sites and the most favorable structures of the transient radicals were predicted. Reaction mechanisms were proposed. (author)

Astrophysical reaction rate for the neutron-generator reaction 13C(alpha,n)16O in asymptotic giant branch stars.

Science.gov (United States)

Johnson, E D; Rogachev, G V; Mukhamedzhanov, A M; Baby, L T; Brown, S; Cluff, W T; Crisp, A M; Diffenderfer, E; Goldberg, V Z; Green, B W; Hinners, T; Hoffman, C R; Kemper, K W; Momotyuk, O; Peplowski, P; Pipidis, A; Reynolds, R; Roeder, B T

2006-11-10

The reaction 13C(alpha,n) is considered to be the main source of neutrons for the s process in asymptotic giant branch stars. At low energies, the cross section is dominated by the 1/2+ 6.356 MeV subthreshold resonance in (17)O whose contribution at stellar temperatures is uncertain by a factor of 10. In this work, we performed the most precise determination of the low-energy astrophysical S factor using the indirect asymptotic normalization (ANC) technique. The alpha-particle ANC for the subthreshold state has been measured using the sub-Coulomb alpha-transfer reaction ((6)Li,d). Using the determined ANC, we calculated S(0), which turns out to be an order of magnitude smaller than in the nuclear astrophysics compilation of reaction rates.

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.

Divided Saddle Theory: A New Idea for Rate Constant Calculation.

Science.gov (United States)

Daru, János; Stirling, András

2014-03-11

We present a theory of rare events and derive an algorithm to obtain rates from postprocessing the numerical data of a free energy calculation and the corresponding committor analysis. The formalism is based on the division of the saddle region of the free energy profile of the rare event into two adjacent segments called saddle domains. The method is built on sampling the dynamics within these regions: auxiliary rate constants are defined for the saddle domains and the absolute forward and backward rates are obtained by proper reweighting. We call our approach divided saddle theory (DST). An important advantage of our approach is that it requires only standard computational techniques which are available in most molecular dynamics codes. We demonstrate the potential of DST numerically on two examples: rearrangement of alanine-dipeptide (CH3CO-Ala-NHCH3) conformers and the intramolecular Cope reaction of the fluxional barbaralane molecule.

Kinetic studies of elementary chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Durant, J.L. Jr. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01

This program concerning kinetic studies of elementary chemical reactions is presently focussed on understanding reactions of NH{sub x} species. To reach this goal, the author is pursuing experimental studies of reaction rate coefficients and product branching fractions as well as using electronic structure calculations to calculate transition state properties and reaction rate calculations to relate these properties to predicted kinetic behavior. The synergy existing between the experimental and theoretical studies allow one to gain a deeper insight into more complex elementary reactions.

Decomposition reaction rate of BCl3-C3H6(propene)-H2 in the gas phase.

Science.gov (United States)

Xiao, Jun; Su, Kehe; Liu, Yan; Ren, Hongjiang; Zeng, Qingfeng; Cheng, Laifei; Zhang, Litong

2012-07-05

The decomposition reaction rate in the BCl(3)-C(3)H(6)-H(2) gas phase reaction system in preparing boron carbides was investigated based on the most favorable reaction pathways proposed by Jiang et al. [Theor. Chem. Accs. 2010, 127, 519] and Yang et al. [J. Theor. Comput. Chem. 2012, 11, 53]. The rate constants of all the elementary reactions were evaluated with the variational transition state theory. The vibrational frequencies for the stationary points as well as the selected points along the minimum energy paths (MEPs) were calculated with density functional theory at the B3PW91/6-311G(d,p) level and the energies were refined with the accurate model chemistry method G3(MP2). For the elementary reaction associated with a transition state, the MEP was obtained with the intrinsic reaction coordinates, while for the elementary reaction without transition state, the relaxed potential energy surface scan was employed to obtain the MEP. The rate constants were calculated for temperatures within 200-2000 K and fitted into three-parameter Arrhenius expressions. The reaction rates were investigated by using the COMSOL software to solve numerically the coupled differential rate equations. The results show that the reactions are, consistent with the experiments, appropriate at 1100-1500 K with the reaction time of 30 s for 1100 K, 1.5 s for 1200 K, 0.12 s for 1300 K, 0.011 s for 1400 K, or 0.001 s for 1500 K, for propene being almost completely consumed. The completely dissociated species, boron carbides C(3)B, C(2)B, and CB, have very low concentrations, and C(3)B is the main product at higher temperatures, while C(2)B is the main product at lower temperatures. For the reaction time 1 s, all these concentrations approach into a nearly constant. The maximum value (in mol/m(3)) is for the highest temperature 1500 K with the orders of -13, -17, and -23 for C(3)B, C(2)B, and CB, respectively. It was also found that the logarithm of the overall reaction rate and reciprocal

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.

Science.gov (United States)

Steffen, Julien; Hartke, Bernd

2017-10-28

Building on the recently published quantum-mechanically derived force field (QMDFF) and its empirical valence bond extension, EVB-QMDFF, it is now possible to generate a reliable potential energy surface for any given elementary reaction step in an essentially black box manner. This requires a limited and pre-defined set of reference data near the reaction path and generates an accurate approximation of the reference potential energy surface, on and off the reaction path. This intermediate representation can be used to generate reaction rate data, with far better accuracy and reliability than with traditional approaches based on transition state theory (TST) or variational extensions thereof (VTST), even if those include sophisticated tunneling corrections. However, the additional expense at the reference level remains very modest. We demonstrate all this for three arbitrarily chosen example reactions.

QSARs for phenols and phenolates: oxidation potential as a predictor of reaction rate constants with photochemically produced oxidants.

Science.gov (United States)

Arnold, William A; Oueis, Yan; O'Connor, Meghan; Rinaman, Johanna E; Taggart, Miranda G; McCarthy, Rachel E; Foster, Kimberley A; Latch, Douglas E

2017-03-22

Quantitative structure-activity relationships (QSARs) for prediction of the reaction rate constants of phenols and phenolates with three photochemically produced oxidants, singlet oxygen, carbonate radical, and triplet excited state sensitizers/organic matter, are developed. The predictive variable is the one-electron oxidation potential (E 1 ), which is calculated for each species using density functional theory. The reaction rate constants are obtained from the literature, and for singlet oxygen, are augmented with new experimental data. Calculated E 1 values have a mean unsigned error compared to literature values of 0.04-0.06 V. For singlet oxygen, a single linear QSAR that includes both phenols and phenolates is developed that predicts experimental rate constants, on average, to within a factor of three. Predictions for only 6 out of 87 compounds are off by more than a factor of 10. A more limited data set for carbonate radical reactions with phenols and phenolates also gives a single linear QSAR with prediction of rate constant being accurate to within a factor of three. The data for the reactions of phenols with triplet state sensitizers demonstrate that two sensitizers, 2-acetonaphthone and methylene blue, most closely predict the reactivity trend of triplet excited state organic matter with phenols. Using sensitizers with stronger reduction potentials could lead to overestimation of rate constants and thus underestimation of phenolic pollutant persistence.

The path to improved reaction rates for astrophysics

International Nuclear Information System (INIS)

Rauscher, T.

2011-01-01

This review focuses on nuclear reactions in astrophysics and, more specifically, on reactions with light ions (nucleons and α particles) proceeding via the strong interaction. It is intended to present the basic definitions essential for studies in nuclear astrophysics, to point out the differences between nuclear reactions taking place in stars and in a terrestrial laboratory, and to illustrate some of the challenges to be faced in theoretical and experimental studies of those reactions. The discussion revolves around the relevant quantities for astrophysics, which are the astrophysical reaction rates. The sensitivity of the reaction rates to the uncertainties in the prediction of various nuclear properties is explored and some guidelines for experimentalists are also provided. (author)

Three-dimensional TDHF calculation for reactions of unstable nuclei

Energy Technology Data Exchange (ETDEWEB)

Kim, Ka-Hae; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Bonche, P.

1998-07-01

The fusion is studied for reactions between a stable and an unstable nuclei with neutron skin. The reactions {sup 16,28}O+{sup 40}Ca and {sup 16}O+{sup 16,28}O are taken as examples, and the three-dimensional time-dependent Hartree-Fock method with the full Skyrme interaction is used. It is confirmed that the fusion cross section in low-energy region is sensitive to the interaction used in the calculation. (author)

Model calculations of excitation functions of neutron-induced reactions on Rh

International Nuclear Information System (INIS)

Strohmaier, Brigitte

1995-01-01

Cross sections of neutron-induced reactions on 103 Rh have been calculated by means of the statistical model and the coupled-channels optical model for incident-neutron energies up to 30 MeV. The incentive for this study was a new measurement of the 103 Rh(n, n') 103m Rh cross section which will - together with the present calculations -enter into a dosimetry-reaction evaluation. The validation of the model parameters relied on nuclear-structure data as far as possible. (author)

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.

Chemical changes in groundwater and their reaction rates

International Nuclear Information System (INIS)

Talma, A.S.

1981-01-01

The evolution of the major ion concentrations of groundwater (Na, K, Ca, Mg, HCO 3 , SO 4 , Cl and NO 3 ) can be described as the consequence of a number of competing chemical reactions. With the aid of the naturally occuring radioactive and stable isotopes some of these reactions can be separated, identified and followed in space and time. In some field studies, especialy of artesian water, the rates of reactions can be estimated. A number of processes observed in South African sandstones aquifers are discussed and the variable reaction rates demonstrated. Reactions that can be identified include carbonate solution, chemical weathering, salt leaching, cation exchange and redox processes

Calculating graduation rates.

Science.gov (United States)

Starck, Patricia L; Love, Karen; McPherson, Robert

2008-01-01

In recent years, the focus has been on increasing the number of registered nurse (RN) graduates. Numerous states have initiated programs to increase the number and quality of students entering nursing programs, and to expand the capacity of their programs to enroll additional qualified students. However, little attention has been focused on an equally, if not more, effective method for increasing the number of RNs produced-increasing the graduation rate of students enrolling. This article describes a project that undertook the task of compiling graduation data for 15 entry-level programs, standardizing terms and calculations for compiling the data, and producing a regional report on graduation rates of RN students overall and by type of program. Methodology is outlined in this article. This effort produced results that were surprising to program deans and directors and is expected to produce greater collaborative efforts to improve these rates both locally and statewide.

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…

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.

Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

Science.gov (United States)

Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

2012-10-30

Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH. Copyright © 2012 Wiley Periodicals, Inc.

Calculation of reaction energies and adiabatic temperatures for waste tank reactions

International Nuclear Information System (INIS)

Burger, L.L.

1995-10-01

Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N 2 O in place of N 2 are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly

Calculation of reaction energies and adiabatic temperatures for waste tank reactions

Energy Technology Data Exchange (ETDEWEB)

Burger, L.L.

1995-10-01

Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.

Dynamical calculations of nuclear fission and heavy-ion reactions

International Nuclear Information System (INIS)

Nix, J.R.; Sierk, A.J.

1984-01-01

With the goal of determining the magnitude and mechanism of nuclear dissipation from comparisons of predictions with experimental data, we describe recent calculations in a unified macroscopic-microscopic approach to large-amplitude collective nuclear motion such as occurs in fission and heavy-ion reactions. We describe the time dependence of the distribution function in phase space of collective coordinates and momenta by a generalized Fokker-Planck equation. The nuclear potential energy of deformation is calculated as the sum of repulsive Coulomb and centrifugal energies and an attractive Yukawa-plus-exponential potential, the inertia tensor is calculated for a superposition of rigid-body rotation and incompressible, nearly irrotational flow by use of the Werner-Wheeler method, and the dissipation ensor that describes the conversion of collective energy into single-particle excitation energy is calculated for two prototype mechanisms that represent opposite extremes of large and small dissipation. We solve the generalized Hamilton equations of motion for the first moments of the distribution function to obtain the mean translational fission-fragment kinetic energy and mass of a third fragment that sometimes forms between the two end fragments, as well as dynamical thresholds, capture cross sections, and ternary events in heavy-ion reactions. 33 references

Recent experimental results on level densities for compound reaction calculations

International Nuclear Information System (INIS)

Voinov, A.V.

2012-01-01

There is a problem related to the choice of the level density input for Hauser-Feshbach model calculations. Modern computer codes have several options to choose from but it is not clear which of them has to be used in some particular cases. Availability of many options helps to describe existing experimental data but it creates problems when it comes to predictions. Traditionally, different level density systematics are based on experimental data from neutron resonance spacing which are available for a limited spin interval and one parity only. On the other hand reaction cross section calculations use the total level density. This can create large uncertainties when converting the neutron resonance spacing to the total level density that results in sizable uncertainties in cross section calculations. It is clear now that total level densities need to be studied experimentally in a systematic manner. Such information can be obtained only from spectra of compound nuclear reactions. The question is does level densities obtained from compound nuclear reactions keep the same regularities as level densities obtained from neutron resonances- Are they consistent- We measured level densities of 59-64 Ni isotopes from proton evaporation spectra of 6,7 Li induced reactions. Experimental data are presented. Conclusions of how level density depends on the neutron number and on the degree of proximity to the closed shell ( 56 Ni) are drawn. The level density parameters have been compared with parameters obtained from the analysis of neutron resonances and from model predictions

Advanced methods comparisons of reaction rates in the Purdue Fast Breeder Blanket Facility

International Nuclear Information System (INIS)

Hill, R.N.; Ott, K.O.

1988-01-01

A review of worldwide results revealed that reaction rates in the blanket region are generally underpredicted with the discrepancy increasing with penetration; however, these results vary widely. Experiments in the large uniform Purdue Fast Breeder Blanket Facility (FBBF) blanket yield an accurate quantification of this discrepancy. Using standard production code methods (diffusion theory with 50 group cross sections), a consistent Calculated/Experimental (C/E) drop-off was observed for various reaction rates. A 50% increase in the calculated results at the outer edge of the blanket is necessary for agreement with experiments. The usefulness of refined group constant generation utilizing specialized weighting spectra and transport theory methods in correcting this discrepancy was analyzed. Refined group constants reduce the discrepancy to half that observed using the standard method. The surprising result was that transport methods had no effect on the blanket deviations; thus, transport theory considerations do not constitute or even contribute to an explanation of the blanket discrepancies. The residual blanket C/E drop-off (about half the standard drop-off) using advanced methods must be caused by some approximations which are applied in all current methods. 27 refs., 3 figs., 1 tab

Temperature dependence of muonium reaction rates in the gas phase

International Nuclear Information System (INIS)

Fleming, D.G.; Garner, D.M.; Mikula, R.J.; British Columbia Univ., Vancouver

1981-01-01

A study of the temperature dependence of reaction rates has long been an important tool in establishing reaction pathways in chemical reactions. This is particularly true for the reactions of muonium (in comparison with those of hydrogen) since a measurement of the activation energy for chemical reaction is sensitive to both the height and the position of the potential barrier in the reaction plane. For collision controlled reactions, on the other hand, the reaction rate is expected to exhibit a weak T 1 sup(/) 2 dependence characteristic of the mean collision velocity. These concepts are discussed and their effects illustrated in a comparison of the chemical and spin exchange reaction rates of muonium and hydrogen in the temperature range approx.300-approx.500 K. (orig.)

An analysis of ZEEP reaction rate measurements using the iterative five group scheme of METHUSELAH I

Energy Technology Data Exchange (ETDEWEB)

Allen, F R; Askew, J R [Technical Assessments and Services Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)

1964-02-15

The five group iterative scheme of METHUSELAH I has been used to provide estimates of reaction rates for comparison with measurements in a number of loop experiments in ZEEP. Theory and experiment show good agreement for individual fission rate distributions and for the Pu-239/U-235 reaction rate ratios. Estimates of Lu/Mn ratios are in reasonable agreement with measurements in the H{sub 2}O cores, but become progressively less satisfactory as the D{sub 2}O content of the coolant is increased. It is concluded that for assessment calculations, the introduction of an iterative five group scheme improves the representation of thermal spectra in pressure tube reactor lattices. (author)

Use of nuclear reaction models in cross section calculations

International Nuclear Information System (INIS)

Grimes, S.M.

1975-03-01

The design of fusion reactors will require information about a large number of neutron cross sections in the MeV region. Because of the obvious experimental difficulties, it is probable that not all of the cross sections of interest will be measured. Current direct and pre-equilibrium models can be used to calculate non-statistical contributions to neutron cross sections from information available from charged particle reaction studies; these are added to the calculated statistical contribution. Estimates of the reliability of such calculations can be derived from comparisons with the available data. (3 tables, 12 figures) (U.S.)

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].

RAHAB calculation of lattice parameters for CANDU-type lattices using Monte Carlo calculations for resolved resonance capture

International Nuclear Information System (INIS)

Craig, D.S.; Festarini, G.L.

1986-07-01

The Monte Carlo code, REPC, has been used to calculate resonance reaction rates for the thermal test lattices TRX-1 and MIT-4, and for the CRNL lattices ZEEP-1, 19 UO 2 and 37 UO 2 . These reaction rates were used in the RAHAB cell code to calculate k eff , conversion ratios, and fast fission ratios, for comparison with experimental values. The calculations used the cluster geometry for the 19-, 28-, and 37-element clusters. Calculations were also made using annular representations of the cluster for comparison of the rates with those obtained using the discrete ordinate code OZMA

Rate coefficients for the reactions of ions with polar molecules at interstellar temperatures

International Nuclear Information System (INIS)

Adams, N.G.; Smith, D.; Clary, D.C.

1985-01-01

A theory has been developed recently which predicts that the rate coefficients, k, for the reactions of ions with polar molecules at low temperatures will be much greater than the canonical value of 10 -9 cm 3 s -1 . The new theory indicates that k is greatest for low-lying rotational sates and increases rapidly with decreasing temperature. We refer to recent laboratory measurements which validate the theory, present calculated values of k for the reactions of H + 3 ions with several polar molecules, and discuss their significance to interstellar chemistry. For the reactions of ions with molecules having large dipole moments, we recommend that k values as large as 10 -7 cm 3 s -1 should be used in ion-chemical models of low-temperature interstellar clouds

Reaction rate of 24Mg(p,γ)25Al

International Nuclear Information System (INIS)

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

1999-01-01

The proton-capture reaction on 24 Mg has been investigated in the bombarding energy range of E 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, γ-ray partial widths and total widths (Γ p , Γ γ , and Γ) have been deduced. The present experimental information establishes the 24 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 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 24 Mg at low stellar temperatures are presented

General properties of astrophysical reaction rates in explosive nucleosynthesis

International Nuclear Information System (INIS)

Rauscher, Thomas

2013-01-01

Fundamental differences in the prediction of reaction rates with intermediate and heavy target nuclei compared to the ones with light nuclei are discussed, with special emphasis on stellar modifications of the rates. Ground and excited state contributions to the stellar rates are quantified, deriving a linear weighting of excited state contributions despite of a Boltzmann population of the nuclear states. A Coulomb suppression effect of the excited state contributions is identified, acting against the usual Q-value rule in some reactions. The proper inclusion of experimental data in revised stellar rates is shown, containing revised uncertainties. An application to the s-process shows that the actual uncertainties in the neutron capture rates are larger than would be expected from the experimental errors alone. Sensitivities of reaction rates and cross sections are defined and their application in reaction studies is discussed. The conclusion provides a guide to experiment as well as theory on how to best improve the rates used in astrophysical simulations and how to assess their uncertainties.

Calculating the Rate of Senescence From Mortality Data

DEFF Research Database (Denmark)

Koopman, Jacob J E; Rozing, Maarten P; Kramer, Anneke

2016-01-01

, they do not fit mortality rates at young and old ages. Therefore, we developed a method to calculate senescence rates from the acceleration of mortality directly without modeling the mortality rates. We applied the different methods to age group-specific mortality data from the European Renal Association......, the rate of senescence can be calculated directly from non-modeled mortality rates, overcoming the disadvantages of an indirect estimation based on modeled mortality rates....

Measurement of activation reaction rate distributions in a lead assembly bombarded with 500-MeV protons

CERN Document Server

Takada, H; Sasa, T; Tsujimoto, K; Yasuda, H

2000-01-01

Reaction rate distributions of various activation detectors such as the /sup nat/Ni(n, x)/sup 58/Co, /sup 197/Au(n,2n)/sup 196/Au, and /sup 197/Au(n,4n)/sup 194/Au reactions were measured to study the production and the transport of spallation neutrons in a lead assembly bombarded with protons of 500 MeV. The measured data were analyzed with the nucleon-meson transport code NMTC/JAERI combined with the MCNP4A code using the nuclide production cross sections based on the JENDL Dosimetry File and those calculated with the ALICE-F code. It was found that the NMTC/JAERI-MCNP4A calculations agreed well with the experiments for the low-energy-threshold reaction of /sup nat/Ni(n, x)/sup 58/Co. With the increase of threshold energy, however, the calculation underestimated the experiments, especially above 20 MeV. The reason for the disagreement can be attributed to the underestimation of the neutron yield in the tens of mega-electron-volt regions by the NMTC/JAERI code. (32 refs).

Systematic comparison of ISOLDE-SC yields with calculated in-target production rates

International Nuclear Information System (INIS)

Lukic, S.; Gevaert, F.; Kelic, A.; Ricciardi, M.V.; Schmidt, K.H.; Yordanov, O.

2006-02-01

Recently, a series of dedicated inverse-kinematics experiments performed at GSI, Darmstadt, has brought an important progress in our understanding of proton and heavy-ion induced reactions at relativistic energies. The nuclear reaction code ABRABLA that has been developed and benchmarked against the results of these experiments has been used to calculate nuclide production cross sections at different energies and with different targets and beams. These calculations are used to estimate nuclide production rates by protons in thick targets, taking into account the energy loss and the attenuation of the proton beam in the target, as well as the low-energy fission induced by the secondary neutrons. The results are compared to the yields of isotopes of various elements obtained from different targets at CERN-ISOLDE with 600 MeV protons, and the overall extraction efficiencies are deduced. The dependence of these extraction efficiencies on the nuclide half-life is found to follow a simple pattern in many different cases. A simple function is proposed to parameterize this behavior in a way that quantifies the essential properties of the extraction efficiency for the element and the target - ion-source system in question. (orig.)

Use of shell model calculations in R-matrix studies of neutron-induced reactions

International Nuclear Information System (INIS)

Knox, H.D.

1986-01-01

R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)

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.

Measurement of key resonances for the 24Al(p ,γ )25Si reaction rate using in-beam γ -ray spectroscopy

Science.gov (United States)

Longfellow, B.; Gade, A.; Brown, B. A.; Richter, W. A.; Bazin, D.; Bender, P. C.; Bowry, M.; Elman, B.; Lunderberg, E.; Weisshaar, D.; Williams, S. J.

2018-05-01

Energy levels and branching ratios for the rp-process nucleus 25Si were determined from the reactions 9Be(26Si,25Si)X and 9Be(25Al,25Si)X using in-beam γ -ray spectroscopy with both high-efficiency and high-resolution detector arrays. Proton-unbound states at 3695(14) and 3802(11) keV were identified and assigned tentative spins and parities based on comparison to theory and the mirror nucleus. The 24Al(p ,γ )25Si reaction rate was calculated using the experimental states and states from charge-dependent USDA and USDB shell-model calculations with downward shifts of the 1 s1 /2 proton orbital to account for the observed Thomas-Ehrman shift, leading to a factor of 10-100 increase in rate for the temperature region of 0.22 GK as compared to a previous calculation. These shifts may be applicable to neighboring nuclei, impacting the proton capture rates in this region of the chart.

Measurement of the 2H(7Be, 6Li)3He reaction rate and its contribution to the primordial lithium abundance

Science.gov (United States)

Li, Er-Tao; Li, Zhi-Hong; Yan, Sheng-Quan; Su, Jun; Guo, Bing; Li, Yun-Ju; Wang, You-Bao; Lian, Gang; Zeng, Sheng; Chen, Si-Zhe; Ma, Shao-Bo; Li, Xiang-Qing; He, Cao; Sun, Hui-Bin; Liu, Wei-Ping

2018-04-01

In the standard Big Bang nucleosynthesis (SBBN) model, the lithium puzzle has attracted intense interest over the past few decades, but still has not been solved. Conventionally, the approach is to include more reactions flowing into or out of lithium, and study the potential effects of those reactions which were not previously considered. 7Be(d, 3He)6Li is a reaction that not only produces 6Li but also destroys 7Be, which decays to 7Li, thereby affecting 7Li indirectly. Therefore, this reaction could alleviate the lithium discrepancy if its reaction rate is sufficiently high. However, there is not much information available about the 7Be(d, 3He)6Li reaction rate. In this work, the angular distributions of the 7Be(d, 3He)6Li reaction are measured at the center of mass energies E cm = 4.0 MeV and 6.7 MeV with secondary 7Be beams for the first time. The excitation function of the 7Be(d, 3He)6Li reaction is first calculated with the computer code TALYS and then normalized to the experimental data, then its reaction rate is deduced. A SBBN network calculation is performed to investigate its influence on the 6Li and 7Li abundances. The results show that the 7Be(d, 3He)6Li reaction has a minimal effect on 6Li and 7Li because of its small reaction rate. Therefore, the 7Be(d, 3He)6Li reaction is ruled out by this experiment as a means of alleviating the lithium discrepancy. Supported by National Natural Science Foundation of China (11375269, 11505117, 11490560, 11475264, 11321064), Natural Science Foundation of Guangdong Province (2015A030310012), 973 program of China (2013CB834406) and National key Research and Development Province (2016YFA0400502)

Parameters calculation of a shielding experiment and evaluation of calculation methodology

International Nuclear Information System (INIS)

Gavazza, S.; Otto, A.C.; Gomes, I.C.; Maiorino, J.R.

1986-01-01

In this text is carried out the evaluation of radiation transport methodology, comparying the calculated reactions and dose rates, for neutrons and gamma-rays, with the experimental measurements obtained on iron shield, irradiated in YAYOI reactor. Were employed the ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system for generation of cross sections, collapsed by the ANISN code. The transport calculation were made by using the DOT 3.5 code, adjusting the spectrum of the iron shield boundary source to the reactions and dose rates, measured at the beginning of shield. The distributions calculated for neutrons and gamma-rays, on iron shield, presented coherence with the experimental measurements. (Author) [pt

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.

Ab Initio Calculations Of Light-Ion Reactions

International Nuclear Information System (INIS)

Navratil, P.; Quaglioni, S.; Roth, R.; Horiuchi, W.

2012-01-01

The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

Dose rate calculations for a reconnaissance vehicle

International Nuclear Information System (INIS)

Grindrod, L.; Mackey, J.; Salmon, M.; Smith, C.; Wall, S.

2005-01-01

A Chemical Nuclear Reconnaissance System (CNRS) has been developed by the British Ministry of Defence to make chemical and radiation measurements on contaminated terrain using appropriate sensors and recording equipment installed in a land rover. A research programme is under way to develop and validate a predictive capability to calculate the build-up of contamination on the vehicle, radiation detector performance and dose rates to the occupants of the vehicle. This paper describes the geometric model of the vehicle and the methodology used for calculations of detector response. Calculated dose rates obtained using the MCBEND Monte Carlo radiation transport computer code in adjoint mode are presented. These address the transient response of the detectors as the vehicle passes through a contaminated area. Calculated dose rates were found to agree with the measured data to be within the experimental uncertainties, thus giving confidence in the shielding model of the vehicle and its application to other scenarios. (authors)

Statistical model calculation of fission isomer excitation functions in (n,n') and (n,γ) reactions

International Nuclear Information System (INIS)

Chatterjee, A.; Athougies, A.L.; Mehta, M.K.

1977-01-01

A statistical model developed by Britt and others (1971, 1973) to analyze isomer excitation functions in spallation type reactions like (α,2n) has been adopted in fission isomer calculations for (n,n') and (n,γ) reactions. Calculations done for 235 U(n,n')sup(238m)U and 235 U(n,γ)sup(236m)U reactions have been compared with experimental measurements. A listing of the computer program ISOMER using FORTRAN IV to calculate the isomer to prompt ratios is given. (M.G.B.)

STEEP4 code for computation of specific thermonuclear reaction rates from pointwise cross sections

International Nuclear Information System (INIS)

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

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

Science.gov (United States)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Pyrite oxidation in unsaturated aquifer sediments. Reaction stoichiometry and rate of oxidation

DEFF Research Database (Denmark)

Andersen, Martin Søgaard; Larsen, Flemming; Postma, Diederik Jan

2001-01-01

The oxidation of pyrite (FeS2) contained in unsaturated aquifer sediment was studied by sediment incubation in gas impermeable polymer laminate bags. Reaction progress was followed over a period of nearly 2 months by monitoring the gas composition within the laminate bag. The gas phase in the inc......The oxidation of pyrite (FeS2) contained in unsaturated aquifer sediment was studied by sediment incubation in gas impermeable polymer laminate bags. Reaction progress was followed over a period of nearly 2 months by monitoring the gas composition within the laminate bag. The gas phase...... in the incubation bags became depleted in O2 and enriched in CO2 and N2 and was interpreted as due to pyrite oxidation in combination with calcite dissolution. Sediment incubation provides a new method to estimate low rates of pyrite oxidation in unsaturated zone aquifer sediments. Oxidation rates of up to 9.4â10......-10 mol FeS2/gâs are measured, and the rates are only weakly correlated with the sediment pyrite content. The reactivity of pyrite, including the inhibition by FeOOH layers formed on its surface, apparently has a major effect on the rate of oxidation. The code PHREEQC 2.0 was used to calculate...

BAYESIAN ESTIMATION OF THERMONUCLEAR REACTION RATES

Energy Technology Data Exchange (ETDEWEB)

Iliadis, C.; Anderson, K. S. [Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3255 (United States); Coc, A. [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), CNRS/IN2P3, Univ. Paris-Sud, Université Paris–Saclay, Bâtiment 104, F-91405 Orsay Campus (France); Timmes, F. X.; Starrfield, S., E-mail: iliadis@unc.edu [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1504 (United States)

2016-11-01

The problem of estimating non-resonant astrophysical S -factors and thermonuclear reaction rates, based on measured nuclear cross sections, is of major interest for nuclear energy generation, neutrino physics, and element synthesis. Many different methods have been applied to this problem in the past, almost all of them based on traditional statistics. Bayesian methods, on the other hand, are now in widespread use in the physical sciences. In astronomy, for example, Bayesian statistics is applied to the observation of extrasolar planets, gravitational waves, and Type Ia supernovae. However, nuclear physics, in particular, has been slow to adopt Bayesian methods. We present astrophysical S -factors and reaction rates based on Bayesian statistics. We develop a framework that incorporates robust parameter estimation, systematic effects, and non-Gaussian uncertainties in a consistent manner. The method is applied to the reactions d(p, γ ){sup 3}He, {sup 3}He({sup 3}He,2p){sup 4}He, and {sup 3}He( α , γ ){sup 7}Be, important for deuterium burning, solar neutrinos, and Big Bang nucleosynthesis.

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.

Capture and photonuclear reaction rates involving charged-particles: Impacts of nuclear ingredients and future measurement on ELI-NP

Science.gov (United States)

Xu, Y.; Goriely, S.; Balabanski, D. L.; Chesnevskaya, S.; Guardo, G. L.; La Cognata, M.; Lan, H. Y.; Lattuada, D.; Luo, W.; Matei, C.

2018-05-01

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 impact of nuclear ingredients, especially the nuclear potential, level density and strength function, to the astrophysical re-action rates of (p,γ), (α,γ), (γ,p), and (γ,α) reactions are systematically studied. The calculations are performed basad on the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12≤Z≤110. In particular, both of the Wood-Saxon potential and the microscopic folding potential are taken into account. It is found that both the capture and photonuclear reaction rates are very sensitive to the nuclear potential, thus 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.

Updates to In-Line Calculation of Photolysis Rates

Science.gov (United States)

How photolysis rates are calculated affects ozone and aerosol concentrations predicted by the CMAQ model and the model?s run-time. The standard configuration of CMAQ uses the inline option that calculates photolysis rates by solving the radiative transfer equation for the needed ...

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.

Linear cascade calculations of matrix due to neutron-induced nuclear reactions

International Nuclear Information System (INIS)

Avila, Ricardo E

2000-01-01

A method is developed to calculate the total number of displacements created by energetic particles resulting from neutron-induced nuclear reactions. The method is specifically conceived to calculate the damage in lithium ceramics by the 6L i(n, α)T reaction. The damage created by any particle is related to that caused by atoms from the matrix recoiling after collision with the primary particle. An integral equation for that self-damage is solved by interactions, using the magic stopping powers of Ziegler, Biersack and Littmark. A projectile-substrate dependent Kinchin-Pease model is proposed, giving and analytic approximation to the total damage as a function of the initial particle energy (au)

Rate Coefficients for the OH + (CHO)2 (Glyoxal) Reaction Between 240 and 400 K

Science.gov (United States)

Feierabend, K. J.; Talukdar, R. K.; Zhu, L.; Ravishankara, A. R.; Burkholder, J. B.

2006-12-01

Glyoxal (CHO)2, the simplest dialdehyde, is an end product formed in the atmospheric oxidation of biogenic hydrocarbons, for example, isoprene. As such, glyoxal plays a role in regional air quality and ozone production in certain locations. Glyoxal is lost in the atmosphere via UV photolysis and reaction with OH. However, the currently available rate coefficient data for the OH + glyoxal reaction is limited to a single room- temperature measurement made using the relative rate method. A determination of the rate coefficient temperature dependence is therefore needed for a more complete interpretation of the atmospheric processing of glyoxal. This study reports the rate coefficient for the OH + (CHO)2 reaction measured under pseudo- first-order conditions in OH ([(CHO)2] > 1000 [OH]0). OH radicals were produced using 248 nm pulsed laser photolysis of H2O2 or HNO3 and detected by pulsed laser induced fluorescence. The concentration of glyoxal in the reactor was determined using three independent techniques; gas flow rates as well as in situ UV and IR absorption. The total pressure in the reactor was varied from 40 to 300 Torr (He), and the rate coefficient was found to be independent of pressure over the temperature range studied. The rate coefficient exhibits a negative temperature dependence between 240 and 400 K consistent with the dependence previously observed for many other aldehydes. Our room-temperature rate coefficient is smaller than the relative rate value that is currently recommended for use in atmospheric model calculations. Our measured rate coefficients are discussed with respect to those for other aldehydes. The atmospheric implications of our work will also be discussed.

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 ...

Combustion modeling and kinetic rate calculations for a stoichiometric cyclohexane flame. 1. Major reaction pathways.

Science.gov (United States)

Zhang, Hongzhi R; Huynh, Lam K; Kungwan, Nawee; Yang, Zhiwei; Zhang, Shaowen

2007-05-17

The Utah Surrogate Mechanism was extended in order to model a stoichiometric premixed cyclohexane flame (P = 30 Torr). Generic rates were assigned to reaction classes of hydrogen abstraction, beta scission, and isomerization, and the resulting mechanism was found to be adequate in describing the combustion chemistry of cyclohexane. Satisfactory results were obtained in comparison with the experimental data of oxygen, major products and important intermediates, which include major soot precursors of C2-C5 unsaturated species. Measured concentrations of immediate products of fuel decomposition were also successfully reproduced. For example, the maximum concentrations of benzene and 1,3-butadiene, two major fuel decomposition products via competing pathways, were predicted within 10% of the measured values. Ring-opening reactions compete with those of cascading dehydrogenation for the decomposition of the conjugate cyclohexyl radical. The major ring-opening pathways produce 1-buten-4-yl radical, molecular ethylene, and 1,3-butadiene. The butadiene species is formed via beta scission after a 1-4 internal hydrogen migration of 1-hexen-6-yl radical. Cascading dehydrogenation also makes an important contribution to the fuel decomposition and provides the exclusive formation pathway of benzene. Benzene formation routes via combination of C2-C4 hydrocarbon fragments were found to be insignificant under current flame conditions, inferred by the later concentration peak of fulvene, in comparison with benzene, because the analogous species series for benzene formation via dehydrogenation was found to be precursors with regard to parent species of fulvene.

49 CFR 1141.1 - Procedures to calculate interest rates.

Science.gov (United States)

2010-10-01

... the portion of the year covered by the interest rate. A simple multiplication of the nominal rate by... 49 Transportation 8 2010-10-01 2010-10-01 false Procedures to calculate interest rates. 1141.1... TRANSPORTATION BOARD, DEPARTMENT OF TRANSPORTATION RULES OF PRACTICE PROCEDURES TO CALCULATE INTEREST RATES...

Theoretical Time Dependent Thermal Neutron Spectra and Reaction Rates in H2O and D2O

International Nuclear Information System (INIS)

Purohit, S.N.

1966-04-01

The early theoretical and experimental time dependent neutron thermalization studies were limited to the study of the transient spectrum in the diffusion period. The recent experimental measurements of the time dependent thermal neutron spectra and reaction rates, for a number of moderators, have generated considerable interest in the study of the time dependent Boltzmann equation. In this paper we present detailed results for the time dependent spectra and the reaction rates for resonance detectors using several scattering models of H 2 O and D 2 O. This study has been undertaken in order to interpret the integral time dependent neutron thermalization experiments in liquid moderators which have been performed at the AB Atomenergi. The proton gas and the deuteron gas models are inadequate to explain the measured reaction rates in H 2 O and D 2 O. The bound models of Nelkin for H 2 O and of Butler for D 2 O give much better agreement with the experimental results than the gas models. Nevertheless, some disagreement between theoretical and experimental results still persists. This study also indicates that the bound model of Butler and the effective mass 3. 6 gas model of Brown and St. John give almost identical reaction rates. It is also surprising to note that the calculated reaction rate for Cd for the Butler model appears to be in better agreement with the experimental results of D 2 O than of the Nelkin model with H 2 O experiments. The present reaction rate studies are sensitive enough so as to distinguish between the gas model and the bound model of a moderator. However, to investigate the details of a scattering law (such as the effect of the hindered rotations in H 2 O and D 2 O and the weights of different dynamical modes) with the help of these studies would require further theoretical as well as experimental investigations. Theoretical results can be further improved by improving the source for thermal neutrons, the group structure and the scattering

Measurements of activation reaction rates in transverse shielding concrete exposed to the secondary particle field produced by intermediate energy heavy ions on an iron target

International Nuclear Information System (INIS)

Ogawa, T.; Morev, M.N.; Iimoto, T.; Kosako, T.

2012-01-01

Reaction rate distributions were measured inside a 60-cm thick concrete pile placed at the lateral position of a thick (stopping length) iron target that was bombarded with heavy ions, 400 MeV/u C and 800 MeV/u Si. Foils of aluminum and gold, as well as gold, tungsten and manganese covered with cadmium were inserted at various locations in the concrete pile to serve as activation detectors. Features of reaction rate distribution, such as the shape of the reaction rate profile, contribution of the neutrons from intra-nuclear cascade and that from evaporation to the activation reactions are determined by the analysis of measured reaction rates. The measured reaction rates were compared with those calculated with radiation transport simulation codes, FLUKA and PHITS, to verify their capability to predict induced activity. The simulated reaction rates agree with the experimental results within a factor of three in general. However, systematic discrepancies between simulated reaction rates and measured reaction rates attributed to the neutron source terms are observed.

Modular rate laws for enzymatic reactions: thermodynamics, elasticities and implementation.

Science.gov (United States)

Liebermeister, Wolfram; Uhlendorf, Jannis; Klipp, Edda

2010-06-15

Standard rate laws are a key requisite for systematically turning metabolic networks into kinetic models. They should provide simple, general and biochemically plausible formulae for reaction velocities and reaction elasticities. At the same time, they need to respect thermodynamic relations between the kinetic constants and the metabolic fluxes and concentrations. We present a family of reversible rate laws for reactions with arbitrary stoichiometries and various types of regulation, including mass-action, Michaelis-Menten and uni-uni reversible Hill kinetics as special cases. With a thermodynamically safe parameterization of these rate laws, parameter sets obtained by model fitting, sampling or optimization are guaranteed to lead to consistent chemical equilibrium states. A reformulation using saturation values yields simple formulae for rates and elasticities, which can be easily adjusted to the given stationary flux distributions. Furthermore, this formulation highlights the role of chemical potential differences as thermodynamic driving forces. We compare the modular rate laws to the thermodynamic-kinetic modelling formalism and discuss a simplified rate law in which the reaction rate directly depends on the reaction affinity. For automatic handling of modular rate laws, we propose a standard syntax and semantic annotations for the Systems Biology Markup Language. An online tool for inserting the rate laws into SBML models is freely available at www.semanticsbml.org. Supplementary data are available at Bioinformatics online.

Mass formula dependence of calculated spallation reaction product distributions

International Nuclear Information System (INIS)

Nishida, Takahiko; Nakahara, Yasuaki

1990-01-01

A new version of the spallation reaction simulation code NUCLEUS was developed by incorporating Uno and Yamada's mass formula. This version was used to calculate the distribution of products from the spallation of uranium nuclei by high-energy protons. The dependence of the distributions on the mass formula was examined by comparing the results with those from the original version, which is based on Cameron's mass formula and the mass table compiled by Wapstra et al. As regards the fission component of spallation products, the new version reproduces the reaction product data obtained from thin foil experiments much better, especially on the neutron excess side. (orig.) [de

The rating reliability calculator

Directory of Open Access Journals (Sweden)

Solomon David J

2004-04-01

Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.

Astrophysical Nuclear Reaction Rates in the Dense Metallic Environments

Science.gov (United States)

Kilic, Ali Ihsan

2017-09-01

Nuclear reaction rates can be enhanced by many orders of magnitude in dense and relatively cold astrophysical plasmas such as in white dwarfs, brown dwarfs, and giant planets. Similar conditions are also present in supernova explosions where the ignition conditions are vital for cosmological models. White dwarfs are compact objects that have both extremely high interior densities and very strong local magnetic fields. For the first time, a new formula has been developed to explain cross section and reaction rate quantities for light elements that includes not only the nuclear component but also the material dependence, magnetic field, and crystal structure dependency in dense metallic environments. I will present the impact of the developed formula on the cross section and reaction rates for light elements. This could have possible technological applications in energy production using nuclear fusion reactions.

Computer code PRECIP-II for the calculation of Zr-steam reaction

International Nuclear Information System (INIS)

Suzuki, Motoye; Kawasaki, Satoru; Furuta, Teruo

1978-06-01

The computer code PRECIP-II developed, a modification of S.Malang's SIMTRAN-I, is to calculate Zr-Steam reaction under LOCA conditions. Improved are the following: 1. treatment of boundary conditions at alpha/beta phase interface during temperature decrease. 2. method of time-mesh control. 3. number of input-controllable parameters, and output format. These improvements made possible physically reasonable calculations for an increased number of temperature history patterns, including the cladding temperature excursion assumed during LOCA. Calculations were made along various transient temperature histories, with the parameters so modified as to enable fitting of numerical results of weight gain, oxide thickness and alpha phase thickness in isothermal reactions to the experimental data. Then the computed results were compared with the corresponding experimental values, which revealed that most of the differences lie within +-10%. Slow cooling effect on ductility change of Zircaloy-4 was investigated with some of the oxidized specimens by a ring compression test; the effect is only slight. (auth.)

Reactivity and reaction rate ratio changes with moderator voidage in a light water high converter reactor lattice

International Nuclear Information System (INIS)

Chawla, R.; Gmuer, K.; Hager, H.; Seiler, R.

1986-01-01

Integral reaction rate ratios and other k ∞ related parameters have been measured in the first three cores of the experimental program on light water high converter reactor (LWHCR) test lattices in the PROTEUS reactor. The reference tight-pitch lattice consisted of two rod types, with an average fissile-plutonium enrichment of 6% and a fuel/moderator ratio of 2.0. The moderators were H 2 O, Dowtherm (simulating an H 2 O voidage of 42.5%), and air (100% void). Comparisons of the measured parameters have been made with calculational results based mainly on the use of two separate codes and their associated data libraries, namely, WIMS-D and EPRI-CPM. A reconstruction of individual components of the k-infinity void coefficient has been carried out on the basis of the measured changes with voidage of the various reaction rate ratios, as well as of k-infinity itself. The subsequent more detailed comparisons between experiment and calculation should provide a useful basis for resolving the conflicting calculational results that have been reported in the past for the void coefficient characteristics of LWHCRs. (author)

Mass transfer with complex reversible chemical reactions. II: Parallel reversible chemical reactions

NARCIS (Netherlands)

Versteeg, Geert; van Beckum, F.P.H.; Kuipers, J.A.M.; van Swaaij, Willibrordus Petrus Maria

1990-01-01

An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

Mass transfer with complex reversible chemical reactions. II: parallel reversible chemical reactions

NARCIS (Netherlands)

Versteeg, G.F.; Kuipers, J.A.M.; Beckum, van F.P.H.; van Swaaij, W.P.M.

1990-01-01

An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

Diffusion-controlled reaction. V. Effect of concentration-dependent diffusion coefficient on reaction rate in graft polymerization

International Nuclear Information System (INIS)

Imre, K.; Odian, G.

1979-01-01

The effect of diffusion on radiation-initiated graft polymerization has been studied with emphasis on the single- and two-penetrant cases. When the physical properties of the penetrants are similar, the two-penetrant problems can be reduced to the single-penetrant problem by redefining the characteristic parameters of the system. The diffusion-free graft polymerization rate is assumed to be proportional to the upsilon power of the monomer concentration respectively, and, in which the proportionality constant a = k/sub p/R/sub i//sup w//k/sub t//sup z/, where k/sub p/ and k/sub t/ are the propagation and termination rate constants, respectively, and R/sub i/ is the initiation rate. The values of upsilon, w, and z depend on the particular reaction system. The results of earlier work were generalized by allowing a non-Fickian diffusion rate which predicts an essentially exponential dependence on the monomer concentration of the diffusion coefficient, D = D 0 [exp(deltaC/M)], where M is the saturation concentration. A reaction system is characterized by the three dimensionless parameters, upsilon, delta, and A = (L/2)[aM/sup (upsilon--1)//D 0 ]/sup 1/2/, where L is the polymer film thickness. Graft polymerization tends to become diffusion controlled as A increases. Larger values of delta and ν cause a reaction system to behave closer to the diffusion-free regime. Transition from diffusion-free to diffusion-controlled reaction involves changes in the dependence of the reaction rate on film thickness, initiation rate, and monomer concentration. Although the diffusion-free rate is w order in initiation rate, upsilon order in monomer, and independent of film thickness, the diffusion-controlled rate is w/2 order in initiator rate and inverse first-order in film thickness. Dependence of the diffusion-controlled rate on monomer is dependent in a complex manner on the diffusional characteristics of the reaction system. 11 figures, 4 tables

Implications of imprecision in kinetic rate data for photochemical model calculations

Energy Technology Data Exchange (ETDEWEB)

Stewart, R.W.; Thompson, A.M. [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center

1997-12-31

Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.

Implications of imprecision in kinetic rate data for photochemical model calculations

Energy Technology Data Exchange (ETDEWEB)

Stewart, R W; Thompson, A M [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center

1998-12-31

Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.

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.

Capture and photonuclear reaction rates involving charged-particles: Impacts of nuclear ingredients and future measurement on ELI-NP

Directory of Open Access Journals (Sweden)

Xu Y.

2018-01-01

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 impact of nuclear ingredients, especially the nuclear potential, level density and strength function, to the astrophysical re-action rates of (p,γ, (α,γ, (γ,p, and (γ,α reactions are systematically studied. The calculations are performed basad on the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12≤Z≤110. In particular, both of the Wood-Saxon potential and the microscopic folding potential are taken into account. It is found that both the capture and photonuclear reaction rates are very sensitive to the nuclear potential, thus 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.

Calculation of thermodynamic equilibrium for reactions of plutonium with air

International Nuclear Information System (INIS)

Zou Lexi; Sun Ying; Luo Deli; Xue Weidong; Zhu Zhenghe; Wang Rong

2000-01-01

There are six independent component with 4 chemical elements, i.e. PuH 2.7 (s), PuN(s), Pu 2 O 3 (s), N 2 (g) and H 2 (g), therefore, the system described involves of 2 independent reactions, both ΔG degree << O. The mass balances calculated for gas and solid phases are in good agreement with those of experimental, indicating the chemical equilibrium is nearly approached. So, it is believed that the reaction ratio of plutonium hydride with air is extremely rapid. The results are meaningful to the storage of plutonium

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.

Calculation of the Reaction Cross Section for Several Actinides

International Nuclear Information System (INIS)

Hambsch, Franz-Josef; Oberstedt, Stephan; Vladuca, Gheorghita; Tudora, Anabella; Filipescu, Dan

2005-01-01

New, self-consistent, neutron-induced reaction cross-section calculations for 235,238U, 237Np, and 231,232,233Pa have been performed. The statistical model code STATIS was extended to take into account the multi-modality of the fission process. The three most dominant fission modes, the two asymmetric standard I (S1) and standard II (S2) modes, and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for these modes in 235,238U(n,f) and 237Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235U(n,f) and 233Pa(n,f), the calculations being made up to 50 MeV and 20 MeV incident neutron energy, respectively, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes.As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged

Fair and Reasonable Rate Calculation Data -

Data.gov (United States)

Department of Transportation — This dataset provides guidelines for calculating the fair and reasonable rates for U.S. flag vessels carrying preference cargoes subject to regulations contained at...

REACLIB: A Reaction Rate Library for the Era of Collaborative Science

Science.gov (United States)

Meisel, Zachary

2008-10-01

Thermonuclear reaction rates and weak decay rates are of great importance to modern nuclear astrophysics. They are critical in the study of many topics such as Big Bang Nucleosynthesis, X-ray bursts, Supernovae, and S-process element formation, among others. The Joint Institute for Nuclear Astrophysics (JINA) has been created to increase connectivity amongst nuclear astrophysicists in our modern age of highly collaborative science. Within JINA there has been an effort to create a frequently updated and readily accessible database of thermonuclear reactions and weak decay rates. This database is the REACLIB library, which can be accessed at the web address: http://www.nscl.msu.edu/˜nero/db/. Here I will discuss the JINA REACLIB Project, including a new procedure to fit reaction rates as a function of temperature that takes full advantage of physicality. With these updated reaction rates, astrophysical modelers will no longer have to worry about the adverse effects of using obsolete reaction rate libraries lacking physical behavior.

Thermonuclear reaction rate of 17O(p,γ)18F

International Nuclear Information System (INIS)

Fox, C.; Iliadis, C.; Champagne, A.E.; Fitzgerald, R.P.; Longland, R.; Newton, J.; Pollanen, J.; Runkle, R.

2005-01-01

The 17 O(p,γ) 18 F and 17 O(p,α) 14 N reactions have a profound influence on hydrogen-burning nucleosynthesis in a number of stellar sites, including red giants, asymptotic giant branch (AGB) stars, massive stars, and classical novae. Previously evaluated thermonuclear rates for both reactions carry large uncertainties. We investigated the proton-capture reaction on 17 O in the bombarding energy range of E p lab = 180-540 keV. We observed a previously undiscovered resonance at E R lab = 193.2 ± 0.9 keV. The resonance strength amounts to (ωγ) pγ (1.2±0.2)x10 -6 eV. With this value, the uncertainties of the 17 O(p,γ) 18 F reaction rates are reduced by orders of magnitude in the peak temperature range of classical novae (T=0.1-0.4 GK). We also report on a reevaluation of the 17 O(p,γ) 18 F reaction rates at lower temperatures that are pertinent to red giants, AGB stars, or massive stars. The present work establishes the 17 O(p,γ) 18 F reaction rates over a temperature range of T= 0.01-1.5 GK with statistical uncertainties of 10-50%. The new recommended reaction rates deviate from the previously accepted values by an order of magnitude around T≅0.2 GK and by factors of 2-3 at T < 0.1 GK

Atmospheric reaction of Cl + methacrolein: a theoretical study on the mechanism, and pressure- and temperature-dependent rate constants.

Science.gov (United States)

Sun, Cuihong; Xu, Baoen; Zhang, Shaowen

2014-05-22

Methacrolein is a major degradation product of isoprene, the reaction of methacrolein with Cl atoms may play some roles in the degradation of isoprene where these species are relatively abundant. However, the energetics and kinetics of this reaction, which govern the reaction branching, are still not well understood so far. In the present study, two-dimensional potential energy surfaces were constructed to analyze the minimum energy path of the barrierless addition process between Cl and the C═C double bond of methacrolein, which reveals that the terminal addition intermediate is directly formed from the addition reaction. The terminal addition intermediate can further yield different products among which the reaction paths abstracting the aldehyde hydrogen atom and the methyl hydrogen atom are dominant reaction exits. The minimum reaction path for the direct aldehydic hydrogen atom abstraction is also obtained. The reaction kinetics was calculated by the variational transition state theory in conjunction with the master equation method. From the theoretical model we predicted that the overall rate constant of the Cl + methacrolein reaction at 297 K and atmospheric pressure is koverall = 2.3× 10(-10) cm(3) molecule(-1) s(-1), and the branching ratio of the aldehydic hydrogen abstraction is about 12%. The reaction is pressure dependent at P pressure limit at about 100 Torr. The calculated results could well account for the experimental observations.

Effective reaction rates in diffusion-limited phosphorylation-dephosphorylation cycles

Science.gov (United States)

Szymańska, Paulina; Kochańczyk, Marek; Miekisz, 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.

Carrying out thermodynamic calculations and definition of the main reactions of decomposition of vapours of ethyl alcohol

International Nuclear Information System (INIS)

Sechin, A I; Kyrmakova, O S; Ivanova, T A

2015-01-01

Thermodynamic opportunities of course of chemical reactions of decomposition of the vapors of ethyl alcohol necessary at development of devices where these reactions will take place are considered. The entalpiyny method of calculation of constants of balance of probable chemical reactions is given in the Excel editor. Independent reactions of process of oxidation are defined. By result of thermodynamic calculation of each reaction schedules of dependence of a constant of balance on environment temperature from which follows are constructed that one reactions proceed until the end of aside formation of the final products, and others are improbable or impossible. The analysis of the received results shows that reactions of oxidation will successfully proceed in the established directions, and for an intensification of process of decomposition it is necessary to provide a supply of some energy which quantity will be sufficient for oxidation of vapors of ethyl alcohol. Results of calculations showed good convergence with programs of thermodynamic calculations like 'Aster - 4' and 'TERRA'. (paper)

APPLE-3: improvement of APPLE for neutron and gamma-ray flux, spectrum and reaction rate plotting code, and of its code manual

International Nuclear Information System (INIS)

Kawasaki, Hiromitu; Maki, Koichi; Seki, Yasushi.

1991-03-01

A code APPLE was produced in 1976 for calculating and plotting tritium breeding ratio and tritium production rate distributions. That code was improved as 'APPLE-2' in 1982, to calculate and plot not only tritium breeding ratio but also distributions of neutron and gamma-ray fluxes, their spectra, nuclear heating rates and other reaction rates, and dose rate distributions during operation and after shutdown in 1982. The code APPLE-2 can calculate and plot these nuclear properties derived from neutron and gamma-ray fluxes by ANISN (one dimensional transport code), DOT3.5 (two dimensional transport code) and MORSE (three dimensional Monte Carlo code). We revised the code APPLE-2 as 'APPLE-3' by adding many functions to the APPLE-2 code in accordance with users' requirements proposed in recent progress of fusion reaction nuclear design. With minor modification of APPLE-2, a number of inconsistencies have been found between the code manual and the input data in the code. In the present report, the new functions added to APPLE-2 and improved users' manual are explained. (author)

Proton-transfer reactions in ionized gases

International Nuclear Information System (INIS)

Stiller, W.; Schmidt, R.; Schuster, R.

1985-01-01

Ion-molecule reactions play an important role in various radiolytic processes, e.g. gas-pulse radiolysis, environmental research. For a discussion of mechanisms rate coefficients have to be assessed. Here gas-phase rate coefficients of ion-(polar) molecule reactions are calculated using the ideas of interaction potentials, reactive cross-sections and distribution functions of the translational energies of both the reactants (ions I, molecules M). The starting point of our approach, directed especially to gas-phase proton-transfer reactions, is the idea that the rate coefficient k can be calculated as an ion-molecule capture-rate coefficient multiplied by a 'steric factor' representing the probability for proton transfer. Mutual capture of the reaction partners within a possible reaction zone is caused by the physical interaction between an ion and a polar molecule. A model is discussed. Results are presented. (author)

Calculation of total free energy yield as an alternative approach for predicting the importance of potential chemolithotrophic reactions in geothermal springs.

Science.gov (United States)

Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P

2012-08-01

To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs. © 2012 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.

Explore the reaction mechanism of the Maillard reaction: a density functional theory study.

Science.gov (United States)

Ren, Ge-Rui; Zhao, Li-Jiang; Sun, Qiang; Xie, Hu-Jun; Lei, Qun-Fang; Fang, Wen-Jun

2015-05-01

The mechanism of Maillard reaction has been investigated by means of density functional theory calculations in the gaseous phase and aqueous solution. The Maillard reaction is a cascade of consecutive and parallel reaction. In the present model system study, glucose and glycine were taken as the initial reactants. On the basis of previous experimental results, the mechanisms of Maillard reaction have been proposed, and the possibility for the formation of different compounds have been evaluated through calculating the relative energy changes for different steps of reaction under different pH conditions. Our calculations reveal that the TS3 in Amadori rearrangement reaction is the rate-determining step of Maillard reaction with the activation barriers of about 66.7 and 68.8 kcal mol(-1) in the gaseous phase and aqueous solution, respectively. The calculation results are in good agreement with previous studies and could provide insights into the reaction mechanism of Maillard reaction, since experimental evaluation of the role of intermediates in the Maillard reaction is quite complicated.

The inclusion of shadowing effect in the reaction-rates calculation

International Nuclear Information System (INIS)

Monteiro, M.A.M.

1990-03-01

A method for the Resonance Integral calculation in the fuel and moderator regions is presented including the Shadowing effect. This effect appears due to the presence of several fuel rods in a infinite moderator region. The method is based on the approximations to the J (ζ, β) function and theirs partial derivatives in relation to β. The dependence of the Resonance Integral in the J (ζ, β) comes from the rational approximation to the neutron escape probability. The final results are obtained in a very simple and fast way, and show the good accuracy of the method. (author)

Cross-section and rate coefficient calculation for electron impact excitation, ionisation and dissociation of H2 and OH molecules

International Nuclear Information System (INIS)

Riahi, R.; Ben Lakhdar, Z.; Teulet, Ph.; Gleizes, A.

2006-01-01

The weighted total cross-sections (WTCS) theory is used to calculate electron impact excitation, ionization and dissociation cross-sections and rate coefficients of OH, H 2 , OH + , H 2 + , OH - and H 2 - diatomic molecules in the temperature range 1500-15000 K. Calculations are performed for H 2 (X, B, C), OH(X, A, B), H 2 + (X), OH + (X, a, A, b, c), H 2 - (X) and OH - (X) electronic states for which Dunham coefficients are available. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. One and 2 temperatures (θ e and θ g respectively for electron and heavy particles kinetic temperatures) results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) a(θ b )exp(-c/θ). (authors)

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.

Theoretical calculation of n + {sup 59}Co reaction in energy region up to 100 MeV

Energy Technology Data Exchange (ETDEWEB)

Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)

1996-06-01

A set of neutron optical potential parameters for {sup 59}Co in energy region of 2{approx}100 MeV was obtained based on concerned experimental data. Various cross sections of n + {sup 59}Co reactions were calculated and predicted. The calculated results show that the activation products {sup 58,57}Co, {sup 59}Fe and {sup 56}Mn are main neutron monitor reaction products for n + {sup 59}Co reaction in energy range up to 100 MeV. {sup 54}Mn production reaction can be a promising neutron monitor reaction in the energy region from 30 to 100 MeV. (6 figs.).

Hydrogen isotope exchange reaction rates in tritium, hydrogen and deuterium mixed gases

International Nuclear Information System (INIS)

Uda, Tatsuhiko

1992-01-01

Hydrogen isotope exchange reaction rates in H 2 +T 2 , D 2 +T 2 and H 2 +D 2 +T 2 mixed gases, as induced by tritium decay and beta radiation, were experimentally measured by laser Raman spectrometry. Initially a glass cell was filled with T 2 gas to a pressure of 30-40 kPa, and an equivalent partial pressure of H 2 and/or D 2 was added. The first-order hydrogen isotope exchange reaction rates were 5.54x10 -2 h -1 for H 2 +T 2 mixed gas and 4.76x10 -2 h -1 for D 2 +T 2 . The actual HT producing rate was nearly equivalent to the rate of DT, but the reverse reaction rate of HT was faster than that of DT. The exchange reaction rates between H, D and T showed the isotope effect, HD>HT>DT. The hydrogen isotope exchange reaction rates observed were about twenty times larger than ion formation rates by beta radiation. This result suggests that a free radical chain reaction in hydrogen isotopes is occurring. (orig.)

Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.

Science.gov (United States)

Song, Lei; Kästner, Johannes

2016-10-26

Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of isocyanic acid on amorphous solid water surfaces to form formamide. The binding energy of HNCO on the ASW surface varies significantly between different binding sites, we found values between ∼0 and 100 kJ mol -1 . The barrier for the hydrogenation reaction is almost independent of the binding energy, though. We calculated tunneling rate constants of H + HNCO → NH 2 CO at temperatures down to 103 K combining QM/MM with instanton theory. Tunneling dominates the reaction at such low temperatures. The tunneling reaction is hardly accelerated by the amorphous solid water surface compared to the gas phase for this system, even though the activation energy of the surface reaction is lower than the one of the gas-phase reaction. Both the height and width of the barrier affect the tunneling rate in practice. Strong kinetic isotope effects were observed by comparing to rate constants of D + HNCO → NHDCO. At 103 K we found a KIE of 231 on the surface and 146 in the gas phase. Furthermore, we investigated the gas-phase reaction NH 2 + H 2 CO → NH 2 CHO + H and found it unlikely to occur at cryogenic temperatures. The data of our tunneling rate constants are expected to significantly influence astrochemical models.

Microscopic calculation of the molecular-nuclear D+D → sup(3)He+n and D+D → sup(3)H+p reactions at close to zero energies

International Nuclear Information System (INIS)

Frederico, T.; Groote, J.J. de; Hornos, J.E.; Hussein, M.S.

1990-11-01

Microscopic calculations of the astrophysically interesting reactions D+D→sup(3)He+n and D+D→sup(3)H+p are performed using nuclear reaction theory and Born-Oppenheimer type molecular calculation of the D+D initial stage. The sensitivity of the fusion rate to the behaviour of the D+D wave function at close to zero separation is assessed. Relevance of the results to the cold fusion problem is discussed. (author)

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.

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.

An effective rate equation approach to reaction kinetics in small volumes: theory and application to biochemical reactions in nonequilibrium steady-state conditions.

Science.gov (United States)

Grima, R

2010-07-21

Chemical master equations provide a mathematical description of stochastic reaction kinetics in well-mixed conditions. They are a valid description over length scales that are larger than the reactive mean free path and thus describe kinetics in compartments of mesoscopic and macroscopic dimensions. The trajectories of the stochastic chemical processes described by the master equation can be ensemble-averaged to obtain the average number density of chemical species, i.e., the true concentration, at any spatial scale of interest. For macroscopic volumes, the true concentration is very well approximated by the solution of the corresponding deterministic and macroscopic rate equations, i.e., the macroscopic concentration. However, this equivalence breaks down for mesoscopic volumes. These deviations are particularly significant for open systems and cannot be calculated via the Fokker-Planck or linear-noise approximations of the master equation. We utilize the system-size expansion including terms of the order of Omega(-1/2) to derive a set of differential equations whose solution approximates the true concentration as given by the master equation. These equations are valid in any open or closed chemical reaction network and at both the mesoscopic and macroscopic scales. In the limit of large volumes, the effective mesoscopic rate equations become precisely equal to the conventional macroscopic rate equations. We compare the three formalisms of effective mesoscopic rate equations, conventional rate equations, and chemical master equations by applying them to several biochemical reaction systems (homodimeric and heterodimeric protein-protein interactions, series of sequential enzyme reactions, and positive feedback loops) in nonequilibrium steady-state conditions. In all cases, we find that the effective mesoscopic rate equations can predict very well the true concentration of a chemical species. This provides a useful method by which one can quickly determine the

Determination of reaction rate constants for alkylation of 4-(p-nitrobenzyl) pyridine by different alkylating agents.

Science.gov (United States)

Walles, S A

1980-02-01

The rate constants have been determined for the reaction between some different alkylating agents and 4-(p-nitrobenzyl) pyridine (NBP) in methanol. These constants have been compared with those for alkylation of aniline in water. All the constants were lower in methanol than in water but in different degrees. The rate constants of the different alkylating agents have been calculated at a nucleophilic strength n=2. The genetic risk defined as the degree of alkylation of a nucleophile (n=2) is equivalent to the rate constant kn=2 and the target dose. The dependence of the genetic risk on the rate constant (kn=2) is discussed.

Investigation of (n, 2n) reaction and fission rates in iron-shielded uranium samples bombarded by 14.9 MeV neutrons

International Nuclear Information System (INIS)

Shani, G.

1976-01-01

The effect of the thickness of iron shielding on the (n, 2n) reaction rate in a fusion reactor (hybrid) blanket is investigated. The results are compared with the fission rate-dependence. Samples of natural uranium are irradiated with 14 MeV neutrons, with iron slabs of various thickness between the neutron generator target and the samples. Both reactions are threshold reactions but the fact that the 238 U (n, 2n) reaction threshold is at 6 MeV and that of fission is at 2 MeV makes the ratio between the two very much geometry-dependent. Two geometrical effects take place, the 1/r 2 and the build-up. While the build-up affects the (n, 2n) reaction rate, the fission rate is affected more by the 1/r 2 effect. The reason is that both elastic and inelastic scattering end up with neutrons with energy above fission threshold, while only elastic scattering brings high energy neutrons to the sample and causes (n, 2n) reaction. A comparison is made with calculated results where the geometrical effects do not exist. (author)

Impact ionisation rate calculations in wide band gap semiconductors

International Nuclear Information System (INIS)

Harrison, D.

1998-09-01

Calculations of band-to-band impact ionisation rates performed in the semi-classical Fermi's Golden Rule approximation are presented here for the semiconductors GaAs, In 0.53 Ga 0.47 As and Si 0.5 Ge 0.5 at 300K. The crystal band structure is calculated using the empirical pseudopotential method. To increase the speed with which band structure data at arbitrary k-vectors can be obtained, an interpolation scheme has been developed. Energies are quadratically interpolated on adapted meshes designed to ensure accuracy is uniform throughout the Brillouin zone, and pseudowavefunctions are quadratically interpolated on a regular mesh. Matrix elements are calculated from the pseudowavefunctions, and include the terms commonly neglected in calculations for narrow band gap materials and an isotropic approximation to the full wavevector and frequency dependent dielectric function. The numerical integration of the rate over all distinct energy and wavevector conserving transitions is performed using two different algorithms. Results from each are compared and found to be in good agreement, indicating that the algorithms are reliable. The rates for electrons and holes in each material are calculated as functions of the k-vector of the impacting carriers, and found to be highly anisotropic. Average rates for impacting carriers at a given energy are calculated and fitted to Keldysh-type expressions with higher than quadratic dependence of the rate on energy above threshold being obtained in all cases. The average rates calculated here are compared to results obtained by other workers, with reasonable agreement being obtained for GaAs, and poorer agreement obtained for InGaAs and SiGe. Possible reasons for the disagreement are investigated. The impact ionisation thresholds are examined and k-space and energy distributions of generated carriers are determined. The role of threshold anisotropy, variation in the matrix elements and the shape of the bands in determining

Reaction matrix calculation of 4He including Δ degrees of freedom

International Nuclear Information System (INIS)

Wakamatsu, Masashi.

1979-06-01

The effects of the Δ(3-3 resonance) components on the binding energy of 4 He are studied within the framework of the reaction matrix theory. In this approach, the Δ configurations in 4 He are introduced in terms of the NΔ transition potential by solving the reaction matrix equation and thus it goes beyond perturbation theory with the NΔ transition potential. Not only the two-body cluster energy but also the three-body cluster energy containing Δ configurations are calculated. (author)

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N{sub 2} case study

Energy Technology Data Exchange (ETDEWEB)

Lagana, Antonio; Faginas Lago, Noelia; Rampino, Sergio [Dipartimento di Chimica, Universita di Perugia, 06123 Perugia (Italy); Huarte-Larranaga, FermIn [Computer Simulation and Modeling Lab (CoSMoLab), Parc CientIfic de Barcelona, 08028 Barcelona (Spain); GarcIa, Ernesto [Departamento de Quimica Fisica, Universidad del PaIs Vasco, 01006 Vitoria (Spain)], E-mail: lagana05@gmail.com, E-mail: fhuarte@pcb.ub.es, E-mail: e.garcia@ehu.es

2008-10-15

Zero total angular momentum exact quantum calculations of the probabilities of the N+N{sub 2} reaction have been performed on the L3 potential energy surface having a bent transition state. This has allowed us to work out J-shifting estimates of the thermal rate coefficient based on the calculation of either detailed (state-to-state) or cumulative (multiconfiguration) probabilities. The results obtained are used to compare the numerical outcomes and the concurrent computational machineries of both quantum and semiclassical approaches as well as to exploit the potentialities of the J-shifting model. The implications of moving the barrier to reaction from the previously proposed collinear geometry of the LEPS to the bent one of L3 are also investigated by comparing the related detailed reactive probabilities.

Data and software for calculating neutron spectra from measured reaction rates

International Nuclear Information System (INIS)

Berzonis, M.A.; Bonbars, Kh.Ya.

1981-01-01

The information system SAIPS is presented, which allows the automated calculation of neutron spectra and the use of cross section libraries on EC type computers. The following programmes can be applied: SAND II, WINDOWS, CRYSTAL BALL, RFSP JUEL, etc. The system includes both cross section libraries established by means of the code mentioned and libraries recommended by several laboratories. (author)

Cross Sections Calculations of ( d, t) Nuclear Reactions up to 50 MeV

Science.gov (United States)

Tel, E.; Yiğit, M.; Tanır, G.

2013-04-01

In nuclear fusion reactions two light atomic nuclei fuse together to form a heavier nucleus. Fusion power is the power generated by nuclear fusion processes. In contrast with fission power, the fusion reaction processes does not produce radioactive nuclides. The fusion will not produce CO2 or SO2. So the fusion energy will not contribute to environmental problems such as particulate pollution and excessive CO2 in the atmosphere. Fusion powered electricity generation was initially believed to be readily achievable, as fission power had been. However, the extreme requirements for continuous reactions and plasma containment led to projections being extended by several decades. In 2010, more than 60 years after the first attempts, commercial power production is still believed to be unlikely before 2050. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. In the fusion reactor, tritium self-sufficiency must be maintained for a commercial power plant. Therefore, for self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. Working out the systematics of ( d, t) nuclear reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. Since the experimental data of charged particle induced reactions are scarce, self-consistent calculation and analyses using nuclear theoretical models are very important. In this study, ( d, t) cross sections for target nuclei 19F, 50Cr, 54Fe, 58Ni, 75As, 89Y, 90Zr, 107Ag, 127I, 197Au and 238U have been investigated up to 50 MeV deuteron energy. The excitation functions for ( d, t) reactions have been calculated by pre-equilibrium reaction mechanism. Calculation results have been also compared with the available measurements in

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.

Reactivity and reaction rate measurements in U--D2O lattices with coaxial fuel

International Nuclear Information System (INIS)

Pellarin, D.J.; Morris, B.M.

1976-12-01

Integral reaction rate parameters, intracell thermal neutron flux profiles, and material bucklings were measured for D 2 O-moderated uniform lattices in the exponential facility at the Savannah River Laboratory. Two different slightly enriched coaxial uranium fuel assemblies were examined over a wide range of triangular lattice pitches. Integral parameters are reported for inner and outer fuel separately providing data for a more detailed and rigorous comparison with computation than has been previously available. Results are compared with RAHAB calculations using ENDF/B-IV cross sections. Large discrepancies in agreement between calculation and experiment, outside of experimental errors and uncertainties in the input cross sections, probably result from the resonance capture models used by RAHAB

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.

EDITAR: a module for reaction rate editing and cross-section averaging within the AUS neutronics code system

International Nuclear Information System (INIS)

Robinson, G.S.

1986-03-01

The EDITAR module of the AUS neutronics code system edits one and two-dimensional flux data pools produced by other AUS modules to form reaction rates for materials and their constituent nuclides, and to average cross sections over space and energy. The module includes a Bsub(L) flux calculation for application to cell leakage. The STATUS data pool of the AUS system is used to enable the 'unsmearing' of fluxes and nuclide editing with minimal user input. The module distinguishes between neutron and photon groups, and printed reaction rates are formed accordingly. Bilinear weighting may be used to obtain material reactivity worths and to average cross sections. Bilinear weighting is at present restricted to diffusion theory leakage estimates made using mesh-average fluxes

MURLI, 1-D Flux, Reaction Rate in Cylindrical Geometry Thermal Reactor Lattice by Transport

International Nuclear Information System (INIS)

Huria, H.C.

1985-01-01

1 - Description of problem or function: MURLI is an integral transport theory code to calculate fluxes and reaction rates in one- dimensional cylindrical geometry lattice cells of a thermal reactor. For a specified buckling, it computes k-effective using few-group diffusion theory and a few-group collapsed set of Cross sections. The code can optionally be used to solve a first order differential equation for the number density of fissile, fertile and fission product nuclei as a function of time, and to recalculate fluxes, reaction rates and k-effective at different stages of burnup. A 27-group cross section data library is included. There are four pseudo-fission products each associated with the decay chains of plutonium and uranium isotopes in addition to Rh-105, Xe-135, Np-239, U-236, Am-241, Am-242 and Am-243. There is also data for one lumped pseudo-fission product. 2 - Method of solution: Multiple collision probabilities and escape probabilities are calculated for each cylindrical shell region assuming protons are born uniformly and isotropically over the entire region volume. The equations of integral transport theory can then be solved for neutron flux. The first order differential burnup equation is solved by a fourth order Runge-Kutta method. 3 - Restrictions on the complexity of the problem: There are maxima of 8 fissionable elements, 8 resonant elements, and 20 spatial regions

PRICE REACTION TO CORPORATE GOVERNANCE RATING ANNOUNCEMENTS AT THE ISTANBUL STOCK EXCHANGE

Directory of Open Access Journals (Sweden)

Aslıhan BOZCUK

2010-01-01

Full Text Available The purpose of this paper is to investigate the price reaction to corporate governance rating announcements at the Istanbul Stock Exchange and to identify the factors which could be driving the results. Using an event study analysis framework, the cumulative abnormal returns (AR are calculated for various event windows surrounding the announcement day for each firm. The average AR is 0.5% on announcement day, followed by all positive average cumulative ARs for the next 18 days following the announcement. In the multivariate regression analysis, a number of variables are used to proxy for factors suggested as relevant by the agency theory and the corporate governance literature; such as the size of the Audit Committee, the size of the Board of Directors, Corporate Governance Rating of each firm, number of non-executive members on the board, percentage of firm’s stock traded on the market, number of blockholders, family ownership, the price-earnings ratio, the market-to-book ratio and firm size. Audit committee size (P: 0.012 and board size (P: 0.043 together explained 32% of the variation in announcement day returns (F: 5.215, P: 0.018. Surprisingly, the corporate governance rating per se was not found to be significant. Overall, the price reaction on announcement day tends to be higher for firms with larger boards and smaller audit committees.

Constraining astrophysical reaction rates: using the storage rings at FAIR/GSI

Science.gov (United States)

Langer, Christoph; Glorius, Jan; Slavkovská, Zuzana; Litvinov, Sergey; Litvinov, Yuri A.; Reifarth, René

2018-01-01

Ion optical calculations for a storage ring at the present GSI facility for direct proton-induced reactions relevant for different astrophysical processes are presented. As an example case, the 59Cu(p,γ) and 59Cu(p,α) reactions are shown. The branching of these two reactions is important in X-ray burst scenarios, since it determines the breakout out of the major 56Ni waiting point.

The calculation of dose rates from rectangular sources

International Nuclear Information System (INIS)

Hartley, B.M.

1998-01-01

A common problem in radiation protection is the calculation of dose rates from extended sources and irregular shapes. Dose rates are proportional to the solid angle subtended by the source at the point of measurement. Simple methods of calculating solid angles would assist in estimating dose rates from large area sources and therefore improve predictive dose estimates when planning work near such sources. The estimation of dose rates is of particular interest to producers of radioactive ores but other users of bulk radioactive materials may have similar interest. The use of spherical trigonometry can assist in determination of solid angles and a simple equation is derived here for the determination of the dose at any distance from a rectangular surface. The solid angle subtended by complex shapes can be determined by modelling the area as a patchwork of rectangular areas and summing the solid angles from each rectangle. The dose rates from bags of thorium bearing ores is of particular interest in Western Australia and measured dose rates from bags and containers of monazite are compared with theoretical estimates based on calculations of solid angle. The agreement is fair but more detailed measurements would be needed to confirm the agreement with theory. (author)

BIG-10 fission product generation and reaction rates

International Nuclear Information System (INIS)

Rogers, J.W.

1976-01-01

Fission product generation rates for high quality fission foils and reaction rates of nonfission foils have been measured by gamma ray activation analyses. These foils were irradiated in the BIG-10 facility and the activities were measured by NaI counting techniques

The Investors- Reaction to Investment Rating Change Announcements

OpenAIRE

Chih-Hsiang Chang; Liang-Chien Lee; Shu-Ling Wu

2012-01-01

This study investigates the investors- behavioral reaction to the investment rating change announcements from the views of behavioral finance. The empirical results indicate that self-interest does affect the intention of securities firms to release investment ratings for individual stocks. In addition, behavioral pitfalls are also found in the response of retail investors to investment rating change announcements.

Substep methods for burnup calculations with Bateman solutions

International Nuclear Information System (INIS)

Isotalo, A.E.; Aarnio, P.A.

2011-01-01

Highlights: → Bateman solution based depletion requires constant microscopic reaction rates. → Traditionally constant approximation is used for each depletion step. → Here depletion steps are divided to substeps which are solved sequentially. → This allows piecewise constant, rather than constant, approximation for each step. → Discretization errors are almost completely removed with only minor slowdown. - Abstract: When material changes in burnup calculations are solved by evaluating an explicit solution to the Bateman equations with constant microscopic reaction rates, one has to first predict the development of the reaction rates during the step and then further approximate these predictions with their averages in the depletion calculation. Representing the continuously changing reaction rates with their averages results in some error regardless of how accurately their development was predicted. Since neutronics solutions tend to be computationally expensive, steps in typical calculations are long and the resulting discretization errors significant. In this paper we present a simple solution to reducing these errors: the depletion steps are divided to substeps that are solved sequentially, allowing finer discretization of the reaction rates without additional neutronics solutions. This greatly reduces the discretization errors and, at least when combined with Monte Carlo neutronics, causes only minor slowdown as neutronics dominates the total running time.

Atmospheric reactions of methylcyclohexanes with Cl atoms and OH radicals: determination of rate coefficients and degradation products.

Science.gov (United States)

Ballesteros, Bernabé; Ceacero-Vega, Antonio A; Jiménez, Elena; Albaladejo, José

2015-04-01

mechanism for ring-retaining product channels is proposed to justify the observed reaction products. The global tropospheric lifetimes estimated from the reported OH- and Cl-rate coefficients show that the main removal path for the investigated methylcyclohexanes is the reaction with OH radicals. But in marine environments, after sunrise, Cl reactions become more important in the tropospheric degradation. Thus, the estimated lifetimes range from 16 to 24 h for the reactions of the OH radical (calculated with [OH] = 10(6) atoms cm(-3)) and around 7-8 h in the reactions with Cl atoms in marine environments (calculated with [Cl] = 1.3 × 10(5) atoms cm(-3)). The reaction of Cl atoms and OH radicals and methylcylohexanes can proceed by H abstraction from the different positions.

Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants.

Science.gov (United States)

Rivero Santamaría, Alejandro; Dayou, Fabrice; Rubayo-Soneira, Jesus; Monnerville, Maurice

2017-03-02

The dynamics of the Si( 3 P) + OH(X 2 Π) → SiO(X 1 Σ + ) + H( 2 S) reaction is investigated by means of the time-dependent wave packet (TDWP) approach using an ab initio potential energy surface recently developed by Dayou et al. ( J. Chem. Phys. 2013 , 139 , 204305 ) for the ground X 2 A' electronic state. Total reaction probabilities have been calculated for the first 15 rotational states j = 0-14 of OH(v=0,j) at a total angular momentum J = 0 up to a collision energy of 1 eV. Integral cross sections and state-selected rate constants for the temperature range 10-500 K were obtained within the J-shifting approximation. The reaction probabilities display highly oscillatory structures indicating the contribution of long-lived quasibound states supported by the deep SiOH/HSiO wells. The cross sections behave with collision energies as expected for a barrierless reaction and are slightly sensitive to the initial rotational excitation of OH. The thermal rate constants show a marked temperature dependence below 200 K with a maximum value around 15 K. The TDWP results globally agree with the results of earlier quasi-classical trajectory (QCT) calculations carried out by Rivero-Santamaria et al. ( Chem. Phys. Lett. 2014 , 610-611 , 335 - 340 ) with the same potential energy surface. In particular, the thermal rate constants display a similar temperature dependence, with TDWP values smaller than the QCT ones over the whole temperature range.

Reaction F + C2H4: Rate Constant and Yields of the Reaction Products as a Function of Temperature over 298-950 K.

Science.gov (United States)

Bedjanian, Yuri

2018-03-29

The kinetics and products of the reaction of F + C 2 H 4 have been studied in a discharge flow reactor combined with an electron impact ionization mass spectrometer at nearly 2 Torr total pressure of helium in the temperature range 298-950 K. The total rate constant of the reaction, k 1 = (1.78 ± 0.30) × 10 -10 cm 3 molecule -1 s -1 , determined under pseudo-first-order conditions, monitoring the kinetics of F atom consumption in excess of C 2 H 4 , was found to be temperature independent in the temperature range used. H, C 2 H 3 F, and HF were identified as the reaction products. Absolute measurements of the yields of these species allowed to determine the branching ratios, k 1b / k 1 = (0.73 ± 0.07) exp(-(425 ± 45)/ T) and k 1a / k 1 = 1 - (0.73 ± 0.07) exp(-(425 ± 45)/ T) and partial rate constants for addition-elimination (H + C 2 H 3 F) and H atom abstraction (HF + C 2 H 3 ) pathways of the title reaction: k 1a = (0.80 ± 0.07) × 10 -10 exp(189 ± 37/ T) and k 1b = (1.26 ± 0.13) × 10 -10 exp(-414 ± 45/ T) cm 3 molecule -1 s -1 , respectively, at T = 298-950 K and with 2σ quoted uncertainties. The overall reaction rate constant can be adequately described by both the temperature independent value and as a sum of k 1a and k 1b . The kinetic and mechanistic data from the present study are discussed in comparison with previous absolute and relative measurements and theoretical calculations.

Parameters calculation of shielding experiment

International Nuclear Information System (INIS)

Gavazza, S.

1986-02-01

The radiation transport methodology comparing the calculated reactions and dose rates for neutrons and gama-rays, with experimental measurements obtained on iron shield, irradiated in the YAYOI reactor is evaluated. The ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system, for cross sections generation collapsed by the ANISN code were used. The transport calculations were made using the DOT 3.5 code, adjusting the boundary iron shield source spectrum to the reactions and dose rates, measured at the beginning of shield. The neutron and gamma ray distributions calculated on the iron shield presented reasonable agreement with experimental measurements. An experimental arrangement using the IEA-R1 reactor to determine a shielding benchmark is proposed. (Author) [pt

The time dependence of rate constants of esub(aq)sup(-) reactions

International Nuclear Information System (INIS)

Burcl, R.; Byakov, V.M.; Grafutin, V.I.

1982-01-01

Published data about the time dependence of rate constants k(esub(aq)sup(-)+Ac) of esub(aq)sup(-) reactions with the acceptor Ac are analyzed, using the results of rate constant k(Ps+Ac) measurements for positronium reactions. It is shown that neither esub(aq)sup(-) nor Ps reaction rate constants depend on time in the observable range. Experimentally found concentration dependence of k(esub(aq)sup(-)+Ac) is due to other factors, connected with the existence of electric charge of esub(aq)sup(-), e.g. ionic strength, tunnelling effect etc. (author)

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

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

Gas-phase reaction rate constants for atmospheric pressure ionization in ion-mobility spectrometry

International Nuclear Information System (INIS)

Vandiver, V.J.

1987-01-01

Ion-mobility spectrometry (IMS) is an instrumental technique in which gaseous ions are formed from neutral molecules by proton and charge transfer from reactant ions through collisional ionization. An abbreviated rate theory has been proposed for atmospheric pressure ionization (API) in IMS, but supporting experimental measurements have not been reported. The objectives of this thesis were (1) assessment of existing API rate theory using positive and negative product ions in IMS, (2) measurement of API equilibria and kinetics for binary mixtures, and (3) investigating of cross-ionizations with multiple-product ions in API reactions. Although IMS measurements and predictions from rate theory were comparable, shapes and slopes of response curves for both proton transfer and electron capture were not described exactly by existing theory. In particular, terms that are needed for calculation of absolute rate constants were unsuitable in the existing theory. These included recombination coefficients,initial number of reactant ions, and opposing ion densities

Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates: BIOFILM DISTRIBUTION AND RATE SCALING

Energy Technology Data Exchange (ETDEWEB)

Yan, Zhifeng [Institute of Surface-Earth System Science, Tianjin University, Tianjin China; Pacific Northwest National Laboratory, Richland WA USA; Liu, Chongxuan [Pacific Northwest National Laboratory, Richland WA USA; School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen China; Liu, Yuanyuan [Pacific Northwest National Laboratory, Richland WA USA; School of Earth Science and Engineering, Nanjing University, Nanjing China; Bailey, Vanessa L. [Pacific Northwest National Laboratory, Richland WA USA

2017-11-01

Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models, and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

The reaction rates of electrons with native and irradiated ribonuclease

International Nuclear Information System (INIS)

Schuessler, H.; Ebert, M.; Davies, J.V.

1977-01-01

The rate of reaction of hydrated electrons with proteins depends, amongst other things, on the conformational structure of the protein, and irradiation itself causes conformational changes in proteins. A study has been made of variations in the reaction rates of hydrated electrons with RNase pre-irradiated by the Linac or by a 60 Co γ-source. The reaction rate constants varied with the pre-irradiation dose, the concentration of phosphate buffer, the enzyme concentration and also the presence of 10 -2 M ethanol. These variations serve to emphasize the importance of the tertiary structure of biological molecules in irradiation processes and have significant implications in the mathematical analysis of the inactivation of enzymes in steady-state irradiation processes. (U.K.)

Quantum wave packet study of D+OF reaction

International Nuclear Information System (INIS)

Kurban, M.; Karabulut, E.; Tutuk, R.; Goektas, F.

2010-01-01

The quantum dynamics of the D+OF reaction on the adiabatic potential energy surface of the ground 1 3 A ' state has been studied by using a time-dependent quantum real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been calculated by J-shifting the J = 0 results by means of capture model. Then, the integral cross sections and initial state selected rate constants have been calculated. The initial state-selected reaction probabilities and reaction cross section show threshold but not manifest any resonances and the initial state selected rate constants are sensitive to the temperature.

On the mechanism of effective chemical reactions with turbulent mixing of reactants and finite rate of molecular reactions

Energy Technology Data Exchange (ETDEWEB)

Vorotilin, V. P., E-mail: VPVorotilin@yandex.ru [Russian Academy of Sciences, Institute of Applied Mechanics (Russian Federation)

2017-01-15

A generalization of the theory of chemical transformation processes under turbulent mixing of reactants and arbitrary values of the rate of molecular reactions is presented that was previously developed for the variant of an instantaneous reaction [13]. The use of the features of instantaneous reactions when considering the general case, namely, the introduction of the concept of effective reaction for the reactant volumes and writing a closing conservation equation for these volumes, became possible due to the partition of the whole amount of reactants into “active” and “passive” classes; the reactants of the first class are not mixed and react by the mechanism of instantaneous reactions, while the reactants of the second class approach each other only through molecular diffusion, and therefore their contribution to the reaction process can be neglected. The physical mechanism of reaction for the limit regime of an ideal mixing reactor (IMR) is revealed and described. Although formally the reaction rate in this regime depends on the concentration of passive fractions of the reactants, according to the theory presented, the true (hidden) mechanism of the reaction is associated only with the reaction of the active fractions of the reactants with vanishingly small concentration in the volume of the reactor. It is shown that the rate constant of fast chemical reactions can be evaluated when the mixing intensity of reactants is much less than that needed to reach the mixing conditions in an IMR.

High energy nuclear reactions ('Spallation') and their application in calculation of the Acceleration Driven Systems (ADS)

International Nuclear Information System (INIS)

Rossi, Pedro Carlos Russo

2011-01-01

This work presents a study of high energy nuclear reactions which are fundamental to dene the source term in accelerator driven systems. These nuclear reactions, also known as spallation, consist in the interaction of high energetic hadrons with nucleons in the atomic nucleus. The phenomenology of these reactions consist in two step. In the rst, the proton interacts through multiple scattering in a process called intra-nuclear cascade. It is followed by a step in which the excited nucleus, coming from the intranuclear cascade, could either, evaporates particles to achieve a moderate energy state or fission. This process is known as competition between evaporation and fission. In this work the main nuclear models, Bertini and Cugnon are reviewed, since these models are fundamental for design purposes of the source term in ADS, due to lack of evaluated nuclear data for these reactions. The implementation and validation of the calculation methods for the design of the source is carried out to implement the methodology of source design using the program MCNPX (Monte Carlo N-Particle eXtended), devoted to calculation of transport of these particles and the validation performed by an international cooperation together with a Coordinated Research Project (CRP) of the International Atomic Energy Agency and available jobs, in order to qualify the calculations on nuclear reactions and the de-excitation channels involved, providing a state of the art of design and methodology for calculating external sources of spallation for source driven systems. The CRISP, is a brazilian code for the phenomenological description of the reactions involved and the models implemented in the code were reviewed and improved to continue the qualification process. Due to failure of the main models in describing the production of light nuclides, the multifragmentation reaction model was studied. Because the discrepancies in the calculations of production of these nuclides are attributes to the

DCHAIN: A user-friendly computer program for radioactive decay and reaction chain calculations

International Nuclear Information System (INIS)

East, L.V.

1994-05-01

A computer program for calculating the time-dependent daughter populations in radioactive decay and nuclear reaction chains is described. Chain members can have non-zero initial populations and be produced from the preceding chain member as the result of radioactive decay, a nuclear reaction, or both. As presently implemented, chains can contain up to 15 members. Program input can be supplied interactively or read from ASCII data files. Time units for half-lives, etc. can be specified during data entry. Input values are verified and can be modified if necessary, before used in calculations. Output results can be saved in ASCII files in a format suitable for including in reports or other documents. The calculational method, described in some detail, utilizes a generalized form of the Bateman equations. The program is written in the C language in conformance with current ANSI standards and can be used on multiple hardware platforms

Matching of experimental and statistical-model thermonuclear reaction rates at high temperatures

International Nuclear Information System (INIS)

Newton, J. R.; Longland, R.; Iliadis, C.

2008-01-01

We address the problem of extrapolating experimental thermonuclear reaction rates toward high stellar temperatures (T>1 GK) by using statistical model (Hauser-Feshbach) results. Reliable reaction rates at such temperatures are required for studies of advanced stellar burning stages, supernovae, and x-ray bursts. Generally accepted methods are based on the concept of a Gamow peak. We follow recent ideas that emphasized the fundamental shortcomings of the Gamow peak concept for narrow resonances at high stellar temperatures. Our new method defines the effective thermonuclear energy range (ETER) by using the 8th, 50th, and 92nd percentiles of the cumulative distribution of fractional resonant reaction rate contributions. This definition is unambiguous and has a straightforward probability interpretation. The ETER is used to define a temperature at which Hauser-Feshbach rates can be matched to experimental rates. This matching temperature is usually much higher compared to previous estimates that employed the Gamow peak concept. We suggest that an increased matching temperature provides more reliable extrapolated reaction rates since Hauser-Feshbach results are more trustwhorthy the higher the temperature. Our ideas are applied to 21 (p,γ), (p,α), and (α,γ) reactions on A=20-40 target nuclei. For many of the cases studied here, our extrapolated reaction rates at high temperatures differ significantly from those obtained using the Gamow peak concept

Energy dependence of the reaction rate constants of Ar+, Ar++ and N2+ ions with Cl2

International Nuclear Information System (INIS)

Lukac, P.; Holubcik, L.; Morva, I.; Lindinger, W.

2002-01-01

Dry etching processes using low temperature plasmas in Cl 2 and in Cl 2 -noble gas or nitrogen mixtures are common in the manufacture of semiconductor devices, but their chemical mechanisms are often poorly understood. Results are given for the reaction rate constant measurements of Ar + , Ar ++ , N 2 + ions with chlorine as a function of mean relative kinetic energy. The experiments were performed by using the innsbruck flow drift tube (IFDT) apparatus. Measurements were done at various E/N values, where E is the electric field strength and N the buffer gas density in the drift section. The mean relative kinetic energy KE CM between the ions and the neutral chlorine Cl 2 was calculated using the Wanniers formula. It was found that The N 2 + , Ar + and Ar ++ positive ions react with chlorine Cl 2 very fast and the corresponding reaction rate coefficients depend on the mean relative kinetic energy. For the reaction of Ar - with Cl 2 , its reaction coefficient depends also on the buffer gas. It can imply the enhancement of Cl 2 + ions during etching of Si in the Ar/Cl 2 mixtures. (nevyjel)

Compilation and R-matrix analysis of Big Bang nuclear reaction rates

International Nuclear Information System (INIS)

Descouvemont, Pierre; Adahchour, Abderrahim; Angulo, Carmen; Coc, Alain; Vangioni-Flam, Elisabeth

2004-01-01

We use the R-matrix theory to fit low-energy data on nuclear reactions involved in Big Bang nucleosynthesis. Special attention is paid to the rate uncertainties which are evaluated on statistical grounds. We provide S factors and reaction rates in tabular and graphical formats

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…

The problem of reactivity and reaction-rate calculations for mixed graphite lattices

International Nuclear Information System (INIS)

Pitcher, H.H.W.

1963-05-01

The dependence of reactor physics quantities, such as η f and Pu239/U235 fission ratio, in a single cell on the environment of the cell, and the relationship of the reactivity of a mixed lattice to the reactivity of its components, in graphite-moderated reactors are investigated. In a particular case, a mixed lattice fuelled with uranium at 0 and 3000 MWD/Te showed at 8 cm. pitch a small but appreciable change (∼ 1%) in cell quantities, and at 25 cm. pitch a smaller change. It is found that the present method of calculating lattice reactivity, ignoring intercell effects, is probably adequate for standard-pitch metal-fuelled graphite-moderated systems. More general mixed-lattice systems, particularly if accurate values of cell quantities are required, may need special calculation techniques; these are discussed, and techniques adequate for most systems are presented. (author)

On the introduction of {sup 17}O+p reaction rates evaluated through the THM in AGB nucleosynthesis calculations

Energy Technology Data Exchange (ETDEWEB)

Palmerini, S.; Sergi, M. L.; La Cognata, M.; Pizzone, R. G. [I.N.F.N. Laboratori Nazionali del Sud, via Santa Sofia 62, Catania (Italy); Lamia, L.; Spitaleri, C. [Dipartimento di Fisica e Astronomia, Universitá degli Studi di Catania (Italy)

2014-05-09

The rates for the {sup 17}O(p,αα{sup 14}N, {sup 17}O(p,α){sup 18}F and {sup 18}O(p,α){sup 15}N reactions deduced trough the Trojan Horse Method (THM) have been introduced into a state-of-the-art asymptotic giant branch (AGB) models for proton-capture nucleosynthesis and cool bottom process. The predicted abundances have been compared with isotopic compositions provided by geochemical analysis of presolar grains. As a result, an improved agreement is found between the models and the isotopic mix of oxide grains of AGB origins, whose composition is the signature of low-temperature proton-capture nucleosynthesis.

Atmospheric chemistry of CF3CF═CH2 and (Z)-CF3CF═CHF: Cl and NO3 rate coefficients, Cl reaction product yields, and thermochemical calculations.

Science.gov (United States)

Papadimitriou, Vassileios C; Lazarou, Yannis G; Talukdar, Ranajit K; Burkholder, James B

2011-01-20

Rate coefficients, k, for the gas-phase reactions of Cl atoms and NO(3) radicals with 2,3,3,3-tetrafluoropropene, CF(3)CF═CH(2) (HFO-1234yf), and 1,2,3,3,3-pentafluoropropene, (Z)-CF(3)CF═CHF (HFO-1225ye), are reported. Cl-atom rate coefficients were measured in the fall-off region as a function of temperature (220-380 K) and pressure (50-630 Torr; N(2), O(2), and synthetic air) using a relative rate method. The measured rate coefficients are well represented by the fall-off parameters k(0)(T) = 6.5 × 10(-28) (T/300)(-6.9) cm(6) molecule(-2) s(-1) and k(∞)(T) = 7.7 × 10(-11) (T/300)(-0.65) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and k(0)(T) = 3 × 10(-27) (T/300)(-6.5) cm(6) molecule(-2) s(-1) and k(∞)(T) = 4.15 × 10(-11) (T/300)(-0.5) cm(3) molecule(-1) s(-1) for (Z)-CF(3)C═CHF with F(c) = 0.6. Reaction product yields were measured in the presence of O(2) to be (98 ± 7)% for CF(3)C(O)F and (61 ± 4)% for HC(O)Cl in the CF(3)CF═CH(2) reaction and (108 ± 8)% for CF(3)C(O)F and (112 ± 8)% for HC(O)F in the (Z)-CF(3)CF═CHF reaction, where the quoted uncertainties are 2σ (95% confidence level) and include estimated systematic errors. NO(3) reaction rate coefficients were determined using absolute and relative rate methods. Absolute measurements yielded upper limits for both reactions between 233 and 353 K, while the relative rate measurements yielded k(3)(295 K) = (2.6 ± 0.25) × 10(-17) cm(3) molecule(-1) s(-1) and k(4)(295 K) = (4.2 ± 0.5) × 10(-18) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF, respectively. The Cl-atom reaction with CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF leads to decreases in their atmospheric lifetimes and global warming potentials and formation of a chlorine-containing product, HC(O)Cl, for CF(3)CF═CH(2). The NO(3) reaction has been shown to have a negligible impact on the atmospheric lifetimes of CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF. The energetics for the reaction of Cl, NO(3), and OH with CF

Neutron detector for fusion reaction-rate measurements

International Nuclear Information System (INIS)

Lerche, R.A.; Phillion, D.W.; Tietbohl, G.L.

1993-01-01

We have developed a fast, sensitive neutron detector for recording the fusion reaction-rate history of inertial-confinement fusion (ICF) experiments. The detector is based on the fast rise-time of a commercial plastic scintillator (BC-422) and has a response 7 neutrons

Theoretical Time Dependent Thermal Neutron Spectra and Reaction Rates in H{sub 2}O and D{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Purohit, S N

1966-04-15

The early theoretical and experimental time dependent neutron thermalization studies were limited to the study of the transient spectrum in the diffusion period. The recent experimental measurements of the time dependent thermal neutron spectra and reaction rates, for a number of moderators, have generated considerable interest in the study of the time dependent Boltzmann equation. In this paper we present detailed results for the time dependent spectra and the reaction rates for resonance detectors using several scattering models of H{sub 2}O and D{sub 2}O. This study has been undertaken in order to interpret the integral time dependent neutron thermalization experiments in liquid moderators which have been performed at the AB Atomenergi. The proton gas and the deuteron gas models are inadequate to explain the measured reaction rates in H{sub 2}O and D{sub 2}O. The bound models of Nelkin for H{sub 2}O and of Butler for D{sub 2}O give much better agreement with the experimental results than the gas models. Nevertheless, some disagreement between theoretical and experimental results still persists. This study also indicates that the bound model of Butler and the effective mass 3. 6 gas model of Brown and St. John give almost identical reaction rates. It is also surprising to note that the calculated reaction rate for Cd for the Butler model appears to be in better agreement with the experimental results of D{sub 2}O than of the Nelkin model with H{sub 2}O experiments. The present reaction rate studies are sensitive enough so as to distinguish between the gas model and the bound model of a moderator. However, to investigate the details of a scattering law (such as the effect of the hindered rotations in H{sub 2}O and D{sub 2}O and the weights of different dynamical modes) with the help of these studies would require further theoretical as well as experimental investigations. Theoretical results can be further improved by improving the source for thermal neutrons, the

A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

Science.gov (United States)

Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

1988-01-01

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

A paradox: The thermal rate coefficient for the H+DCl → HCl+D exchange reaction

International Nuclear Information System (INIS)

Thompson, D.L.; Suzukawa, H.H. Jr.; Raff, L.M.

1975-01-01

Previously reported photolysis experiments indicate that the frequency factors associated with the hydrogen-exchange reactions H+DCl → HCl+D and D+HCl → DCl+H are on the order of 10 10 cm 3 /molcenter-dotsec. A series of unadjusted, quasiclassical trajectory calculations were been carried out to compute the thermal rate coefficients and activation parameters for a series of 13 thermal processes of the type A+BC → AB+C, where A=H, D, or Cl and BC=H 2 , D 2 , HCl, DCl, or Cl 2 . In addition, hot-atom yield ratios have been computed from the IRP equation for the reactions D*+DCl → D 2 +Cl, D*+Cl 2 → DCl + Cl as a function of the initial D* laboratory energy. The computations yield (1) hot-atom DCl/D 2 yield ratios within a factor of 2 of the experimental values; (2) thermal activation energies in satisfactory agreement with experiment for all processes investigated; and (3) frequency factors in reasonable accord with experiment for all the reactions except the hydrogen exchange reactions

Reaction rates for neutrino processes

International Nuclear Information System (INIS)

Shalitin, D.

1978-01-01

Some integrals involved in neutrino processes are evaluated by transformation to a special system of reference - usually to the center of mass system (CM). Rather simple analytic expressions are obtained for reaction rates and, though less simple, for moments. An interesting result thus obtained is for an isotropic interaction (in CM) of a neutrino with a monoenergetic isotropic gas of extreme relativistic electrons: it is found that the probability of the scattered neutrino to have energy in a certain range is independent of this energy. (Auth.)

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....

Pulse superimposition calculational methodology for estimating the subcriticality level of nuclear fuel assemblies

International Nuclear Information System (INIS)

Talamo, Alberto; Gohar, Y.; Rabiti, C.; Aliberti, G.; Kondev, F.; Smith, D.; Zhong, Z.; Kiyavitskaya, H.; Bournos, V.; Fokov, Y.; Routkovskaya, C.; Serafimovich, I.

2009-01-01

One of the most reliable experimental methods for measuring the subcriticality level of a nuclear fuel assembly is the Sjoestrand method applied to the reaction rate generated from a pulsed neutron source. This study developed a new analytical methodology simulating the Sjoestrand method, which allows comparing the experimental and analytical reaction rates and the obtained subcriticality levels. In this methodology, the reaction rate is calculated due to a single neutron pulse using MCNP/MCNPX computer code or any other neutron transport code that explicitly simulates the delayed fission neutrons. The calculation simulates a single neutron pulse over a long time period until the delayed neutron contribution to the reaction rate is vanished. The obtained reaction rate is then superimposed to itself, with respect to the time, to simulate the repeated pulse operation until the asymptotic level of the reaction rate, set by the delayed neutrons, is achieved. The superimposition of the pulse to itself was calculated by a simple C computer program. A parallel version of the C program is used due to the large amount of data being processed, e.g. by the Message Passing Interface (MPI). The analytical results of this new calculation methodology have shown an excellent agreement with the experimental data available from the YALINA-Booster facility of Belarus. This methodology can be used to calculate Bell and Glasstone spatial correction factor.

Pulse superimposition calculational methodology for estimating the subcriticality level of nuclear fuel assemblies

Energy Technology Data Exchange (ETDEWEB)

Talamo, Alberto [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)], E-mail: atalamo@anl.gov; Gohar, Y. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Rabiti, C. [Idaho National Laboratory, P.O. Box 2528, Idaho Falls, ID 83403 (United States); Aliberti, G.; Kondev, F.; Smith, D.; Zhong, Z. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Kiyavitskaya, H.; Bournos, V.; Fokov, Y.; Routkovskaya, C.; Serafimovich, I. [Joint Institute for Power and Nuclear Research-Sosny, National Academy of Sciences (Belarus)

2009-07-21

One of the most reliable experimental methods for measuring the subcriticality level of a nuclear fuel assembly is the Sjoestrand method applied to the reaction rate generated from a pulsed neutron source. This study developed a new analytical methodology simulating the Sjoestrand method, which allows comparing the experimental and analytical reaction rates and the obtained subcriticality levels. In this methodology, the reaction rate is calculated due to a single neutron pulse using MCNP/MCNPX computer code or any other neutron transport code that explicitly simulates the delayed fission neutrons. The calculation simulates a single neutron pulse over a long time period until the delayed neutron contribution to the reaction rate is vanished. The obtained reaction rate is then superimposed to itself, with respect to the time, to simulate the repeated pulse operation until the asymptotic level of the reaction rate, set by the delayed neutrons, is achieved. The superimposition of the pulse to itself was calculated by a simple C computer program. A parallel version of the C program is used due to the large amount of data being processed, e.g. by the Message Passing Interface (MPI). The analytical results of this new calculation methodology have shown an excellent agreement with the experimental data available from the YALINA-Booster facility of Belarus. This methodology can be used to calculate Bell and Glasstone spatial correction factor.

Standard and Nonstandard Neutrino-Nucleus Reactions Cross Sections and Event Rates to Neutrino Detection Experiments

Directory of Open Access Journals (Sweden)

D. K. Papoulias

2015-01-01

Full Text Available In this work, we explore ν-nucleus processes from a nuclear theory point of view and obtain results with high confidence level based on accurate nuclear structure cross sections calculations. Besides cross sections, the present study includes simulated signals expected to be recorded by nuclear detectors and differential event rates as well as total number of events predicted to be measured. Our original cross sections calculations are focused on measurable rates for the standard model process, but we also perform calculations for various channels of the nonstandard neutrino-nucleus reactions and come out with promising results within the current upper limits of the corresponding exotic parameters. We concentrate on the possibility of detecting (i supernova neutrinos by using massive detectors like those of the GERDA and SuperCDMS dark matter experiments and (ii laboratory neutrinos produced near the spallation neutron source facilities (at Oak Ridge National Lab by the COHERENT experiment. Our nuclear calculations take advantage of the relevant experimental sensitivity and employ the severe bounds extracted for the exotic parameters entering the Lagrangians of various particle physics models and specifically those resulting from the charged lepton flavour violating μ-→e- experiments (Mu2e and COMET experiments.

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.

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios.

Science.gov (United States)

Lakshmanan, Sandhiya; Pratihar, Subha; Machado, Francisco Bolivar Correto; Hase, William Louis

2018-04-26

The reaction of 3CH2 with 3O2 is of fundamental importance in combustion and the reaction is complex as a result of multiple extremely exothermic product channels. In the present study, direct dynamics simulations were performed to study the reaction on both the singlet and triplet potential energy surfaces (PESs). The simulations were performed at the UM06/6-311++G(d,p) level of theory. Trajectories were calculated at a temperature of 300 K and all reactive trajectories proceeded through the carbonyl oxide Criegee intermediate, CH2OO, on both the singlet and triplet PESs. The triplet surface leads to only one product channel, H2CO + O(3P), while the singlet surface leads to 8 product channels with their relative importance as: CO + H2O > CO + OH + H ~ H2CO + O(1D) > HCO + OH ~ CO2 + H2 ~ CO + H2 + O(1D) > CO2 + H + H > HCO + O(1D) + H. Reaction on the singlet PES is barrierless, consistent with experiment and the total rate constant on the singlet surface is 0.93 ± 0.22 x 10-12 cm3molecule-1s-1 in comparison to the recommended experimental rate constant of 3.3 x 10-12 cm3molecule-1s-1. The simulation product yields for the singlet PES are compared with experiment and the most significant differences are for H, CO2, and H2O. Reaction on the triplet surface is also barrierless, inconsistent with experiment. A discussion is given of the need for future calculations to address the: (1) barrier on the triplet PES for 3CH2 + 3O2 → 3CH2OO; (2) temperature dependence of the 3CH2 + 3O2 reaction rate constant and product branching ratios; and (3) possible non-RRKM dynamics of the 1CH2OO Criegee intermediate.

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.

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

Science.gov (United States)

Li, Jun; Guo, Hua

2018-03-15

Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

Calculation of neutron monitor reaction cross sections of {sup 90}Zr in energy region up to 100 MeV

Energy Technology Data Exchange (ETDEWEB)

Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)

1996-06-01

Many nuclear data for n + {sup 90}Zr reaction were calculated by using optical model evaporation model and exciton model. The program SPEC, including the first to the sixth particle emission processes, was used in our calculations. The calculated results show that the activation products {sup 89,88}Zr and {sup 88,87}Y are important neutron monitor reaction products for n + {sup 90}Zr reaction in energy range up to 100 MeV. (4 figs.).

Calculation of reaction forces in the boiler supports using the method of equivalent stiffness of membrane wall.

Science.gov (United States)

Sertić, Josip; Kozak, Dražan; Samardžić, Ivan

2014-01-01

The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of "Milano" boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.

ACT-XN: Revised version of an activation calculation code for fusion reactor analysis. Supplement of the function for the sequential reaction activation by charged particles

International Nuclear Information System (INIS)

Yamauchi, Michinori; Sato, Satoshi; Nishitani, Takeo; Konno, Chikara; Hori, Jun-ichi; Kawasaki, Hiromitsu

2007-09-01

The ACT-XN is a revised version of the ACT4 code, which was developed in the Japan Atomic Energy Research Institute (JAERI) to calculate the transmutation, induced activity, decay heat, delayed gamma-ray source etc. for fusion devices. The ACT4 code cannot deal with the sequential reactions of charged particles generated by primary neutron reactions. In the design of present experimental reactors, the activation due to sequential reactions may not be of great concern as it is usually buried under the activity by primary neutron reactions. However, low activation material is one of the important factors for constructing high power fusion reactors in future, and unexpected activation may be produced through sequential reactions. Therefore, in the present work, the ACT4 code was newly supplemented with the calculation functions for the sequential reactions and renamed the ACT-XN. The ACT-XN code is equipped with functions to calculate effective cross sections for sequential reactions and input them in transmutation matrix. The FISPACT data were adopted for (x,n) reaction cross sections, charged particles emission spectra and stopping powers. The nuclear reaction chain data library were revised to cope with the (x,n) reactions. The charged particles are specified as p, d, t, 3 He(h) and α. The code was applied to the analysis of FNS experiment for LiF and Demo-reactor design with FLiBe, and confirmed that it reproduce the experimental values within 15-30% discrepancies. In addition, a notice was presented that the dose rate due to sequential reaction cannot always be neglected after a certain period cooling for some of the low activation material. (author)

FABGEN, a transient power-generation and isotope birth rate calculator

International Nuclear Information System (INIS)

Roland, H.C.

1975-04-01

A description is given of the FABGEN program, a fast-running program for calculating fuel element power-generation rates and selected fission product birth rates in a known neutron flux as functions of time. A first forward difference calculation is used, and the time step is one day. Provisions are made for including various fuel element lengths, variation of thermal flux with time, and use of different fertile isotopes. Five different fission products may be specified for birth-rate calculations. A daily summary may be output, or totals by days may be accumulated for final output. (U.S.)

Method and apparatus for obtaining enhanced production rate of thermal chemical reactions

Science.gov (United States)

Tonkovich, Anna Lee Y [Pasco, WA; Wang, Yong [Richland, WA; Wegeng, Robert S [Richland, WA; Gao, Yufei [Kennewick, WA

2003-04-01

The present invention is a method and apparatus (vessel) for providing a heat transfer rate from a reaction chamber through a wall to a heat transfer chamber substantially matching a local heat transfer rate of a catalytic thermal chemical reaction. The key to the invention is a thermal distance defined on a cross sectional plane through the vessel inclusive of a heat transfer chamber, reaction chamber and a wall between the chambers. The cross sectional plane is perpendicular to a bulk flow direction of the reactant stream, and the thermal distance is a distance between a coolest position and a hottest position on the cross sectional plane. The thermal distance is of a length wherein the heat transfer rate from the reaction chamber to the heat transfer chamber substantially matches the local heat transfer rate.

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.

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

KAPSIES: A program for the calculation of multi-step direct reaction cross sections

International Nuclear Information System (INIS)

Koning, A.J.; Akkermans, J.M.

1994-09-01

We present a program for the calculation of continuum cross sections, sepctra, angular distributions and analyzing powers according to various quantum-mechanical theories for statistical multi-step direct nuclear reactions. (orig.)

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.

Upper limits to the reaction rate coefficients of C(n)(-) and C(n)H(-) (n = 2, 4, 6) with molecular hydrogen.

Science.gov (United States)

Endres, Eric S; Lakhmanskaya, Olga; Hauser, Daniel; Huber, Stefan E; Best, Thorsten; Kumar, Sunil S; Probst, Michael; Wester, Roland

2014-08-21

In the interstellar medium (ISM) ion–molecule reactions play a key role in forming complex molecules. Since 2006, after the radioastronomical discovery of the first of by now six interstellar anions, interest has grown in understanding the formation and destruction pathways of negative ions in the ISM. Experiments have focused on reactions and photodetachment of the identified negatively charged ions. Hints were found that the reactions of CnH(–) with H2 may proceed with a low (rate [Eichelberger, B.; et al. Astrophys. J. 2007, 667, 1283]. Because of the high abundance of molecular hydrogen in the ISM, a precise knowledge of the reaction rate is needed for a better understanding of the low-temperature chemistry in the ISM. A suitable tool to analyze rare reactions is the 22-pole radiofrequency ion trap. Here, we report on reaction rates for Cn(–) and CnH(–) (n = 2, 4, 6) with buffer gas temperatures of H2 at 12 and 300 K. Our experiments show the absence of these reactions with an upper limit to the rate coefficients between 4 × 10(–16) and 5 × 10(–15) cm(3) s(–1), except for the case of C2(–), which does react with a finite rate with H2 at low temperatures. For the cases of C2H(–) and C4H(–), the experimental results were confirmed with quantum chemical calculations. In addition, the possible influence of a residual reactivity on the abundance of C4H(–) and C6H(–) in the ISM were estimated on the basis of a gas-phase chemical model based on the KIDA database. We found that the simulated ion abundances are already unaffected if reaction rate coefficients with H2 were below 10(–14) cm(3) s(–1).

Standard Test Method for Measuring Fast-Neutron Reaction Rates by Radioactivation of Niobium

CERN Document Server

American Society for Testing and Materials. Philadelphia

2008-01-01

1.1 This test method describes procedures for measuring reaction rates by the activation reaction 93Nb(n,n′)93mNb. 1.2 This activation reaction is useful for monitoring neutrons with energies above approximately 0.5 MeV and for irradiation times up to about 30 years. 1.3 With suitable techniques, fast-neutron reaction rates for neutrons with energy distribution similar to fission neutrons can be determined in fast-neutron fluences above about 1016cm−2. In the presence of high thermal-neutron fluence rates (>1012cm−2·s−1), the transmutation of 93mNb due to neutron capture should be investigated. In the presence of high-energy neutron spectra such as are associated with fusion and spallation sources, the transmutation of 93mNb by reactions such as (n,2n) may occur and should be investigated. 1.4 Procedures for other fast-neutron monitors are referenced in Practice E 261. 1.5 Fast-neutron fluence rates can be determined from the reaction rates provided that the appropriate cross section information ...

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.

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.

Calculation and evaluation of the activation cross sections for 187Re(n,2n)186m,gRe reactions

International Nuclear Information System (INIS)

Huang Xiaolong; Lu Hanlin; Zhou Chunmei

1998-01-01

The activation cross sections for 187 Re(n,2n) 186m,g Re reactions are calculated using UNF code. The calculations are in good agreement with the re-evaluated measured data. Finally the excitation function for 187 Re(n,2n) 186m,g Re reactions are evaluated and recommended based on present calculations and evaluated decay data

[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.

Interlaboratory reaction rate program. 12th progress report, November 1976-October 1979

International Nuclear Information System (INIS)

Lippincott, E.P.; McElroy, W.N.; Preston, C.C.

1980-09-01

The Interlaboratory Reaction Rate UILRR) program is establishing the capability to accurately measure neutron-induced reactions and reaction rates for reactor fuels and materials development programs. The goal for the principal fission reactions, 235 U, 238 U and 239 Pu, is an accuracy to within +- 5% at the 95% confidence level. Accurate measurement of other fission and nonfission reactions is also required, but to a lesser accuracy, between +- 5% and 10% at the 95% confidence level. A secondary program objective is improvement in knowledge of the nuclear parameters involved in the standarization of fuels and materials dosimetry measurements of neutron flux, spectra, fluence and burnup

Calculation of Reaction Forces in the Boiler Supports Using the Method of Equivalent Stiffness of Membrane Wall

Directory of Open Access Journals (Sweden)

Josip Sertić

2014-01-01

Full Text Available The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of “Milano” boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.

Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm

Energy Technology Data Exchange (ETDEWEB)

Thanh, Vo Hong, E-mail: vo@cosbi.eu [The Microsoft Research - University of Trento Centre for Computational and Systems Biology, Piazza Manifattura 1, Rovereto 38068 (Italy); Priami, Corrado, E-mail: priami@cosbi.eu [The Microsoft Research - University of Trento Centre for Computational and Systems Biology, Piazza Manifattura 1, Rovereto 38068 (Italy); Department of Mathematics, University of Trento, Trento (Italy)

2015-08-07

We address the problem of simulating biochemical reaction networks with time-dependent rates and propose a new algorithm based on our rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)]. The computation for selecting next reaction firings by our time-dependent RSSA (tRSSA) is computationally efficient. Furthermore, the generated trajectory is exact by exploiting the rejection-based mechanism. We benchmark tRSSA on different biological systems with varying forms of reaction rates to demonstrate its applicability and efficiency. We reveal that for nontrivial cases, the selection of reaction firings in existing algorithms introduces approximations because the integration of reaction rates is very computationally demanding and simplifying assumptions are introduced. The selection of the next reaction firing by our approach is easier while preserving the exactness.

REACTION RATE SENSITIVITY OF 44Ti PRODUCTION IN MASSIVE STARS AND IMPLICATIONS OF A THICK TARGET YIELD MEASUREMENT OF 40Ca(α, γ)44Ti

International Nuclear Information System (INIS)

Hoffman, R. D.; Sheets, S. A.; Burke, J. T.; Scielzo, N. D.; Norman, E. B.; Tumey, S.; Brown, T. A.; Grant, P. G.; Hurst, A. M.; Stoyer, M. A.; Wooddy, T.; Fisker, J. L.; Bleuel, D.; Rauscher, T.; Phair, L.

2010-01-01

We evaluate two dominant nuclear reaction rates and their uncertainties that affect 44 Ti production in explosive nucleosynthesis. Experimentally we develop thick target yields for the 40 Ca(α, γ) 44 Ti reaction at E α = 4.13, 4.54, and 5.36 MeV using γ-ray spectroscopy. At the highest beam energy, we also performed an activation measurement which agrees with the thick target result. From the measured yields a stellar reaction rate was developed that is smaller than current statistical-model calculations and recent experimental results, which would suggest lower 44 Ti production in scenarios for the α-rich freezeout. Special attention has been paid to assessing realistic uncertainties of stellar reaction rates produced from a combination of experimental and theoretical cross sections. With such methods, we also develop a re-evaluation of the 44 Ti(α, p) 47 V reaction rate. Using these two rates we carry out a sensitivity survey of 44 Ti synthesis in eight expansions representing peak temperature and density conditions drawn from a suite of recent supernova explosion models. Our results suggest that the current uncertainty in these two reaction rates could lead to as large an uncertainty in 44 Ti synthesis as that produced by different treatments of stellar physics.

Modeling Chemical Growth Processes in Titan's Atmosphere: 1. Theoretical Rates for Reactions between Benzene and the Ethynyl (C2H) and Cyano (CN) Radicals at Low Temperature and Pressure

Science.gov (United States)

Woon, David E.

2006-01-01

Density functional theory calculations at the B3LYP/6-31+G** level were employed to characterize the critical points for adducts, isomers, products, and intervening transition states for the reactions between benzene and the ethynyl (C2H) or cyano (CN) radicals. Both addition reactions were found to have no barriers in their entrance channels, making them efficient at the low temperature and pressure conditions that prevail in the haze-forming region of Titan's atmosphere as well as in the dense interstellar medium (ISM). The dominant products are ethynylbenzene (C6H5C2H) and cyanobenzene (C6H5CN). Hydrogen abstraction reactions were also characterized but found to be non-competitive. Trajectory calculations based on potentials fit to about 600 points calculated at the ROMP2/6-31+G** level for each interaction surface were used to determine reaction rates. The rates incorporated any necessary corrections for back reactions as ascertained from a multiwell treatment used to determine outcome distributions over the range of temperatures and pressures pertinent to Titan and the ISM and are in good agreement with the limited available experimental data.

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

NARCIS (Netherlands)

Bickelhaupt, F. Matthias; Houk, Kendall N.

2017-01-01

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

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…

Rate constants for the reactions of OH with CH3Cl, CH2Cl2, CHCl3, and CH3Br

Science.gov (United States)

Hsu, K.-J.; Demore, W. B.

1994-01-01

Rate constants for the reactions of OH with CH3Cl, CH2Cl2, CHCl3, and CH3Br have been measured by a relative rate technique in which the reaction rate of each compound was compared to that of HFC-152a (CH3CHF2) and (for CH2Cl2) HFC-161 (CH3CH2F). Using absolute rate constants for HFC-152a and HFC-161, which we have determined relative to those for CH4, CH3CCl3, and C2H6, temperature dependent rate constants of both compounds were derived. The derived rate constant for CH3Br is in good agreement with recent absolute measurements. However, for the chloromethanes all the rate constants are lower at atmospheric temperatures than previously reported, especially for CH2Cl2 where the present rate constant is about a factor of 1.6 below the JPL 92-20 value. The new rate constant appears to resolve a discrepancy between the observed atmospheric concentrations and those calculated from the previous rate constant and estimated release rates.

Energy conservation and maximal entropy production in enzyme reactions.

Science.gov (United States)

Dobovišek, Andrej; Vitas, Marko; Brumen, Milan; Fajmut, Aleš

2017-08-01

A procedure for maximization of the density of entropy production in a single stationary two-step enzyme reaction is developed. Under the constraints of mass conservation, fixed equilibrium constant of a reaction and fixed products of forward and backward enzyme rate constants the existence of maximum in the density of entropy production is demonstrated. In the state with maximal density of entropy production the optimal enzyme rate constants, the stationary concentrations of the substrate and the product, the stationary product yield as well as the stationary reaction flux are calculated. The test, whether these calculated values of the reaction parameters are consistent with their corresponding measured values, is performed for the enzyme Glucose Isomerase. It is found that calculated and measured rate constants agree within an order of magnitude, whereas the calculated reaction flux and the product yield differ from their corresponding measured values for less than 20 % and 5 %, respectively. This indicates that the enzyme Glucose Isomerase, considered in a non-equilibrium stationary state, as found in experiments using the continuous stirred tank reactors, possibly operates close to the state with the maximum in the density of entropy production. Copyright © 2017 Elsevier B.V. All rights reserved.

Low temperature rate coefficients of the H + CH(+) → C(+) + H2 reaction: New potential energy surface and time-independent quantum scattering.

Science.gov (United States)

Werfelli, Ghofran; Halvick, Philippe; Honvault, Pascal; Kerkeni, Boutheïna; Stoecklin, Thierry

2015-09-21

The observed abundances of the methylidyne cation, CH(+), in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH(+) in the interstellar medium with the most abundant species H, H2, and e(-). In this work, we address the destruction process of CH(+) by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potential energy surface including a realistic model of the long-range interaction between the reactants H and CH(+). The calculated thermal rate coefficient is in good agreement with the experimental data in the range 50 K-800 K. However, at lower temperatures, the experimental rate coefficient takes exceedingly small values which are not reproduced by the calculated rate coefficient. Instead, the latter rate coefficient is close to the one given by the Langevin capture model, as expected for a reaction involving an ion and a neutral species. Several recent theoretical works have reported a seemingly good agreement with the experiment below 50 K, but an analysis of these works show that they are based on potential energy surfaces with incorrect long-range behavior. The experimental results were explained by a loss of reactivity of the lowest rotational states of the reactant; however, the quantum scattering calculations show the opposite, namely, a reactivity enhancement with rotational excitation.

Rate constants for some electrophilic reactions of benzyl, benzhydryl, and trityl cations in solution

International Nuclear Information System (INIS)

Ujdak, R.J.; Jones, R.L.; Dorfman, L.M.

1976-01-01

Absolute rate constants have been determined by the pulse radiolysis technique for several electrophilic reactions of the benzyl, the benzhydryl, and the trityl cation in 1,2-dichloroethane solution. The rate constants for the reactions of these carbonium ions with chloride ion, with bromide ion, and with iodide ion are all very nearly the same, namely 6 x 10 10 M -1 s -1 at 24 0 C. The values very likely represent the diffusion controlled limit for the ion combination reactions. The rate constants for the reactions with triethylamine, tri-n-propylamine, and tri-n-butylamine range from 2.0 x 10 9 to 7 x 10 6 M -1 s -1 at 24 0 C. With increasing phenyl substitution, the decreasing trend in the magnitude of the rate constant is consistent with the combined electronic and steric effects. With increasing size of the amine, the decrease in the value of the rate constant seems to indicate that the steric effect predominates. The values of the rate constants for reactions of benzyl and benzhydryl cation with methanol, ethanol, and 2-propanol indicate the following. The rate constant is higher for reaction with the alcohol dimer in solution than with alcohol monomer. The rate constants for reaction with alcohol monomer have values of 1 x 10 8 M -1 s -1 or lower

Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates

Science.gov (United States)

Yan, Zhifeng; Liu, Chongxuan; Liu, Yuanyuan; Bailey, Vanessa L.

2017-11-01

Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

Oxidative removal of quinclorac by permanganate through a rate-limiting [3 + 2] cycloaddition reaction.

Science.gov (United States)

Song, Dean; Cheng, Hanyang; Jiang, Xiaohua; Sun, Huiqing; Kong, Fanyu; Liang, Rongning; Qiang, Zhimin; Liu, Huijuan; Qu, Jiuhui

2018-04-05

Quinclorac, a widely used herbicide in agriculture, has been recognized as an emerging environmental pollutant owing to its long persistence and potential risk to humans. However, no related information is available on the degradation of quinclorac by employing oxidants. Herein, the reactivity of quinclorac with permanganate was systematically investigated in water by combining experimental and computational approaches. The reaction followed overall second-order kinetics pointing to a bimolecular rate-limiting step. The second-order rate constant was found to be 3.47 × 10-3 M-1 s-1 at 25 °C, which was independent of pH over the range from 5 to 9 and was dependent on temperature over the range from 19 to 35 °C. The initial product was identified by UPLC-Q-TOF-MS to be mono-hydroxylated quinclorac, which was more susceptible to further oxidation. The result could be supported by the complete simulation of the reaction process in DFT calculations, indicating the [3 + 2] cycloaddition oxidation of the benzene ring in the rate-limiting step. The plausible mechanism was then proposed, accompanied by the analysis of the HOMO indicating the hydroxylation position and of the ESP suggesting a more electron-rich moiety. Considering the high effectiveness and low toxicity, permanganate oxidation was considered to be a very promising technique for removing quinclorac from aquatic environments.

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.

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...

Calculation methods for dissolution rate of multicomponent alloys during electrochemical machining

International Nuclear Information System (INIS)

Dikusar, A.I.; Petrenko, V.I.; Dikusar, G.K.; Ehngel'gardt, G.R.; Michukova, N.Yu.

1981-01-01

The possibility of theoretical calculation of metal dissolution rate during electrochemical mashining is considered. Two calculation techniques are compared at the example of two-component W-Re, Ni-W, Mo-Re alloys, namely: ''charge superposition'' and ''weight percents''. It is concluded that the technique of ''charge superposition'' is the only grounded calculation technique of specific rates of dissolution for alloys [ru

Exact comparison of dose rate measurements and calculation of TN12/2 packages

International Nuclear Information System (INIS)

Taniuchi, H.; Matsuda, F.

1998-01-01

Both of dose rate measurements of TN 12/2 package and calculations by Monte Carlo code MORSE in SCALE code system and MCNP were performed to evaluate the difference between the measurement and the calculation and finding out the cause of the difference. The calculated gamma-ray dose rates agreed well with measured ones, but calculated neutron dose rates overestimated more than a factor of 1.7. When considering the cause of the difference and applying the modification into the neutron calculation, the calculated neutron dose rates become to agree well, and the factor decreased to around 1.3. (authors)

The effect of composition of mixture on rate of radiation initiation of chain reactions

International Nuclear Information System (INIS)

Poluehktov, V.A.; Begishev, I.R.; Podkhalyuzin, A.T.; Babkina, Eh.I.; Morozov, V.A.; Shapovalov, V.V.

1977-01-01

The effect of the composition of starting components on the rate of a number of chain liquid-phase reactions initiated by γ-quanta of Co 60 has been investigated at constant temperature and dosage rate. In regard to 1,1-difluoroethane chlorination, cyclohexene phosphorylation and adamantane alkylation with hexafluoropropylene reactions, abnormal effect of the reagent compositions on reaction rates has been discovered. The possible radical - starting molecule complexing reaction and molecular complexing from the starting components have been considered

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 rate has been determined using a Monte Carlo method. Hydrodynamic nova model calculations have been performed using this new reaction rate. These models show that remaining uncertainties in the 34S(p ,γ ) rate 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.

Reaction Cross Section Calculations in Neutron Induced Reactions and GEANT4 Simulation of Hadronic Interactions for the Reactor Moderator Material BeO

Directory of Open Access Journals (Sweden)

Veli ÇAPALI

2016-05-01

Full Text Available BeO is one of the most common moderator material for neutron moderation; due to its high density, neutron capture cross section and physical-chemical properties that provides usage at elevated temperatures. As it’s known, for various applications in the field of reactor design and neutron capture, reaction cross–section data are required. The cross–sections of (n,α, (n,2n, (n,t, (n,EL and (n,TOT reactions for 9Be and 16O nuclei have been calculated by using TALYS 1.6 Two Component Exciton model and EMPIRE 3.2 Exciton model in this study. Hadronic interactions of low energetic neutrons and generated isotopes–particles have been investigated for a situation in which BeO was used as a neutron moderator by using GEANT4, which is a powerful simulation software. In addition, energy deposition along BeO material has been obtained. Results from performed calculations were compared with the experimental nuclear reaction data exist in EXFOR.

Calculation of nuclear reaction parameters with the generator co-ordinate method and their interpretation

International Nuclear Information System (INIS)

Beck, R.; Mihailovic, M.V.; Poljsak, M.

1980-05-01

Collisions between complex nuclei are described variationally in terms of the GCM with the aim to provide an evidence that it is a manageable calculational procedure. The variational principle of Kohn and Kato is used to derive the expression for the K matrix. The space of scattering states is spanned entirely by antisymmetrized products of shell model wave functions describing separate clusters; the generator coordinate is the separation between the two shell model potentials. Scattering boundary conditions are enforced by solving an integral equation for the channel GC amplitude in each open channel separately. The main part of evaluation of collision parameters is performed by calculating double integrals of a form factor between channel GC amplitudes. A theorem about a property of the form factors is proved which allows reduction of the amount of work needed to calculate double integrals. The application of the method to the elastic 3 H to 4 He scattering has shown the feasibility of the calculation. It is shown how an analysis of calculated scattering parameters and corresponding scattering states in terms of quasibound states enables one to make a consistent comparison with experiment and to extract some knowledge of the reaction mechanism. Finally a comparative list of the calculational procedures of the GCM and RGM for reactions is made. (author)

Accurate label-free reaction kinetics determination using initial rate heat measurements

Science.gov (United States)

Ebrahimi, Kourosh Honarmand; Hagedoorn, Peter-Leon; Jacobs, Denise; Hagen, Wilfred R.

2015-01-01

Accurate label-free methods or assays to obtain the initial reaction rates have significant importance in fundamental studies of enzymes and in application-oriented high throughput screening of enzyme activity. Here we introduce a label-free approach for obtaining initial rates of enzyme activity from heat measurements, which we name initial rate calorimetry (IrCal). This approach is based on our new finding that the data recorded by isothermal titration calorimetry for the early stages of a reaction, which have been widely ignored, are correlated to the initial rates. Application of the IrCal approach to various enzymes led to accurate enzyme kinetics parameters as compared to spectroscopic methods and enabled enzyme kinetic studies with natural substrate, e.g. proteases with protein substrates. Because heat is a label-free property of almost all reactions, the IrCal approach holds promise in fundamental studies of various enzymes and in use of calorimetry for high throughput screening of enzyme activity. PMID:26574737

Inclusive charged-current neutrino-nucleus reactions calculated with the relativistic quasiparticle random-phase approximation

International Nuclear Information System (INIS)

Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.

2008-01-01

Inclusive neutrino-nucleus cross sections are calculated using a consistent relativistic mean-field theoretical framework. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described with the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited nuclear states are calculated in the relativistic quasiparticle random-phase approximation. Illustrative test calculations are performed for charged-current neutrino reactions on 12 C, 16 O, 56 Fe, and 208 Pb, and results compared with previous studies and available data. Through the use of the experimental neutrino fluxes, the averaged cross sections are evaluated for nuclei of interest for neutrino detectors. We analyze the total neutrino-nucleus cross sections and the evolution of the contribution of the different multipole excitations as a function of neutrino energy. The cross sections for reactions of supernova neutrinos on 16 O and 208 Pb target nuclei are analyzed as functions of the temperature and chemical potential

Application of evaporation model to the calculation of energy spectrum and angular distribution of recoil nuclei from neutron induced reaction

Energy Technology Data Exchange (ETDEWEB)

Takeda, Y; Sugimoto, M; Sugiyama, K [Tohoku Univ., Sendai (Japan). Faculty of Engineering

1978-12-01

Calculated angular distributions and energy spectra from 14.8 MeV neutron induced (n,2n) reactions based on a simple evaporation model were obtained by means of the Monte Carlo method. It was ascertained that the effects on the spectra of the method of determining the nuclear temperature and the value of the level density parameter are much smaller than those of the reaction Q-value and the nuclear mass. As a check on the calculational procedure, results of similar calculations were compared with the experimental recoil escape efficiency for /sup 27/Al(n,..cap alpha..)/sup 24/Na reaction. Distortions of the energy spectra in thick target materials were also obtained. These results suggest that this model is fully applicable to the calculation of primary knock-on atoms distributions from various nuclear reactions.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Science.gov (United States)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Determination of constant of chemical reaction rate in the process of steel treatment in the endothermal atmosphere

International Nuclear Information System (INIS)

Gyulikhandanov, E.L.; Kislenkov, V.V.

1978-01-01

The high-temperature method was applied to measuring a relative variation in the electrical resistance of a thin steel foil prepared from the 12KhN3A, 18Kh2N4VA, 20KhGNR, and 20Kh3MVF steels during its carburization and decarburization, and determined was the temperature dependence of the reaction rate of the interaction of the endothermal atmosphere of different compositions with the analloyed γ-Fe. A connection has been established between the reaction rate constant and the thermodynamic activity of carbon in the alloyed austenite at the temperature of about 925 deg C, corresponding to the cementation temperature. This provides the quantitative estimation of the above value for any alloyed steels and with the presence of numerical values of diffusion coefficients; this also enables one to carry out an accurate calculation of the distribution of carbon throughout the depth of a layer when effecting the cementation in the endothermal atmosphere

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.

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.…

Measurements of the nuclear reaction rates and spectral indices along the radius of the fuel pellets of the IPEN/MB-01 reactor

International Nuclear Information System (INIS)

Bitelli, Ulysses d'Utra; Mura, Luis Felipe L.; Fanaro, Leda C.C.B.

2009-01-01

This work presents the measures of the nuclear reaction rates along of the radial direction of the fuel pellet by irradiation and posterior gamma spectrometry of a thin slice of fuel pellet of UO 2 at 4.3% enrichment. From its irradiation the rate of radioactive capture and fission are measures as a function of the radius of the pellet disk using a HPGe detector. Diverse lead collimators of changeable diameters have been used for this purpose. Simulating the fuel pellet in the pin fuel of the IPEN/MB-01 reactor, a thin disk is used, being inserted in the interior of a dismountable fuel rod. This fuel rod is then placed in the central position of the IPEN/MB-01 reactor core and irradiated during 1 hour under a neutron flux of 5.10 8 n/cm 2 s. The nuclear reaction of radioactive capture occurs in the atoms of U- 238 that when absorbs a neutron transmutes into U- 239 of half-life of only 23 minutes. Thus, it is opted for the detection of the Np- 239 , radionuclide derivative of the radioactive decay of the U- 239 and that has a measurable half-life (2.335 days). In gamma spectrometry 11 collimators with different diameters have been used, consequently, the gamma spectrometry is made in function of the diameter (radius) of the irradiated UO 2 fuel pellet disk, thus is possible to get the average value of the counting for each collimator in function of the specific pellet radius. These values are directly proportional to the radioactive capture nuclear reaction rates. The same way the nuclear fission rate occurs in the atoms of the U- 235 that produce different fission products such as Ce- 143 with a yield fission of 5.9% and applying the same procedure the fission nuclear reaction rate is obtained. This work presents some calculated values of nuclear reaction rate of radioactive capture and fission along of the radial direction of the fuel pellet obtained by Monte Carlo methodology using the MCNP-4C code. The relative values obtained are compared with experimental

Photoionization cross sections and Auger rates calculated by many-body perturbation theory

International Nuclear Information System (INIS)

Kelly, H.P.

1976-01-01

Methods for applying the many body perturbation theory to atomic calculations are discussed with particular emphasis on calculation of photoionization cross sections and Auger rates. Topics covered include: Rayleigh--Schroedinger theory; many body perturbation theory; calculations of photoionization cross sections; and Auger rates

Accounting for chemical kinetics in field scale transport calculations

International Nuclear Information System (INIS)

Bryan, N.D.

2005-01-01

The modelling of column experiments has shown that the humic acid mediated transport of metal ions is dominated by the non-exchangeable fraction. Metal ions enter this fraction via the exchangeable fraction, and may transfer back again. However, in both directions these chemical reactions are slow. Whether or not a kinetic description of these processes is required during transport calculations, or an assumption of local equilibrium will suffice, will depend upon the ratio of the reaction half-time to the residence time of species within the groundwater column. If the flow rate is sufficiently slow or the reaction sufficiently fast then the assumption of local equilibrium is acceptable. Alternatively, if the reaction is sufficiently slow (or the flow rate fast), then the reaction may be 'decoupled', i.e. removed from the calculation. These distinctions are important, because calculations involving chemical kinetics are computationally very expensive, and should be avoided wherever possible. In addition, column experiments have shown that the sorption of humic substances and metal-humate complexes may be significant, and that these reactions may also be slow. In this work, a set of rules is presented that dictate when the local equilibrium and decoupled assumptions may be used. In addition, it is shown that in all cases to a first approximation, the behaviour of a kinetically controlled species, and in particular its final distribution against distance at the end of a calculation, depends only upon the ratio of the reaction first order rate to the residence time, and hence, even in the region where the simplifications may not be used, the behaviour is predictable. In this way, it is possible to obtain an estimate of the migration of these species, without the need for a complex transport calculation. (orig.)

Efficient calculation of atomic rate coefficients in dense plasmas

Science.gov (United States)

Aslanyan, Valentin; Tallents, Greg J.

2017-03-01

Modelling electron statistics in a cold, dense plasma by the Fermi-Dirac distribution leads to complications in the calculations of atomic rate coefficients. The Pauli exclusion principle slows down the rate of collisions as electrons must find unoccupied quantum states and adds a further computational cost. Methods to calculate these coefficients by direct numerical integration with a high degree of parallelism are presented. This degree of optimization allows the effects of degeneracy to be incorporated into a time-dependent collisional-radiative model. Example results from such a model are presented.

The Atmospheric Oxidation of Volatile Organic Compounds Through Hydrogen Shift Reactions

DEFF Research Database (Denmark)

Knap, Hasse Christian

a radical is denoted as a H-shift reaction. Quantum chemical calculations were carried out to investigate the potential energy surface of the H-shift reactions and the subsequent decomposition pathways. The transition state theory including the Eckart quantum tunneling correction have been used to calculate...... the reaction rate constants of the H-shift reactions. The autoxidation of volatile organic compounds is an important oxidation mechanism that produces secondary organic aerosols (SOA) and recycles hydroxyl (OH) radicals. The autoxidation cycle produces a second generation peroxy radical (OOQOOH) through...... a series of H-shift reactions and O2 attachments. I have investigated the H-shift reactions in two OOQOOH radicals (hydroperoxy peroxy radicals and hydroperoxy acyl peroxy radicals). The H-shift reaction rate constants have been compared with the bimolecular reaction rate constants of the peroxy radicals...

Uranium/water vapor reactions in gaseous atmospheres

International Nuclear Information System (INIS)

Jackson, R.L.; Condon, J.B.; Steckel, L.M.

1977-07-01

Experiments have been performed to determine the effect of varying humidities, gaseous atmospheres, and temperatures on the uranium/water vapor reaction. A balance, which allowed continuous in-system weighings, was used to determine the rates of the uranium/water vapor reactions at water vapor pressures of 383, 1586, and 2853 Pa and at temperatures of 80, 100, and 150 0 C in atmospheres of hydrogen, argon, or argon/oxygen mixtures. Based on rate data, the reactions were characterized as hydriding or nonhydriding. Hydriding reactions were found to be preferred in moist hydrogen systems at the higher temperatures and the lower humidities. The presence of hydrogen in hydriding systems was found to initially inhibit the reaction, but causes an acceleration of the rate in the final stages. In general, reaction rates of hydriding systems approached the hydriding rates calculated and observed in dry hydrogen. Hydriding and nonhydriding reaction rates showed a positive correlation to temperature and water vapor pressure. Final reaction rates in moist argon/oxygen mixtures of 1.93, 4.57, and 9.08 mole percent oxygen were greater than the rates observed in moist hydrogen or argon. Final reaction rates were negatively correlated to the oxygen concentration

Neutrino-induced charged-current reaction rates for r-process nuclei

CERN Document Server

Langanke, K

2001-01-01

Neutrino-induced reactions play an important role during and after the r-process if it occurs in an environment with extreme neutrino fluxes, as in the neutrino-driven wind model or neutron star mergers. The neutrino reactions can excite the daughter nucleus above the neutron threshold, which is quite low for r-process nuclei. Thus the daughter nucleus will decay by emission of one or several neutrons. We have calculated the relevant total (nu sub e , e sup -) cross sections as well as the partial neutron spallation cross sections for r-process nuclei with neutron numbers N=41-135 and proton numbers Z=21-82. The supernova neutrino spectrum is described by a Fermi-Dirac distribution with various temperature parameters between T=2.8 MeV and T=10 MeV and with the degeneracy parameters alpha=0 and alpha=3. Our calculations of the nuclear response are based on the random phase approximation and consider allowed as well as forbidden transitions.

Ab initio calculation of the transition-state properties and addition rate constants for H + C2H2 and selected isotopic analogues

International Nuclear Information System (INIS)

Harding, L.B.; Wagner, A.F.; Bowman, J.M.; Schatz, G.C.; Christoffel, K.

1982-01-01

GVB-POL-CI ab initio calculations of the geometries, energetics, and normal mode frequencies of C 2 H 2 , C 2 H 3 , and the transition state for the addition reaction of H + C 2 H 2 are presented. In addition, normal mode frequencies for the isotopic variants D + C 2 D 2 , D + C 2 H 2 , and H + C 2 D 2 are preented. These results are compared to experimental values for C 2 H 2 and to ab initio values of Hagase and Kern, and semiempirical values of Keil, Lynch, Cowfer, and Michael. The results are also used to calculate the apparent bimolecular addition rate constant using conventional RRKM theory for chemical activation. The calculated rate constants and their isotopic variants are compared as a function of temperature and pressure to available experimental information. The agreement is little different from that obtained by Keil et al. with a similar calculation using semiempirical values for acetylene, transition-state, and vinyl radical properties. In particular, the calculated high-pressure limit of the rate constant appears to be at least 1 order of magnitude higher than the experimental limit. Several possible reasons for this discrepancy are discussed

Implementation of a vibrationally linked chemical reaction model for DSMC

Science.gov (United States)

Carlson, A. B.; Bird, Graeme A.

1994-01-01

A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

Effects of Surfactants on the Rate of Chemical Reactions

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