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Sample records for reactions nucleaires theorie

  1. Direct interaction in nuclear reactions: a theory; L'interaction directe dans les reactions nucleaires: theorie

    Energy Technology Data Exchange (ETDEWEB)

    Dominicis, C.T. de [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    General treatment of the foundations of direct interaction in nuclear reactions; representation of the instantaneous elastic scattering amplitude by the scattering amplitude due to a complex potential; expansion of the instantaneous inelastic scattering amplitude and discussion of the 1. Bohr approximation (distorted waves) contribution to individual and collective states of excitation. (author) [French] Expose general sur les fondements de l'interaction directe dans les reactions nucleaires; representation de l'amplitude de diffusion instantanee elastique par celle due a un potentiel complexe; developpement de l'amplitude de diffusion instantanee inelastique et discussion de la contribution de la premiere approximation de Bohr (sur des distendues) a l'excitation d'etats individuels et collectifs. (auteur)

  2. A comprehensive survey of nuclear reactions; Panorama des reactions nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Cugnon, J. [Liege Univ., IFPA, AGO Dept. (Belgium)

    2007-07-01

    The various mechanisms of nuclear reactions are surveyed and classified in different regimes, based on the notions of coherent mechanisms and hard versus soft processes. The emphasis is put on the concepts at the basis of the understanding of these regimes and on the elements of nuclear structure which are involved in these different regimes, as well as the on the possibility of extracting this information. Due to lack of space and for pedagogical reasons, the discussion is limited to nucleon-induced and light-ion-induced reactions. However, a few remarks are given concerning some specific probes, such as weakly bound projectiles or neutron-rich nuclei. (author)

  3. Study of some continuous spectra produced by nuclear reactions with light nuclei; Etude de quelques spectres continus produits par reactions nucleaires avec des noyaux legers

    Energy Technology Data Exchange (ETDEWEB)

    Marquez, L

    1966-07-01

    The continuous spectra coming from several nuclear reactions with light nuclei were measured. The spectra can be explained by a two-step reaction mechanism; however, the reactions produced by {sup 6}Li are different. A mechanism was proposed to explain their spectra based on the following assumptions: {sup 6}Li makes a nuclear molecule with the target which subsequently breaks up in such a way that an {alpha} particle comes out with the kinetic energy that it has in the molecule. The calculated spectra and those measured are in good agreement. (author) [French] Nous avons mesure les spectres continus produits dans plusieurs reactions nucleaires avec des noyaux legers. A l'exception des spectres produits par {sup 6}Li, on a trouve qu'on pouvait expliquer ces spectres par le mecanisme des reactions en deux etapes. Nous avons propose un mecanisme pour expliquer les spectres produits par {sup 6}Li. On suppose que {sup 6}Li forme une molecule nucleaire avec la cible qui eclate ensuite de facon telle qu'une particule alpha de la molecule sort avec l'energie cinetique de son mouvement propre dans la molecule. Les spectres calcules avec ces hypotheses et les spectres mesures sont en bon accord. (auteur)

  4. Theory of inclusive pionic reactions

    International Nuclear Information System (INIS)

    Oset, E.; Salcedo, L.L.; Strottman, D.

    1985-01-01

    A theory is developed for all the inclusive pion nuclear reactions, quasielastic, single charge exchange, double charge exchange and absorption, around the resonance region. The theory is based on the isobar hole model and makes an expansion in the number of particle-hole excitations. Up to 3p3h for pion absorption and 2p2h for quasielastic or charge exchange, where good convergence is found, are considered. The results obtained with this theory agree remarkably well with experiment for the different reactions and different nuclei in a wide region of energies around resonance

  5. Statistical theory of breakup reactions

    International Nuclear Information System (INIS)

    Bertulani, Carlos A.; Descouvemont, Pierre; Hussein, Mahir S.

    2014-01-01

    We propose an alternative for Coupled-Channels calculations with loosely bound exotic nuclei (CDCC), based on the the Random Matrix Model of the statistical theory of nuclear reactions. The coupled channels equations are divided into two sets. The first set, described by the CDCC, and the other set treated with RMT. The resulting theory is a Statistical CDCC (CDCC s ), able in principle to take into account many pseudo channels. (author)

  6. Statistical theory of breakup reactions

    Energy Technology Data Exchange (ETDEWEB)

    Bertulani, Carlos A., E-mail: carlos.bertulani@tamuc.edu [Department of Physics and Astronomy, Texas A and M University-Commerce, Commerce, TX (United States); Descouvemont, Pierre, E-mail: pdesc@ulb.ac.be [Physique Nucleaire Theorique et Physique Mathematique, Universite Libre de Bruxelles (ULB), Brussels (Belgium); Hussein, Mahir S., E-mail: hussein@if.usp.br [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Instituto de Estudos Avancados

    2014-07-01

    We propose an alternative for Coupled-Channels calculations with loosely bound exotic nuclei (CDCC), based on the the Random Matrix Model of the statistical theory of nuclear reactions. The coupled channels equations are divided into two sets. The first set, described by the CDCC, and the other set treated with RMT. The resulting theory is a Statistical CDCC (CDCC{sub s}), able in principle to take into account many pseudo channels. (author)

  7. Scattering theory and chemical reactions

    International Nuclear Information System (INIS)

    Kuppermann, A.

    1988-01-01

    In this course, scattering theory and chemical reactions are presented including scattering of one particle by a potential, n-particle systems, colinear triatomic molecules and the study of reactive scattering for 3-dimensional triatomic systems. (A.C.A.S.) [pt

  8. Giant resonances: reaction theory approach

    International Nuclear Information System (INIS)

    Toledo Piza, A.F.R. de; Foglia, G.A.

    1989-09-01

    The study of giant resonances through the use of reaction theory approach is presented and discussed. Measurements of cross-sections to the many available decay channels following excitation of giant multipole resonances (GMR) led one to view these phenomena as complicated dynamical syndromes so that theoretical requirements for their study must be extended beyond the traditional bounds of nuclear structure models. The spectra of decay products following GMR excitation in heavy nuclei are well described by statistical model (Hauser-Feshback, HF) predictions indicated that spreading of the collective modes plays a major role in shaping exclusive cross-sections. (A.C.A.S.) [pt

  9. Cluster model in reaction theory

    International Nuclear Information System (INIS)

    Adhikari, S.K.

    1979-01-01

    A recent work by Rosenberg on cluster states in reaction theory is reexamined and generalized to include energies above the threshold for breakup into four composite fragments. The problem of elastic scattering between two interacting composite fragments is reduced to an equivalent two-particle problem with an effective potential to be determined by extremum principles. For energies above the threshold for breakup into three or four composite fragments effective few-particle potentials are introduced and the problem is reduced to effective three- and four-particle problems. The equivalent three-particle equation contains effective two- and three-particle potentials. The effective potential in the equivalent four-particle equation has two-, three-, and four-body connected parts and a piece which has two independent two-body connected parts. In the equivalent three-particle problem we show how to include the effect of a weak three-body potential perturbatively. In the equivalent four-body problem an approximate simple calculational scheme is given when one neglects the four-particle potential the effect of which is presumably very small

  10. The unified theory of nuclear reactions

    International Nuclear Information System (INIS)

    Tobocman, W.

    A unified nuclear reaction theory is a formalism for the scattering reactions of many-body nuclear systems which is capable of describing both direct interaction and compound nucleus formation processes. The Feshbach projection operator formalism is the original unified nuclear reaction theory. An alternative unified nuclear reaction theory called the X-matrix formalism is described. The X-matrix formalism is a generalization of the Brown-de Dominicis formalism. It does not require projection operators and is readly applied to rearrangement collisions

  11. Systematic uncertainties in direct reaction theories

    International Nuclear Information System (INIS)

    Lovell, A E; Nunes, F M

    2015-01-01

    Nuclear reactions are common probes to study nuclei and in particular, nuclei at the limits of stability. The data from reaction measurements depend strongly on theory for a reliable interpretation. Even when using state-of-the-art reaction theories, there are a number of sources of systematic uncertainties. These uncertainties are often unquantified or estimated in a very crude manner. It is clear that for theory to be useful, a quantitative understanding of the uncertainties is critical. Here, we discuss major sources of uncertainties in a variety of reaction theories used to analyze (d,p) nuclear reactions in the energy range E d = 10–20 MeV, and we provide a critical view on how these have been handled in the past and how estimates can be improved. (paper)

  12. Reciprocity theory of homogeneous reactions

    Science.gov (United States)

    Agbormbai, Adolf A.

    1990-03-01

    The reciprocity formalism is applied to the homogeneous gaseous reactions in which the structure of the participating molecules changes upon collision with one another, resulting in a change in the composition of the gas. The approach is applied to various classes of dissociation, recombination, rearrangement, ionizing, and photochemical reactions. It is shown that for the principle of reciprocity to be satisfied it is necessary that all chemical reactions exist in complementary pairs which consist of the forward and backward reactions. The backward reaction may be described by either the reverse or inverse process. The forward and backward processes must satisfy the same reciprocity equation. Because the number of dynamical variables is usually unbalanced on both sides of a chemical equation, it is necessary that this balance be established by including as many of the dynamical variables as needed before the reciprocity equation can be formulated. Statistical transformation models of the reactions are formulated. The models are classified under the titles free exchange, restricted exchange and simplified restricted exchange. The special equations for the forward and backward processes are obtained. The models are consistent with the H theorem and Le Chatelier's principle. The models are also formulated in the context of the direct simulation Monte Carlo method.

  13. Statistical theory of neutron nuclear reactions

    International Nuclear Information System (INIS)

    Moldauer, P.A.

    1980-01-01

    The statistical theory of average neutron nucleus reaction cross sections is reviewed with emphasis on the justification of the Hauser Feshbach formula and its modifications for situations including isolated compound nucleus resonances, overlapping and interfering resonances, the competition of compound and direct reactions, and continuous treatment of residual nuclear states. (author)

  14. Statistical theory of neutron nuclear reactions

    International Nuclear Information System (INIS)

    Moldauer, P.A.

    1978-02-01

    The statistical theory of average neutron nucleus reaction cross sections is reviewed with emphasis on the justification of the Hauser Feshbach formula and its modifications for situations including isolated compound nucleus resonances, overlapping and interfering resonances, the competition of compound and direct reactions, and continuous treatment of residual nuclear states

  15. Statistical theory of neutron nuclear reactions

    International Nuclear Information System (INIS)

    Moldauer, P.A.

    1975-01-01

    The statistical theory of average neutron nucleus reaction cross sections is reviewed with emphasis on the justification of the Hauser Feshbach formula and its modifications for situations including isolated compound nucleus resonances, overlapping and interfering resonances, the competition of compound and direct reactions, and continuous treatment of residual nuclear states. 3 figures

  16. Statistical theory of neutron-nuclear reactions

    International Nuclear Information System (INIS)

    Moldauer, P.A.

    1981-01-01

    In addition to the topics dealt with by the author in his lectures at the Joint IAEA/ICTP Course held at Trieste in 1978, recent developments in the statistical theory of multistep reactions are reviewed as well as the transport theory and intranuclear cascade approaches to the description of nuclear multi-step processes. (author)

  17. Dispersion Theory of Direct Nuclear Reactions

    International Nuclear Information System (INIS)

    Shapiro, I.S.

    1963-01-01

    The main difficulty of nuclear theory is that nuclei contain many (i. e. more than two) but not too many particles. Therefore, the precise equations of motion (Schrodinger equation) become practically useless, and at the same time it is impossible to apply statistical methods with confidence. The latter circumstance is graphically expressed in direct nuclear reactions. The essence of these phenomena consists in that a particle hitting the target nucleus transfers its energy and momentum either to one nuclear nucleon or to a comparatively small group of nucleons. This fact would not by itself be surprising if at the same time we did not observe a directly opposite picture corresponding to the production of a compound nucleus, i. e. the statistical distribution among all degrees of freedom of the energy transferred to the nucleus. In macroscopic physics the co-existence of. such processes is impossible since they would contradict the second law of thermodynamics. Such processes occur quite often in nuclear physics because of the inapplic- ability of the asymptotic laws of the theory of probabilities. Since statistical methods were obviously unsuited for the direct process theory, this led to the conviction that it was necessary to return to the Schrodinger equation for a system of many interacting particles. But the technique of solving such equations is still confined to perturbation theory and therefore it was the latter that was used to describe direct nuclear reactions despite the fact that the interaction between nucleons is strong and the application of perturb- ation theory to the interaction of free nucleons (to n-p or p-p scattering, for example) leads to results which strongly contradict experimental data. The results of the application of perturbation theory to direct nuclear reactions sometimes agree with experimental data and sometimes cqntradict them, but in either case they can hardly satisfy the investigator because it seems impossible to give the

  18. Dispersion Theory of Direct Nuclear Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Shapiro, I. S. [Institute Of Theoretical And Experimental Physics, Moscow, USSR (Russian Federation)

    1963-01-15

    The main difficulty of nuclear theory is that nuclei contain many (i. e. more than two) but not too many particles. Therefore, the precise equations of motion (Schrodinger equation) become practically useless, and at the same time it is impossible to apply statistical methods with confidence. The latter circumstance is graphically expressed in direct nuclear reactions. The essence of these phenomena consists in that a particle hitting the target nucleus transfers its energy and momentum either to one nuclear nucleon or to a comparatively small group of nucleons. This fact would not by itself be surprising if at the same time we did not observe a directly opposite picture corresponding to the production of a compound nucleus, i. e. the statistical distribution among all degrees of freedom of the energy transferred to the nucleus. In macroscopic physics the co-existence of. such processes is impossible since they would contradict the second law of thermodynamics. Such processes occur quite often in nuclear physics because of the inapplic- ability of the asymptotic laws of the theory of probabilities. Since statistical methods were obviously unsuited for the direct process theory, this led to the conviction that it was necessary to return to the Schrodinger equation for a system of many interacting particles. But the technique of solving such equations is still confined to perturbation theory and therefore it was the latter that was used to describe direct nuclear reactions despite the fact that the interaction between nucleons is strong and the application of perturb- ation theory to the interaction of free nucleons (to n-p or p-p scattering, for example) leads to results which strongly contradict experimental data. The results of the application of perturbation theory to direct nuclear reactions sometimes agree with experimental data and sometimes cqntradict them, but in either case they can hardly satisfy the investigator because it seems impossible to give the

  19. Radiation reaction in nonrelativistic quantum theory

    International Nuclear Information System (INIS)

    Sharp, D.H.

    1979-01-01

    Some recent work is reviewed on the quantum theory of radiation reaction. The starting point is the Heisenberg operator equation of motion for a nonrelativistic point electron coupled to the quantized electromagnetic field. It is shown that this equation, in contrast to its classical counterpart, leads to a finite value for the electrostatic self-energy of a point electron and, for values of the fine structure constant α approximately less than 1, admits neither runaway behavior nor noncausal motion. Furthermore, the correspondence limit of the solution to the quantum mechanical equation of motion agrees with that of the Lorentz--Dirac theory in the classical regime, but without the imposition of additional conditions and with no possibility of observable noncausality. Thus, a consistent picture of a classical point electron emerges in the correspondence limit of the quantum mechanical theory. 17 references

  20. Lin's theory of flux and nuclear reactions

    International Nuclear Information System (INIS)

    Ping-Wha Lin

    2002-01-01

    Mathematical development of Lin's theory of flux is presented. Based on the Theory, when a chemical reaction system is subjected to a high time rate of temperature change, it changes from equilibrium to non-equilibrium conditions. It is proved mathematically that, when a gas system is subjected to a high time rate of temperature increase, the activities of particles (molecules, atoms or nuclei, and electrons) are increased: the particles are accelerated; frequencies and amplitudes of electron and atomic vibrations in a molecule increased; average kinetic energy of the particles increased; atomic bonds are ruptured; electrons are caused to leave their orbits. If most or all of the electrons leave their orbits, the gas fluid becomes plasma, which is very active chemically. The acceleration of nuclei in the dynamic condition can lead to nuclear reactions. In the pilot plant studies conducted at Research Triangle, NC, USA, for SO 2 conversion to SO 3 by rapid heating, a 10-ft high vertically fired combustor (VFC) was used. Air containing 0.5% SO 2 is forced continuously through the VFC, where it is heated by burners for conversion of SO 2 to SO 3 . During the idle period of operation, no external heat is added to the system by turning off the burners. It is observed that, as the air passing through the VFC during the idle period of sixteen hours, the temperature of the flowing air consistently rises up rapidly from ambient temperature (90 deg F) at inlet of the VFC to an average temperature as high as 582 deg F (in the range of 840 deg F to 455 deg F) at one section of the VFC, an increase of about 500 deg F. The air flow temperature increase of such large magnitude and long duration clearly indicates that nuclear reactions are present in VFC. It is also found that the water vapour in the air stream has completely disappeared in the VFC, for no sulphuric acid formation resulting from the reaction of water and SO 3 is detected there. Presumably, the water vapour in the

  1. New methods in nuclear reaction theory

    International Nuclear Information System (INIS)

    Redish, E.F.

    1979-01-01

    Standard nuclear reaction methods are limited to treating problems that generalize two-body scattering. These are problems with only one continuous (vector) degree of freedom (CDOF). The difficulty in extending these methods to cases with two or more CDOFs is not just the additional numerical complexity: the mathematical problem is usually not well-posed. It is hard to guarantee that the proper boundary conditions (BCs) are satisfied. Since this is not generally known, the discussion is begun by considering the physics of this problem in the context of coupled-channel calculations. In practice, the difficulties are usually swept under the rug by the use of a highly developed phenomenology (or worse, by the failure to test a calculation for convergence). This approach limits the kind of reactions that can be handled to ones occurring on the surface of where a second CDOF can be treated perturbatively. In the past twenty years, the work of Faddeev, the quantum three-body problem has been solved. Many techniques (and codes) are now available for solving problems with two CDOFs. A method for using these techniques in the nuclear N-body problem is presented. A set of well-posed (connected kernal) equations for physical scattering operators is taken. Then it is shown how approximation schemes can be developed for a wide range of reaction mechanisms. The resulting general framework for a reaction theory can be applied to a number of nuclear problems. One result is a rigorous treatment of multistep transfer reactions with the possibility of systematically generating corrections. The application of the method to resonance reactions and knock-out is discussed. 12 figures

  2. International reactions after the resumption of nuclear tests: lot of noise for nothing?; Les reactions internationales a la reprise des essais nucleaires: beaucoup de bruit pour rien?

    Energy Technology Data Exchange (ETDEWEB)

    Montesquieu, E. de

    1996-07-01

    In 1995, the French President announced that France would perform an ultimate campaign of nuclear tests before a complete banishment as soon as spring 1996. The campaign effectively ended on time and six tests took place between September 5, 1995 and January 27, 1996. The disarmament process went on and the international negotiations in progress at that time were not affected by the French policy. However, this campaign has caused a strong emotion, if not in the entire World, at least in part of the planet and in particular in Western Europe. This report analyses the reactions from the different governments and from the public opinion and shows their impact on the French diplomacy. Content: Part 1 - general considerations: 1 - lot of noise for nothing?: the objectives of French diplomacy; the acts (a quasi lack of sanctions, a temporary degradation of our relations with a limited number of countries); the rhetoric (diplomatic regrets in first time, slip-ups in the second time, the public opinion weight); 2 - the lessons learnt: the opinion and the management of the foreign policy (the image of France, the communication fight); the geopolitical lessons (European Union: community solidarity and European defense; the South Pacific area); 3 - a case study: Japan: the time of uncertainties (domestic situation, external policy); the Japanese reactions after the tests resumption. Part 2 - synthesis of reactions after the resumption of nuclear tests by France: Pacific bordering countries (South Pacific, Latin America); Western Europe countries; non-European countries; Conclusions.

  3. Contribution to the study of the evolution of radiation induced He in Be O; Etudes sur l'evolution de l'helium produit par reactions nucleaires dans l'oxyde de beryllium

    Energy Technology Data Exchange (ETDEWEB)

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

    1966-11-15

    The purpose of this work in-pile investigation of He formed by (n, 2n) and (n, {alpha}) nuclear reactions, released from irradiated BeO, in the temperature range 1000 - 1350 deg. C. The experimental results show that, for an instantaneous neutron fast flux of 10{sup 13} n cm{sup -2} sec{sup -1}, an equilibrium is attempted, after several days, for a part lower than 20 per cent of the quantity of He formed, theoretically calculated from the neutron cross sections of nuclear reactions, and from the analytical form of the neutron fast flux, releases from the solid. The validity of the values of calculated helium and the gas chromatographic analytical method are also verified by dissolution of the BeO pellets in cryolite. A new fast neutron flux measuring method may be so defined. The discussion of the experimental results enables to establish that the processus of He release is characterized by two phenomena: the first one which controls the release of He atoms out of the solid and the second which reveals a capture processus, connected to the irradiation and probably due to the vacancies induced in the lattice. (author) [French] On etudie en pile le degagement de l'helium forme par reactions nucleaires (n, 2 n) et (n, {alpha}) dans l'oxyde de beryllium irradie entre 1000 et 1350 deg. C. Les resultats experimentaux montrant que, pour un flux rapide instantane de 10{sup 13} n{sub r} cm{sup -2} s{sup -1}, on aboutit, au bout de quelques jours, a un etat d'equilibre pour lequel une partie, inferieure a 20 pour cent de la quantite d'helium forme, calculee theoriquement a partir des sections efficaces des reactions nucleaires et de la forme analytique du flux rapide, s'echappe du solide. On verifie egalement par dissolution des echantillons de BeO dans la cryolithe la validite du calcul de l'helium et de la methode de dosage par chromatographie en phase gazeuse. On peut ainsi definir une methode nouvelle de mesure des flux rapides. La discussion des resultats experimentaux

  4. Contribution to the study of the evolution of radiation induced He in Be O; Etudes sur l'evolution de l'helium produit par reactions nucleaires dans l'oxyde de beryllium

    Energy Technology Data Exchange (ETDEWEB)

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

    1966-11-15

    The purpose of this work in-pile investigation of He formed by (n, 2n) and (n, {alpha}) nuclear reactions, released from irradiated BeO, in the temperature range 1000 - 1350 deg. C. The experimental results show that, for an instantaneous neutron fast flux of 10{sup 13} n cm{sup -2} sec{sup -1}, an equilibrium is attempted, after several days, for a part lower than 20 per cent of the quantity of He formed, theoretically calculated from the neutron cross sections of nuclear reactions, and from the analytical form of the neutron fast flux, releases from the solid. The validity of the values of calculated helium and the gas chromatographic analytical method are also verified by dissolution of the BeO pellets in cryolite. A new fast neutron flux measuring method may be so defined. The discussion of the experimental results enables to establish that the processus of He release is characterized by two phenomena: the first one which controls the release of He atoms out of the solid and the second which reveals a capture processus, connected to the irradiation and probably due to the vacancies induced in the lattice. (author) [French] On etudie en pile le degagement de l'helium forme par reactions nucleaires (n, 2 n) et (n, {alpha}) dans l'oxyde de beryllium irradie entre 1000 et 1350 deg. C. Les resultats experimentaux montrant que, pour un flux rapide instantane de 10{sup 13} n{sub r} cm{sup -2} s{sup -1}, on aboutit, au bout de quelques jours, a un etat d'equilibre pour lequel une partie, inferieure a 20 pour cent de la quantite d'helium forme, calculee theoriquement a partir des sections efficaces des reactions nucleaires et de la forme analytique du flux rapide, s'echappe du solide. On verifie egalement par dissolution des echantillons de BeO dans la cryolithe la validite du calcul de l'helium et de la methode de dosage par chromatographie en phase gazeuse. On peut ainsi definir une methode nouvelle de mesure des flux rapides. La

  5. Contribution to the study of deformed heavy nuclei by means of nuclear reactions; Contribution a l'etude des noyaux lourds deformes au moyen de reactions nucleaires

    Energy Technology Data Exchange (ETDEWEB)

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

    1968-06-01

    The experimental results obtained in the study of the (d,p) reactions, at E{sub d} = 12 MeV, on the three even-even deformed nuclei {sup 170}Yb, {sup 172}Yb and {sup 174}Yb have been analysed in terms of DWBA calculations. The spectroscopic information relative to the odd final nuclei have been compared with the predictions of the collective model and of the Nilsson's model. The effect of various parameters used in the DWBA analysis (form factors, optical wave functions) has been carefully studied. The observed differences between the three final nuclei are qualitatively reproduced in the experimental study of resonances, seen in excitation functions of elastically and inelastically scattered protons on the same target nuclei, and corresponding to analogue states in the three nuclei {sup 171}Lu, {sup 173}Lu and {sup 175}Lu. (author) [French] Les resultats experimentaux de l'etude des reactions (d.p) a E{sub d} = 12 MeV, sur les noyaux deformes pairs-pairs {sup 170}Yb, {sup 172}Yb et {sup 174}Yb ont ete interpretes dans le cadre de l'approximation de Born des ondes deformees. Les informations spectroscopiques relatives aux noyaux impairs finals ont ete comparees aux predictions du modele collectif et du modele de Nilsson, apres avoir examine avec soin l'influence des differents parametres (facteurs de forme, fonctions d'onde 'optiques') utilises lors de l'analyse. Les differences observees entre les trois noyaux finals sont qualitativement reproduites par les resultats experimentaux de l'etude de resonances dans les fonctions d'excitation de diffusion elastique et inelastique de protons sur les memes noyaux-cibles, lors de la recherche d'etats analogues dans les noyaux {sup 171}Lu, {sup 173}Lu et {sup 175}Lu. (auteur)

  6. Microscopic approach of molecular dynamics. Applications to reactions near the barrier; Approches microscopiques de la dynamique nucleaire. Applications aux reactions autour de la barriere

    Energy Technology Data Exchange (ETDEWEB)

    Simenel, C.; Avez, B. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules de Physique Nucleaire et de l' Instrumentation Associee (DSM/DAPNIA/SPhN), 91- Gif sur Yvette (France); Lacroix, D. [GANIL, 14 - Caen (France)

    2007-07-01

    This lecture introduces several microscopic approaches to nuclear dynamics. Our goal is to provide a good description of low energy heavy ions collisions. We study both the formalism and the practical application of the time-dependent Hartree-Fock (TDHF) theory. The TDHF approach gives a mean field dynamics of the system under the assumption of independent particles. As an example, we study the fusion of both spherical and deformed nuclei with TDHF. We also show that nucleon transfer may occur between nuclei below the barrier. These studies allow us to specify the field of applications of TDHF in one hand, and, in the other hand, its intrinsic limitations, as for instance the fact that there is no fusion by tunnel effect with TDHF. It is then important to get rid of the independent particle assumption. We finally present some approaches to go beyond TDHF, including for instance pairing and/or collision term between nucleons, though only few realistic applications have been performed so far. (authors)

  7. 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.

  8. Statistical theory of precompound nuclear reactions

    International Nuclear Information System (INIS)

    Nishioka, H.

    1986-01-01

    The purpose of the paper is to show the application of the Grassmann-integration method (or the graded-symmetry method) to a pre-equilibrium process in nuclear reactions. The Grassmann-integration method for random systems was first introduced by Efetov and later largely extended and applied to nuclear physics by Verbaarschot, Weidenmuller and Zirnbauer (referred to as VWZ). They have applied it to the equilibrium nuclear reactions; namely; the compound-nucleus reactions. It will be shown in this paper that this method is also applicable to non-equilibrium nuclear reactions. Applying this method to precompound nuclear reactions, the authors have obtained the same expression of the cross-section as Agassi, Weidenmuller and Mantzouranis (referred to as AWM) in the weak-coupling limit. In the general case their results show an important modification to AWM

  9. Direct interaction in nuclear reactions: a theory

    International Nuclear Information System (INIS)

    Dominicis, C.T. de

    1959-01-01

    General treatment of the foundations of direct interaction in nuclear reactions; representation of the instantaneous elastic scattering amplitude by the scattering amplitude due to a complex potential; expansion of the instantaneous inelastic scattering amplitude and discussion of the 1. Bohr approximation (distorted waves) contribution to individual and collective states of excitation. (author) [fr

  10. Modelling of the spallation reaction: analysis and testing of nuclear models; Simulation de la spallation: analyse et test des modeles nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Toccoli, C

    2000-04-03

    The spallation reaction is considered as a 2-step process. First a very quick stage (10{sup -22}, 10{sup -29} s) which corresponds to the individual interaction between the incident projectile and nucleons, this interaction is followed by a series of nucleon-nucleon collisions (intranuclear cascade) during which fast particles are emitted, the nucleus is left in a strongly excited level. Secondly a slower stage (10{sup -18}, 10{sup -19} s) during which the nucleus is expected to de-excite completely. This de-excitation is performed by evaporation of light particles (n, p, d, t, {sup 3}He, {sup 4}He) or/and fission or/and fragmentation. The HETC code has been designed to simulate spallation reactions, this simulation is based on the 2-steps process and on several models of intranuclear cascades (Bertini model, Cugnon model, Helder Duarte model), the evaporation model relies on the statistical theory of Weiskopf-Ewing. The purpose of this work is to evaluate the ability of the HETC code to predict experimental results. A methodology about the comparison of relevant experimental data with results of calculation is presented and a preliminary estimation of the systematic error of the HETC code is proposed. The main problem of cascade models originates in the difficulty of simulating inelastic nucleon-nucleon collisions, the emission of pions is over-estimated and corresponding differential spectra are badly reproduced. The inaccuracy of cascade models has a great impact to determine the excited level of the nucleus at the end of the first step and indirectly on the distribution of final residual nuclei. The test of the evaporation model has shown that the emission of high energy light particles is under-estimated. (A.C.)

  11. Neutral theory of chemical reaction networks

    International Nuclear Information System (INIS)

    Lee, Sang Hoon; Holme, Petter; Minnhagen, Petter; Bernhardsson, Sebastian; Kim, Beom Jun

    2012-01-01

    To what extent do the characteristic features of a chemical reaction network reflect its purpose and function? In general, one argues that correlations between specific features and specific functions are key to understanding a complex structure. However, specific features may sometimes be neutral and uncorrelated with any system-specific purpose, function or causal chain. Such neutral features are caused by chance and randomness. Here we compare two classes of chemical networks: one that has been subjected to biological evolution (the chemical reaction network of metabolism in living cells) and one that has not (the atmospheric planetary chemical reaction networks). Their degree distributions are shown to share the very same neutral system-independent features. The shape of the broad distributions is to a large extent controlled by a single parameter, the network size. From this perspective, there is little difference between atmospheric and metabolic networks; they are just different sizes of the same random assembling network. In other words, the shape of the degree distribution is a neutral characteristic feature and has no functional or evolutionary implications in itself; it is not a matter of life and death. (paper)

  12. A dynamical theory of incomplete fusion reactions: The breakup-fusion reaction approach

    International Nuclear Information System (INIS)

    Udagawa, T.

    1984-01-01

    A dynamical theory of partial fusion reactions is presented, which may fill the gap between direct and compound nuclear reaction theories. With the new theory one can calculate partial fusion taking place in three-body (and many more) channels reached via direct reactions, e.g., breakup and knockout reactions. The authors present first the results for the cross section for such reactions, taking as an example breakup followed by fusion. They then discuss a physical picture which emerges from their theory, namely that the partial fusion reactions, particularly of the massive-transfer type, take place in a so-called deep peripheral region. It is also shown that the deep peripheral character of such processes diminishes as the mass of the fused system decreases, so that the reactions essentially evolve to the usual peripheral character. Finally, comparisons are made of results of numerical calculations with experimental data, taking as an example the /sup 159/Tb(/sup 14/N,α) reaction with E/sub lab/ = 95 MeV

  13. Ground reaction curve based upon block theory

    International Nuclear Information System (INIS)

    Yow, J.L. Jr.; Goodman, R.E.

    1985-09-01

    Discontinuities in a rock mass can intersect an excavation surface to form discrete blocks (keyblocks) which can be unstable. Once a potentially unstable block is identified, the forces affecting it can be calculated to assess its stability. The normal and shear stresses on each block face before displacement are calculated using elastic theory and are modified in a nonlinear way by discontinuity deformations as the keyblock displaces. The stresses are summed into resultant forces to evaluate block stability. Since the resultant forces change with displacement, successive increments of block movement are examined to see whether the block ultimately becomes stable or fails. Two-dimensional (2D) and three-dimensional (3D) analytic models for the stability of simple pyramidal keyblocks were evaluated. Calculated stability is greater for 3D analyses than for 2D analyses. Calculated keyblock stability increases with larger in situ stress magnitudes, larger lateral stress ratios, and larger shear strengths. Discontinuity stiffness controls blocks displacement more strongly than it does stability itself. Large keyblocks are less stable than small ones, and stability increases as blocks become more slender

  14. Atomic nuclei and nuclear reactions. Theory and application

    International Nuclear Information System (INIS)

    Sitenko, A.G.; Tartakovsky, V.K.; Kenjebaev, K.K.; Shunkeyev, K.Sh.; Ismatov, E.I.; Mukhammedov, S.; Comsan, M.N.H.; Djuraev, Sh.Kh.

    2004-01-01

    Full text: The short description of the book preparation by the collective authors from Ukraine, Kazakhstan, Uzbekistan and Egypt is given. The present book is the expanded course of lectures on the theory of nuclei, nuclear reactions and their applications delivered by the authors for a number of years in the Ukrainian National University, Aktubinsk State University of the Kazakhstan Republic, Tashkent National University, Samarkand and Termez State Universities of Uzbekistan Republic, Egyptian National Universities (Al-Az'har, Menoufeya, Suez-Canal and Tanta) and the Institute of Nuclear Physics of the Academy of Sciences of the Republic of Uzbekistan. The lectures present foundations of the modern concepts of the structure of nuclei, on the nature of nuclear processes and nuclear transformations. Main attention in the book was paid to the presentation of the basics and some modern achievements in the field of the theory of nuclei and nuclear reactions. A number of problems was investigated in original works and were not presented in the physics textbooks. The book presents the non-relativistic theory of nuclear reactions, questions of relativistic nuclear physics were not considered here. Non-relativistic theory of nuclear reactions is based on the notions of collision matrix or S-matrix. In absence of consequent microscopic theory, the scattering matrix can be found phenomenological based on definite assumptions on the character of nuclear interactions. Modern applications of nuclear reactions for the development of nuclear methods of analysis are presented. The delayed and nuclear techniques with nuclear reactor, accelerators and radioisotopic sources are considered. The book is designed as a textbook for bachelor and postgraduate students of physical faculties of universities and engineering-physical institutions, lecturers and researchers, working in the field of nuclear physics. The book gives an up-to-date list of references on nuclear reaction theory and

  15. Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions.

    Science.gov (United States)

    Singh, Raman K; Tsuneda, Takao

    2013-02-15

    The possibility of quantitative reaction analysis on the orbital energies of long-range corrected density functional theory (LC-DFT) is presented. First, we calculated the Diels-Alder reaction enthalpies that have been poorly given by conventional functionals including B3LYP functional. As a result, it is found that the long-range correction drastically improves the reaction enthalpies. The barrier height energies were also computed for these reactions. Consequently, we found that dispersion correlation correction is also crucial to give accurate barrier height energies. It is, therefore, concluded that both long-range exchange interactions and dispersion correlations are essentially required in conventional functionals to investigate Diels-Alder reactions quantitatively. After confirming that LC-DFT accurately reproduces the orbital energies of the reactant and product molecules of the Diels-Alder reactions, the global hardness responses, the halves of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps, along the intrinsic reaction coordinates of two Diels-Alder reactions were computed. We noticed that LC-DFT results satisfy the maximum hardness rule for overall reaction paths while conventional functionals violate this rule on the reaction pathways. Furthermore, our results also show that the HOMO-LUMO gap variations are close to the reaction enthalpies for these Diels-Alder reactions. Based on these results, we foresee quantitative reaction analysis on the orbital energies. Copyright © 2012 Wiley Periodicals, Inc.

  16. Field theory of propagating reaction-diffusion fronts

    International Nuclear Information System (INIS)

    Escudero, C.

    2004-01-01

    The problem of velocity selection of reaction-diffusion fronts has been widely investigated. While the mean-field limit results are well known theoretically, there is a lack of analytic progress in those cases in which fluctuations are to be taken into account. Here, we construct an analytic theory connecting the first principles of the reaction-diffusion process to an effective equation of motion via field-theoretic arguments, and we arrive at results already confirmed by numerical simulations

  17. Benchmark calculations of thermal reaction rates. I - Quantal scattering theory

    Science.gov (United States)

    Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

    1991-01-01

    The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.

  18. The quantum theory of statistical multistep nucleus reactions

    CERN Document Server

    Zhivopistsev, F A

    2002-01-01

    The phenomenological models and quantum approaches to the description of the statistical multistep nuclear reactions are discussed. The basic advantages and deficiencies of various modifications of the quantum theory of the statistical multistep direct reactions: Feshbach-Kerman-Koonin formalism, the generalized model of the statistical multistep reactions (GMSMR) are considered in detail. The possibility of obtaining the consistent description of the experimental spectra for the reactions with nucleons is shown by the particular examples. Further improvement and development of the quantum formalism for the more complete and consecutive description of various mechanisms of the component particle formalism in the output channel, the correct of the unbound state densities of the intermediate and finite nuclei are needed for the analysis of the inclusive reactions with participation of the component particles, (and with an account of the contributions to the cross sections of the nucleus cluster and shell areas)...

  19. N-body methods in the theory of nuclear reactions

    International Nuclear Information System (INIS)

    Bencze, Gy.

    1980-08-01

    The traditional method of applying two-body methods for the study of nuclear reactions is briefly reviewed. The recent developments in the N particle scattering theory are described in detail. The application of the methods in the study of effective two and few-body problems is also considered. (P.L.)

  20. Plutonium, nuclear fuel; Le plutonium, combustible nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Grison, E [Commissariat a l' Energie Atomique, Fontenay aux Roses (France). Centre d' Etudes Nucleaires, Saclay

    1960-07-01

    A review of the physical properties of metallic plutonium, its preparation, and the alloys which it forms with the main nuclear metals. Appreciation of its future as a nuclear fuel. (author) [French] Apercu sur les proprietes physiques du plutonium metallique, sa preparation, ses alliages avec les principaux metaux nucleaires. Consideration sur son avenir en tant que combustible nucleaire. (auteur)

  1. Theory of nuclear reactions, with applications to heavy ion scattering reactions

    International Nuclear Information System (INIS)

    Youssef, M.S.A.

    1981-01-01

    Nuclear science to day, has gained its stature through the pioneer work of both theorists and experimentalists within its two main divisions, Nuclear Reaction and Nuclear Structure theories. Our main interest in this theoretical work in nuclear reaction theory is focused on three topics, come under the headings of three parts which are the constituents of the present paper. Part 1 is concerned with ''Contributions to the theory of Threshold phenomena in nuclear reactions; cluster threshold states in heavy ion reactions''. Part II is devoted to ''Hermiticity of the Laplacian operator, R-matrix theories and direct interaction theory'', while part xII is ascribed to ''Heavy ion transfer reactions and scattering''. The aforementioned selected topics are the backbones of this thesis, which starts with general introduction giving a brief account about the material included in. In each part, investiqations are given in an extended manner through several chapters. Finally, the thesis is ended eith the chapter on ''General Discussions and Conclusions''. Appendices, references, and figure captions are found at the end of each part, the matter which we believe to facilitate much the reading through of the thesis. The first two parts are based (to some extent) on the same formal background (R-matrix, Kapur-Peierls-theories) and they converge to solve some physical problems originating from flux conservation laws in nuclear reactions, while the third part is indirect related to the first two; in principle it joins the other two parts under computational aspects. All of them after all, form the solidarity of the material included in the thesis. (author)

  2. Reaction theories for N* excitations in πN and γN reactions

    International Nuclear Information System (INIS)

    Lee, T.S.H.

    1996-01-01

    The importance of developing reaction theories for investigating N* physics is illustrated in an analysis of pion photoproduction on the nucleon. It is shown that the γN ↔ Δ transition amplitudes predicted by the constituent quark model are in agreement with the values extracted from the γN → πN data only when the contributions from the reaction mechanisms calculated using a dynamical approach are taken into account in the analysis

  3. 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.

  4. Comparative Studies of Chemical Effects following Nuclear Reactions and Transformations on Metal Organic Phenyl Compounds; Etudes Comparatives des Effets Chimiques Induits par les Reactions et les Transformations Nucleaires sur des Composes Phenylmetalliques; 0421 0420 0410 0414 ; Estudios Comparativos de los Efectos Quimicos de las Reacciones y Transformaciones Nucleares en Compuestos Fenil-Organometalicos

    Energy Technology Data Exchange (ETDEWEB)

    Merz, E.; Riedel, H. J. [Kernforschungsanlage, Juelich, Federal Republic of Germany (Germany)

    1965-04-15

    molecule by the nuclear recoil and the resulting excitation. The hypothesis is put forward that the kind and quantity of certain new radioactive species produced in connection with nuclear events is less a function of the nature and concentration of primary recoil fragments than are the ions, radicals and lattice defects imparted to the irradiated materials by secondary recoil effects (elastic and inelastic interactions) , including the peculiar influence of oxygen. (author) [French] Les auteurs ont etudie les effets chimiques provoques par les atomes chaud de recul resultant des reactions nucleaires dans les solides et dans les liquides en se fondant sur une vaste comparaison des produits des processus (n,{gamma}) et (n,2n) dans les composes phenyles du germanium, de l'etain, du plomb, de l'arsenic et de l'antimoine. En outre, ils ont compare les produits de recul radioactifs formes apres capture K dans le tetraphenyl- germanium-{sup 68}Ge avec les resultats du processus (n,{gamma}) dans le triphenylgalliumet du processus (n,p) sur le tetraphenylgermanium. Enfin, ils ont etudie la transition {beta}{sup -} dans laquelle {sup 77}Ge est remplace par {sup 77}As dans le compose. En appliquant differentes methodes de separation, par exemple la chromatographie d'adsorption sur alumine, l'echange d'ions et l'electrophorese, ils ont separe les divers produits de recul radioactifs et determine les rendements individuels. Ils ont constate que, dans les reactions nucleaires, les composes des metaux cites ayant des coordinats identiques forment pratiquement les memes classes.de produits de recul. Toutefois, pour la distribution des rendements, il y a des differences caracteristiques entre la reaction (n,{gamma}) et la reaction (n,2n). L'influence sur les rendements est a peine perceptible lorsque les irradiations ont lieu dans des liquides ou des solutions. Mais les differences trouvees pour les nouveaux composes formes par des transformations nucleaires sont frappantes, en ce qui

  5. Statistical theory of multi-step compound and direct reactions

    International Nuclear Information System (INIS)

    Feshbach, H.; Kerman, A.; Koonin, S.

    1980-01-01

    The theory of nuclear reactions is extended so as to include a statistical treatment of multi-step processes. Two types are distinguished, the multi-step compound and the multi-step direct. The wave functions for the system are grouped according to their complexity. The multi-step direct process involves explicitly those states which are open, while the multi-step compound involves those which are bound. In addition to the random phase assumption which is applied differently to the multi-step direct and to the multi-step compound cross-sections, it is assumed that the residual interaction will have non-vanishing matrix elements between states whose complexities differ by at most one unit. This is referred to as the chaining hypothesis. Explicit expressions for the double differential cross-section giving the angular distribution and energy spectrum are obtained for both reaction types. The statistical multi-step compound cross-sections are symmetric about 90 0 . The classical statistical theory of nuclear reactions is a special limiting case. The cross-section for the statistical multi-step direct reaction consists of a set of convolutions of single-step direct cross-sections. For the many step case it is possible to derive a diffusion equation in momentum space. Application is made to the reaction 181 Ta(p,n) 181 W using the statistical multi-step compound formalism

  6. Unified connected theory of few-body reaction mechanisms in N-body scattering theory

    Science.gov (United States)

    Polyzou, W. N.; Redish, E. F.

    1978-01-01

    A unified treatment of different reaction mechanisms in nonrelativistic N-body scattering is presented. The theory is based on connected kernel integral equations that are expected to become compact for reasonable constraints on the potentials. The operators T/sub +-//sup ab/(A) are approximate transition operators that describe the scattering proceeding through an arbitrary reaction mechanism A. These operators are uniquely determined by a connected kernel equation and satisfy an optical theorem consistent with the choice of reaction mechanism. Connected kernel equations relating T/sub +-//sup ab/(A) to the full T/sub +-//sup ab/ allow correction of the approximate solutions for any ignored process to any order. This theory gives a unified treatment of all few-body reaction mechanisms with the same dynamic simplicity of a model calculation, but can include complicated reaction mechanisms involving overlapping configurations where it is difficult to formulate models.

  7. 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.

  8. Action and reaction in the theories of direct interparticle action

    International Nuclear Information System (INIS)

    Narlikar, J.V.

    1975-01-01

    Newton's third law of motion is examined in the context of the theories of direct interpaticle action. In such theories, interactions between particles travel backward and forward in time at speeds not exceeding the speed of light. It is shown that while in the flat spacetime the equality of action and reaction can be clearly demonstrated, the situation is considerably more complicated in the curved spacetime. The phenomenon of gravitational scattering intervenes to destroy the equality of action and reaction. Nevertheless, when gravitation is taken into account, there is no violation of the conservation law of energy and momentum. These results are discussed in the framework of general relativity for the case of the electromagnetic interaction

  9. Kinetic aspects of the embedded clusters: Reaction - Rate Theory

    International Nuclear Information System (INIS)

    Despa, F.; Apostol, M.

    1995-07-01

    The main stages of the cluster growth process are reviewed using Reaction - Rate Theory. The precipitation stage is shown as a relaxation of the solute towards a cluster state characterized by a higher stability. The kinetic of the late stage of phase separation, the coarsening process, is analyzed by an off-centre diffusion mechanism. The theoretical results are compared to the experimental ones. (author). 37 refs, 6 figs

  10. Alpha-decay within Feshbach theory of nuclear reactions

    International Nuclear Information System (INIS)

    Sandulescu, A.; Silisteanu, I.; Wunsch, R.

    1977-01-01

    In the frame of Feshbach theory of nuclear reactions the alpha-decay widths are determined by the alpha-daughter nucleus optical potential and by the formation factors. It is shown that the calculated absolute values of the alpha widths for Po light isotopes are in good agreement with experimental data, if the real part of the optical potential with the parameters fitted by the low energy α-scattering is used

  11. Theory of nuclear heavy-ion direct transfer reactions

    International Nuclear Information System (INIS)

    Crowley, B.J.B.

    1979-01-01

    We review the distorted-wave approach to direct transfer reactions and draw attention to some of the shortcomings of current theories. We show that a reformulated form of the distorted-wave Born approximation (DWBA) for transfer can lead to important simplifications of the theory, which are valid for nuclear heavy-ion induced reactions at energies > or approx. =MeV/nucleon. In particular, in the semiclassical limit, it leads to a new and simple formula for the transfer t-matrix which includes all the essential physics while offering several important advantages over standard ''full-recoil finite-range'' DWBA. One such advantage is that the new formula is more transparent in that it is amendable to interpretation and analytical manipulation. At high-energy it is shown to reduce to one earlier deduced using eikonal-DWBA. The conditions for the validity of the new theory are discussed in detail. They are shown to be generally well satisfied for small-mass transfer between heavy-ions at energies at or above those particularly favour transfer (> or approx. =10 MeV/nucleon for transfer of valence nucleons). The restriction to small mass is not due to any recoil approximation; in fact, it is only a necessary restriction at certain energies. The theory treats recoil exactly. Consideration of the optimum dynamical conditions for transfer leads to a set of matching conditions. The presence of hitherto neglected absorption, arising from dynamical effects of poor matching, it suggested and qualitatively discussed. Condition under which such absorption may be neglected are derived. Results of numerical calculations are presented showing that the theory is capable of good agreement with standard full-recoil finite-range DWBA, and that it is capable of giving at least as good an account of experimental data for nucleon-transfer between heavy-ions at energies approx.10 MeV/nucleon

  12. Alternative statistics in multi-step direct reaction theory

    International Nuclear Information System (INIS)

    Koning, A.J.

    1990-06-01

    In recent years a variety of statistical theories have been developed concerning multistep direct (MSD) nuclear reactions. In addition, dominant in applications is a whole class of semiclassical models that may be subsumed under the heading of 'generalized exciton model': these are basically MSD-type extensions on top of compound-like concepts. In this report the relationship between their underlying statistical MSD-postulates are highlighted. A common framework is sketched that enables to generate the various MSD theories through assigning statistical properties to different parts of the nuclear Hamiltonian. Then it is shown that distinct forms of nuclear randomness are embodied in the mentioned theories. All these theories appear to be very similar at a qualitative level. In order to explain the high-energy tails and forward-peaked angular distribution typical for particles emitted in MSD reactions, it is imaged that the incident continuum particle stepwise looses its energy and direction in a sequence of collisions, thereby creating new particle-hole pairs in the target system. At each step emission may take place. The statistical aspect comes in because many continuum states are involved in the process. These are supposed to display chaotic behavior, the associated randomness assumption giving rise to important simplifications in the expressions for the MSD emission cross sections. This picture suggests that the mentioned MSD models can be interpreted as variants of essentially one and the same theory. However, this appears not to be the case. To show this the usual MSD distinction within the composite reacting nucleus between the fast continuum particle and the residual system is introduced. One implication is that the mutual residual interactions of the nucleons of the residual core are to be distinguished from those of the leading particle with the residual system. This distinction will turn out to be central to the present analysis. (author). 14 refs.; 4

  13. Application of multi-step direct reaction theory to 14 MeV neutron reaction, 3 (n,. cap alpha. )

    Energy Technology Data Exchange (ETDEWEB)

    Kumabe, I.; Matoba, M.; Fukuda, K. [Kyushu Univ., Fukuoka (Japan). Faculty of Engineering; Ikegami, H.; Muraoka, M [eds.

    1980-01-01

    Multi-step direct-reaction theory proposed by Tamura et al. has been applied to continuous spectra of the 14 MeV (n, ..cap alpha..) reaction with some modifications. Calculated results reproduce well the experimental energy and angular distributions of the 14 MeV (n, ..cap alpha..) reactions.

  14. Determination of the cross-sections of some nuclear reactions occurring as a result of cosmic radiation (1963); Determination des sections efficaces de quelques reactions nucleaires intervenant dans les effets ou rayonnement cosmique (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Tamers, M A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1962-06-15

    The high energy reactions studied during this research are reactions liable to occur as a result of cosmic radiation. On the one hand the reaction {sup 16}O(p, 3p){sup 14}C was studied and its cross-section measured between 65 MeV and 2.7 GeV; a value of 2.3 mb {+-} 0.5 was found. These values have mode it possible to forecast measurable quantities of carbon-14 in meteorites and also to measure them. On the other hand the reactions {sup 12}C({sup 16}O...), {sup 12}C({sup 14}N...) and {sup 12}C({sup 12}C...) have been studied and an attempt has been made to explain the mechanism of these reactions. (author) [French] Les reactions a hautes energies qui ont ete etudiees au court de ce travail sont des reactions susceptibles de se produire sous l'effet du rayonnement cosmique. Il s'agit d'une part de la reaction {sup 16}O(p, 3p){sup 14}C dont on a mesure la section efficoce egale a 2,3 mb {+-} 0,5 entre 65 MeV et 2,7 GeV. Ces valeurs ont permis de prevoir des quantites mesurables de carbone 14 dans les meteorites et par suite de les determiner. D'autre part les reaction {sup 12}C({sup 16}O...), {sup 12}C({sup 14}N...) et {sup 12}C({sup 12}C...) ont ete etudiees et on a tente d'expliquer le mecanisme de ces reactions. (auteur)

  15. Evaluating candidate reactions to selection practices using organisational justice theory.

    Science.gov (United States)

    Patterson, Fiona; Zibarras, Lara; Carr, Victoria; Irish, Bill; Gregory, Simon

    2011-03-01

    This study aimed to examine candidate reactions to selection practices in postgraduate medical training using organisational justice theory. We carried out three independent cross-sectional studies using samples from three consecutive annual recruitment rounds. Data were gathered from candidates applying for entry into UK general practice (GP) training during 2007, 2008 and 2009. Participants completed an evaluation questionnaire immediately after the short-listing stage and after the selection centre (interview) stage. Participants were doctors applying for GP training in the UK. Main outcome measures were participants' evaluations of the selection methods and perceptions of the overall fairness of each selection stage (short-listing and selection centre). A total of 23,855 evaluation questionnaires were completed (6893 in 2007, 10,497 in 2008 and 6465 in 2009). Absolute levels of perceptions of fairness of all the selection methods at both the short-listing and selection centre stages were consistently high over the 3years. Similarly, all selection methods were considered to be job-related by candidates. However, in general, candidates considered the selection centre stage to be significantly fairer than the short-listing stage. Of all the selection methods, the simulated patient consultation completed at the selection centre stage was rated as the most job-relevant. This is the first study to use a model of organisational justice theory to evaluate candidate reactions during selection into postgraduate specialty training. The high-fidelity selection methods are consistently viewed as more job-relevant and fairer by candidates. This has important implications for the design of recruitment systems for all specialties and, potentially, for medical school admissions. Using this approach, recruiters can systematically compare perceptions of the fairness and job relevance of various selection methods. © Blackwell Publishing Ltd 2011.

  16. On microscopic theory of radiative nuclear reaction characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Kamerdzhiev, S. P. [National Research Centre “Kurchatov Institute” (Russian Federation); Achakovskiy, O. I., E-mail: oachakovskiy@ippe.ru; Avdeenkov, A. V. [Institute for Physics and Power Engineering (Russian Federation); Goriely, S. [Institut d’Astronomie et d’Astrophysique (Belgium)

    2016-07-15

    A survey of some results in the modern microscopic theory of properties of nuclear reactions with gamma rays is given. First of all, we discuss the impact of Phonon Coupling (PC) on the Photon Strength Function (PSF) because it represents the most natural physical source of additional strength found for Sn isotopes in recent experiments that could not be explained within the standard HFB + QRPA approach. The self-consistent version of the Extended Theory of Finite Fermi Systems in the Quasiparticle Time Blocking Approximation is applied. It uses the HFB mean field and includes both the QRPA and PC effects on the basis of the SLy4 Skyrme force. With our microscopic E1 PSFs, the following properties have been calculated for many stable and unstable even–even semi-magic Sn and Ni isotopes as well as for double-magic {sup 132}Sn and {sup 208}Pb using the reaction codes EMPIRE and TALYS with several Nuclear Level Density (NLD) models: (1) the neutron capture cross sections; (2) the corresponding neutron capture gamma spectra; (3) the average radiative widths of neutron resonances. In all the properties considered, the PC contribution turned out to be significant, as compared with the standard QRPA one, and necessary to explain the available experimental data. The results with the phenomenological so-called generalized superfluid NLD model turned out to be worse, on the whole, than those obtained with the microscopic HFB + combinatorial NLD model. The very topical question about the M1 resonance contribution to PSFs is also discussed.Finally, we also discuss the modern microscopic NLD models based on the self-consistent HFB method and show their relevance to explain the experimental data as compared with the phenomenological models. The use of these self-consistent microscopic approaches is of particular relevance for nuclear astrophysics, but also for the study of double-magic nuclei.

  17. A density functional theory study on redox reaction of uranium

    International Nuclear Information System (INIS)

    Toraishi, T.; Kawaguchi, M.; Tsuneda, T.; Tanaka, S.; Nagasaki, S.

    2005-01-01

    Full text of publication follows: Redox reactions are key issues for predicting the migration behavior of actinides in the geosphere, and therefore the chemical processes have to be profoundly understood. However, redox reactions basically involve several elemental processes, and in many cases only limited chemical information can be obtained experimentally. A theoretical approach gives further information which never can be obtained by experiments, such as precise thermodynamic data or reaction pathways of very rapid charge transfer reactions. For this reason, ab initio MO calculations have been applied in the last 5-6 years to the elucidation of redox processes in the U(VI)-Fe(II) or U(VI)-U(IV) system [1- 3]. Those studies provided extremely important chemical information. Nevertheless, the 'huge' calculation costs of ab initio MO techniques now interfere with the extension of the calculation to the 'real' size system: In order to deal with the practically important chemical reactions such as the reduction of actinides at solid surfaces, a large chemical system involving many atoms (electrons) has to be treated. Present ab initio MO techniques at CASSCF, CASPT2 or MRCI level, however, do not allow to handle such a large systems because of the high calculation costs. Density functional theory (DFT) calculations should be also feasible for such systems. Nevertheless, there are very few reports on redox processes of actinides calculated by DFT. This fact was based on the argument that DFT could not treat charge transfer phenomena accurately since the two-electron exchange integral term is not explicitly involved [1-3]. However this is no longer correct: the long-range corrected (LC) energy function was recently developed, and now the charge transfer reaction can safely be calculated by DFT [4]. In the present work, we employ the DFT technique to treat the reduction of U(VI) to U(V) by Fe(II) via the bi-nuclear complex system, and confirm the applicability of the

  18. A detailed test of the statistical theory of nuclear reactions

    NARCIS (Netherlands)

    Spijkervet, Andreas Lambertus

    1978-01-01

    Low-energy nuclear reactions are governed by two principal kinds of mechanisms: direct reaction mechanisms characterized by reaction times of the order of the transit time of the bombarding particle through the nucleus , and compound nucelar reaction mechanisms. The reaction times ot the latter are

  19. Neutron noise in nuclear reactors; Le bruit neutronique des reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Blaquiere, A. [Institut National des Sciences et Techniques Nucleaires (France); Pachowska, R. [Universite Technique de Varsovie (Poland)

    1961-06-15

    The power of a nuclear reactor, in the operating conditions, presents fluctuations due to various causes. This random behaviour can be included in the study of 'noises'. Among other sources of noise, we analyse hereafter the fluctuations due: a) to the discontinuous emissions of neutrons from an independent source; b) to the multiplication of neutrons inside the reactor. The method which we present makes use of the analogies between the rules governing a nuclear reactor in operation and a number of radio-electrical systems, in particular the feed-back loops. The reactor can be characterized by its 'passing band' and is described as a system submitted to a sequence of random pulses. In non linear operating condition, the effect of neutron noise is defined by means of a non-linear functional, this theory is thus related to previous works the references of which are given at the end of the present report. This leads us in particular in the case of nuclear reactors to some results given by A. Blaquiere in the case of radio-electrical loops. (author) [French] La puissance d'un reacteur nucleaire, dans les conditions du regime, est affectee de fluctuations dont les causes sont tres diverses. Ce comportement aleatoire rentre dans le cadre general de l'etude des 'bruits'. Entre autres sources ce bruit, nous analysons ici les fluctuations dues: a) a l'emission discontinue des neutrons provenant d'une source autonome; b) a la multiplication des neutrons au sein du reacteur. La methode que nous introduisons exploite les analogies entre les lois qui regissent un reacteur nucleaire au regime et certains systemes radioelectriques, en particulier les circuits a boucle de reaction. Le reacteur est caracterise par sa 'bande passante' et est decrit comme un systeme soumis a une succession d'impulsions aleatoires. Dans les conditions de fonctionnement non lineaires, l'effet du bruit neutronique est precise en utilisant une fonctionnelle non lineaire, ce qui relie cette theorie a

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

    Science.gov (United States)

    Olbris, Donald J.; Herzfeld, Judith

    2002-01-01

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

  1. Variational principle for the Bloch unified reaction theory

    International Nuclear Information System (INIS)

    MacDonald, W.; Rapheal, R.

    1975-01-01

    The unified reaction theory formulated by Claude Bloch uses a boundary value operator to write the Schroedinger equation for a scattering state as an inhomogeneous equation over the interaction region. As suggested by Lane and Robson, this equation can be solved by using a matrix representation on any set which is complete over the interaction volume. Lane and Robson have proposed, however, that a variational form of the Bloch equation can be used to obtain a ''best'' value for the S-matrix when a finite subset of this basis is used. The variational principle suggested by Lane and Robson, which gives a many-channel S-matrix different from the matrix solution on a finite basis, is considered first, and it is shown that the difference results from the fact that their variational principle is not, in fact, equivalent to the Bloch equation. Then a variational principle is presented which is fully equivalent to the Bloch form of the Schroedinger equation, and it is shown that the resulting S-matrix is the same as that obtained from the matrix solution of this equation. (U.S.)

  2. Unified formulation of the theory of nuclear reactions

    International Nuclear Information System (INIS)

    Bloch, C.

    The determination of the scattering matrix in the theory of nuclear reactions is essentially equivalent to the construction of the Green function for the Schroedinger equation in the internal region of the configuration space with proper boundary conditions at the nuclear surface. This Green function can be expressed as the inverse of an operator involving the sum of the Hamiltonian and of a ''boundary value operator'' which is different from zero only on the nuclear surface where it has a singularity of the same kind as a Dirac function. A general operator expression for the scattering matrix is derived. This expression can be transformed into a matrix expression by introducing an arbitrary basis of orthonormal functions in the internal region. The Wigner-Eisenbud and the Peierls-Kapur formulations are obtained by an appropriate choice of the internal functions. When a large number of resonances contribute to the cross section, the expansion of the scattering matrix in terms of resonances of the compound system is not useful, and a more appropriate starting point can be obtained from a perturbation expansion of the scattering matrix which is easily derived from the general operator expression. A simple statistical assumption is proposed in order to determine the dominant terms in such an expansion. It leads to the optical model for the elastic scattering and to the direct interactions for the inelastic scattering

  3. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 98 August. Tunneling reaction and its theory

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru [eds.

    1998-10-01

    Present report is the proceedings of the 4th Meeting on Tunneling Reaction and Low Temperature Chemistry held in August 3 and 4, 1998. The main subject of the meeting is `Tunneling Reaction and Its Theory`. In the present meeting the theoretical aspects of tunneling phenomena in the chemical reaction were discussed intensively as the main topics. Ten reports were presented on the quantum diffusion of muon and proton in the metal and H{sub 2}{sup -} anion in the solid para-hydrogen, the theory of tunnel effect in the nuclear reaction and the tunneling reaction in the organic compounds. One special lecture was presented by Prof. J. Kondo on `Proton Tunneling in Solids`. The 11 of the presented papers are indexed individually. (J.P.N.)

  4. 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.…

  5. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

    Science.gov (United States)

    Black, Joshua A.; Knowles, Peter J.

    2018-06-01

    The performance of quasi-variational coupled-cluster (QV) theory applied to the calculation of activation and reaction energies has been investigated. A statistical analysis of results obtained for six different sets of reactions has been carried out, and the results have been compared to those from standard single-reference methods. In general, the QV methods lead to increased activation energies and larger absolute reaction energies compared to those obtained with traditional coupled-cluster theory.

  6. Shopping around for Theories for Counseling Psychology Practice: Reaction

    Science.gov (United States)

    Hill, Clara E.

    2012-01-01

    Three psychotherapy theories are summarized and critiqued for their applicability to counseling psychology. The lack of attention to psychodynamic and experiential theories in the special section and the lack of theorizing by counseling psychologists in general are lamented. A plea is made for encouraging counseling psychologists to construct more…

  7. Contemporary Neighborhood Theories: Integration versus Romance and Reaction.

    Science.gov (United States)

    Stever, James A.

    1978-01-01

    This paper discusses the integrative, romantic, and reactive theories of neighborhood government within the context of the urban reform movement and argues that the integrative theory is the one best suited for an effective political relationship between the neighborhood and the greater metropolis. (EB)

  8. 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

  9. The theory of planned behaviour: reactions and reflections.

    Science.gov (United States)

    Ajzen, Icek

    2011-09-01

    The seven articles in this issue, and the accompanying meta-analysis in Health Psychology Review [McEachan, R.R.C., Conner, M., Taylor, N., & Lawton, R.J. (2011). Prospective prediction of health-related behaviors with the theory of planned behavior: A meta-analysis. Health Psychology Review, 5, 97-144], illustrate the wide application of the theory of planned behaviour [Ajzen, I. (1991). The theory of planned behavior. Organizational Behavior and Human Decision Processes, 50, 179-211] in the health domain. In this editorial, Ajzen reflects on some of the issues raised by the different authors. Among the topics addressed are the nature of intentions and the limits of predictive validity; rationality, affect and emotions; past behaviour and habit; the prototype/willingness model; and the role of such background factors as the big five personality traits and social comparison tendency.

  10. Conjugation-promoted reaction of open-cage fullerene: A density functional theory study

    KAUST Repository

    Guo, Yong; Yan, Jingjing; Khashab, Niveen M.

    2012-01-01

    Density functional theory calculations are performed to study the addition mechanism of e-rich moieties such as triethyl phosphite to a carbonyl group on the rim of a fullerene orifice. Three possible reaction channels have been investigated

  11. The reaction of slag in cement, theory and computer modelling

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.; Fischer, H.B

    2006-01-01

    For a better understanding of the performance of slag in concrete, evaluating the feasibility of using one certain type of slag and possible improvement of its use in practice, fundamental knowledge about its reaction and interaction with other constituents is important. While the researches on

  12. Nobel Prize 1992: Rudolph A. Marcus: theory of electron transfer reactions in chemical systems

    International Nuclear Information System (INIS)

    Ulate Segura, Diego Guillermo

    2011-01-01

    A review of the theory developed by Rudolph A. Marcus is presented, who for his rating to the theory of electron transfer in chemical systems was awarded the Nobel Prize in Chemistry in 1992. Marcus theory has constituted not only a good extension of the use of a spectroscopic principle, but also has provided an energy balance and the application of energy conservation for electron transfer reactions. A better understanding of the reaction coordinate is exposed in terms energetic and establishing the principles that govern the transfer of electrons, protons and some labile small molecular groups as studied at present. Also, the postulates and equations described have established predictive models of reaction time, very useful for industrial environments, biological, metabolic, and others that involve redox processes. Marcus theory itself has also constituted a large contribution to the theory of complex transition [es

  13. Progress in all-order breakup reaction theories

    Indian Academy of Sciences (India)

    which are the starting points for a discussion on the theory of breakup processes. The ground state wave function of the projectile, φa(rbc), satisfies. (Tb + Tc + ..... constructive at smaller neutron angles, often being larger or almost equal to the individual nuclear terms. These results, thus, indicate that the CNI terms are not.

  14. The Theory of Thermodynamics for Chemical Reactions in Dispersed Heterogeneous Systems

    Science.gov (United States)

    Yongqiang; Baojiao; Jianfeng

    1997-07-01

    In this paper, the expressions of Gibbs energy change, enthalpy change, entropy change, and equilibrium constant for chemical reactions in dispersed heterogeneous systems are derived using classical thermodynamics theory. The thermodynamical relations for the same reaction system between the dispersed and the block state are also derived. The effects of degree of dispersion on thermodynamical properties, reaction directions, and chemical equilibria are discussed. The results show that the present equation of thermodynamics for chemical reactions is only a special case of the above-mentioned formulas and that the effect of the dispersity of a heterogeneous system on the chemical reaction obeys the Le Chatelier principle of movement of equilibria.

  15. TORUS: Theory of Reactions for Unstable iSotopes - Year 1 Continuation and Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Arbanas, G; Elster, C; Escher, J; Mukhamedzhanov, A; Nunes, F; Thompson, I J

    2011-02-24

    The TORUS collaboration derives its name from the research it focuses on, namely the Theory of Reactions for Unstable iSotopes. It is a Topical Collaboration in Nuclear Theory, and funded by the Nuclear Theory Division of the Office of Nuclear Physics in the Office of Science of the Department of Energy. The funding started on June 1, 2010, it will have been running for nine months by the date of submission of this Annual Continuation and Progress Report on March 1, 2011. The extent of funding was reduced from the original application, and now supports one postdoctoral researcher for the years 1 through 3. The collaboration brings together as Principal Investigators a large fraction of the nuclear reaction theorists currently active within the USA. The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. This multi-institution collaborative effort is directly relevant to three areas of interest: the properties of nuclei far from stability; microscopic studies of nuclear input parameters for astrophysics, and microscopic nuclear reaction theory.

  16. Applications of the absolute reaction rate theory to biological responses in electric and magnetic fields

    International Nuclear Information System (INIS)

    Brannen, J.P.; Wayland, J.R.

    1976-01-01

    This paper develops a theoretical foundation for the study of biological responses of electric and magnetic fields. The basis of the development is the absolute reaction rate theory and the effects of fields on reaction rates. A simple application to the response of Bacillus subtilis var niger in a microwave field is made. Potential areas of application are discussed

  17. Theory of nuclear structure and reactions. Annual technical progress report, April 1, 1984-March 31, 1985

    International Nuclear Information System (INIS)

    Macfarlane, M.H.; Serot, B.D.

    1985-01-01

    In the period covered by this report, work focused on five main areas: (1) relativistic effects in intermediate-energy nuclear reactions; (2) the role of quarks and gluons in nuclear physics; (3) quantum hadrodynamics and relativistic nuclear mean-field theory; (4) structure and reaction effects in intermediate-energy nuclear reactions; and (5) weak and electromagnetic interactions in nuclei. Results and publications in these areas are summarized. Publications are listed

  18. Quantum theory of exchange reactions: Use of nonorthogonal bases and coordinates

    International Nuclear Information System (INIS)

    Stechel, E.B.; Schmalz, T.G.; Light, J.C.

    1979-01-01

    A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal (''over-complete'') basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H+H 2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R-matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility

  19. Needs for experiment and theory in intermediate energy reactions

    International Nuclear Information System (INIS)

    Blann, M.

    1991-01-01

    We summarize several reasons intermediate energy data are needed in both basic and applied science. The status of the data base at energies up to 2 GeV is cursorily reviewed. Experimental excitation functions, single and double differential cross sections are compared with predictions of the nuclear model code ALICE. The strengths and weaknesses of the code to reproduce data are summarized. Opinions are given as to areas where data are too few or totally lacking, yet are needed for the verification of models and theories. (author). 25 refs, 22 figs

  20. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    electronic structure whereas the inertial polarization vector is not necessarily in equilibrium with the actual electronic structure. The electronic structure of the compound is described by a correlated electronic wave function - a multiconfigurational self-consistent field (MCSCF) wave function. This wave......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...

  1. Polymerase chain reaction: Theory, practice and application: A review

    Directory of Open Access Journals (Sweden)

    S E Atawodi

    2010-01-01

    Full Text Available Polymerase Chain Reaction (PCR is a rapid procedure for in vitro enzymatic amplification of specific DNA sequences using two oligonucleotide primers that hybridize to opposite strands and flank the region of interest in the target DNA. Repetitive cycles involving template denaturation, primer annealing and the extension of the annealed primers by DNA polymerase, result in the exponential accumulation of a specific fragment whose termini are defined by 5′ end of the primers. The primer extension products synthesized in one cycle can serve as a template in the next. Hence the number of target DNA copies approximately doubles at every cycle. Since its inception, PCR has had an enormous impact in both basic and diagnostic aspects of molecular biology. Like the PCR itself, the number of applications has been accumulating exponentially. It is therefore recommended that relevant scientists and laboratories in developing countries like Nigeria should acquire this simple and relatively inexpensive, but rather robust technology.

  2. Theory and applications of the polymerase chain reaction.

    Science.gov (United States)

    Remick, D G; Kunkel, S L; Holbrook, E A; Hanson, C A

    1990-04-01

    The polymerase chain reaction (PCR) is a newly developed molecular biology technique that can significantly amplify DNA or RNA. The process consists of repetitive cycles of specific DNA synthesis, defined by short stretches of preselected DNA. With each cycle, there is a doubling of the final, desired DNA product such that a million-fold amplification is possible. This powerful method has numerous applications in diagnostic pathology, especially in the fields of microbiology, forensic science, and hematology. The PCR may be used to directly detect viral DNA, which may facilitate the diagnosis of acquired immune deficiency syndrome (AIDS) or other viral diseases. PCR amplification of DNA allows detection of specific sequences from extremely small samples, such as with forensic material. In hematology, PCR may help in the diagnosis of hemoglobinopathies or of neoplastic disorders by documenting chromosomal translocations. The new PCR opens exciting new avenues for diagnostic pathology using this new technology.

  3. The formation of scientists and technicians at the 'Centre d'Etudes Nucleaires' at Saclay; Formation des scientifiques et des techniciens au Centre d'Etudes Nucleaires de Saclay

    Energy Technology Data Exchange (ETDEWEB)

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

    1958-07-01

    The considerable needs in research workers and scientists which are asked by the nuclear energy obliged the Commissariat a l'Energie atomique to deal with a particular effort to increase the quantitative and qualitative formation of scientists. Most various ways have been used. 1- A National Institute of Nuclear Sciences and Nuclear Techniques was created, by a joint decree of the Prime Minister and the Minister for National Education (june 18, 1957). This Institute of Higher Teaching (250 students) indulges in the following matters: atomic engineering, quantum mechanics, theory and technic of particle accelerators, special metallurgy, radiobiology, thermic and mechanics of fluids. 2- An associated centre of the 'Conservatoire National des Arts et Metiers' waeated (200 students) for technical assistants, drawers, etc. 3- In contribution with both electronic industry and Ministry of Work, the Centre d'Etudes Nucleaires contributes to an accelerated formation of technical assistants into Professional Centres. Conclusion: Training of scientists and research workers is one of the most important activities of the Centre d'Etudes Nucleaires de Saclay. Without losing its technical efficiency, it has supplied and varied means adapted to the various purposes that we shall reach. (author)Fren. [French] Les besoins considerables actuels et previsibles en chercheurs et scientifiques necessites par l'avevement de l'energie nucleaire imposaient au Commissariat a I'Energie atomique un effort particulier pour augmenter la formation quantitative et qualitative des scientifiques. Les moyens les plus divers ont ete mis en oeuvre: 1- Creation de l'Institut National des Sciences et Techniques Nucleaires par decret de la Presidence du Conseil et de l'Education Nationale en date du 18.6.57. Cet Institut d'Enseignement Superieur (250 etudiants) donne des cours en: genie atomique, mecanique quantique, theorie et technique des Accelerateurs de particules, metallurgie speciale, radiobiologie

  4. The Feshbach-Kerman-Koonin multistep reaction theory and its application to data evaluation

    International Nuclear Information System (INIS)

    Hodgson, P.E.; Chadwick, M.B.

    1994-01-01

    The development of the multistep nuclear reaction theory of Feshbach, Kerman, and Koonin (FKK) is reviewed, with particular attention to recent work. We present methodologies for unambiguously separating multistep direct and multistep compound contributions, and analyze neutron inelastic scattering by 93 Nb at 14: MeV to illustrate the approaches. Modification of the FKK theory to include transitions from the multistep direct to the multistep compound chain (''P→Q transitions'') is discussed. We also describe developments to the theory in order to calculate inelastic cross sections for incident nucleon energies to 200 MeV. At these high energies multiple preequilibrium emission processes must be included, and a theory for their determination is described and compared with experimental measurements of proton reactions on 90 Zr. The usefulness of the FKK theory for a range of nuclear data applications, including intermediate energy reactions of importance in Accelerator Transmutation of Waste, reactions on biologically-important elements for cancer radiation treatment, and reactions of importance in fusion technology, is assessed

  5. 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

  6. Nonlinear many-body reaction theories from nuclear mean field approximations

    International Nuclear Information System (INIS)

    Griffin, J.J.

    1983-01-01

    Several methods of utilizing nonlinear mean field propagation in time to describe nuclear reaction have been studied. The property of physical asymptoticity is analyzed in this paper, which guarantees that the prediction by a reaction theory for the physical measurement of internal fragment properties shall not depend upon the precise location of the measuring apparatus. The physical asymptoticity is guaranteed in the Schroedinger collision theory of a scuttering system with translationally invariant interaction by the constancy of the S-matrix elements and by the translational invariance of the internal motion for well-separated fragments. Both conditions are necessary for the physical asymptoticity. The channel asymptotic single-determinantal propagation can be described by the Dirac-TDHF (time dependent Hartree-Fock) time evolution. A new asymptotic Hartree-Fock stationary phase (AHFSP) description together with the S-matrix time-dependent Hartree-Fock (TD-S-HF) theory constitute the second example of a physically asymptotic nonlinear many-body reaction theory. A review of nonlinear mean field many-body reaction theories shows that initial value TDHF is non-asymptotic. The TD-S-HF theory is asymptotic by the construction. The gauge invariant periodic quantized solution of the exact Schroedinger problem has been considered to test whether it includes all of the exact eigenfunctions as it ought to. It did, but included as well an infinity of all spurions solutions. (Kato, T.)

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

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

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

  8. Microscopic approach to the theory of light nuclei and to simple nuclear reactions

    International Nuclear Information System (INIS)

    Baz', L.I.; Filippov, G.F.

    1976-01-01

    The results of calculations for the properties of light nuclei and simple nuclear reactions using the Schrodinger multinucleon equation involving the realistic nucleon-nucleon interaction are reviewed. It is noted that the theory for the A(<=)4 nuclei is practically complete at present. The reasons for the good agreement between the theoretical and experimental cross sections of nuclear reactions are given. The programme of a correct separation of the nuclear collective degree of freedom are discussed in detail

  9. Advancing the Theory of Nuclear Reactions with Rare Isotopes. From the Laboratory to the Cosmos

    Energy Technology Data Exchange (ETDEWEB)

    Nunes, Filomena [Michigan State Univ., East Lansing, MI (United States)

    2015-06-01

    The mission of the Topical Collaboration on the Theory of Reactions for Unstable iSotopes (TORUS) was to develop new methods to advance nuclear reaction theory for unstable isotopes—particularly the (d,p) reaction in which a deuteron, composed of a proton and a neutron, transfers its neutron to an unstable nucleus. After benchmarking the state-of-the-art theories, the TORUS collaboration found that there were no exact methods to study (d,p) reactions involving heavy targets; the difficulty arising from the long-range nature of the well known, yet subtle, Coulomb force. To overcome this challenge, the TORUS collaboration developed a new theory where the complexity of treating the long-range Coulomb interaction is shifted to the calculation of so-called form-factors. An efficient implementation for the computation of these form factors was a major achievement of the TORUS collaboration. All the new machinery developed are essential ingredients to analyse (d,p) reactions involving heavy nuclei relevant for astrophysics, energy production, and stockpile stewardship.

  10. Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.; Grev, R.S.

    1981-01-01

    Accurate classical dynamical fixed-energy reaction probabilities and fixed-temperature rate constants are calculated for the collinear reaction H + FH on a low-barrier model potential energy surface. The calculations cover energies from 0.1 to 100 kcal/mol above threshold and temperatures of 100 to 10,000 K. The accurate results are used to test five approximate theories: conventional transition-state theory (TST), canonical variational theory (CVT), improved canonical variational theory (ICVT), microcanonical variational theory (μVT), and the unified statistical model (US). The first four of these theories involve a single dividing surface in phase space, and the US theory involves three dividing surfaces. The tests are particularly interesting because the potential energy surface has two identical saddle points. At temperatures from 100 to 2000 K, the μVt is the most accurate theory, with errors in the range 11 to 14%; for temperatures from 2000 to 10,000 K, the US theory is the most successful, with errors in the range 3 to 14%. Over the whole range, a factor of 100 in temperature, both theories have errors of 35% or less. Even TST has errors of 47% or less over the whole factor-of-100 temperature range. Although the US model should become exact at threshold for this system, it already underestimates the reaction probability by a factor of 0.64 at 0.1 kcal/mol above threshold. TST and μVT agree with each other within 12% up to an energy 13 kcal/mol above the saddle point energy. 3 figures, 2 tables

  11. Computing molecular fluctuations in biochemical reaction systems based on a mechanistic, statistical theory of irreversible processes.

    Science.gov (United States)

    Kulasiri, Don

    2011-01-01

    We discuss the quantification of molecular fluctuations in the biochemical reaction systems within the context of intracellular processes associated with gene expression. We take the molecular reactions pertaining to circadian rhythms to develop models of molecular fluctuations in this chapter. There are a significant number of studies on stochastic fluctuations in intracellular genetic regulatory networks based on single cell-level experiments. In order to understand the fluctuations associated with the gene expression in circadian rhythm networks, it is important to model the interactions of transcriptional factors with the E-boxes in the promoter regions of some of the genes. The pertinent aspects of a near-equilibrium theory that would integrate the thermodynamical and particle dynamic characteristics of intracellular molecular fluctuations would be discussed, and the theory is extended by using the theory of stochastic differential equations. We then model the fluctuations associated with the promoter regions using general mathematical settings. We implemented ubiquitous Gillespie's algorithms, which are used to simulate stochasticity in biochemical networks, for each of the motifs. Both the theory and the Gillespie's algorithms gave the same results in terms of the time evolution of means and variances of molecular numbers. As biochemical reactions occur far away from equilibrium-hence the use of the Gillespie algorithm-these results suggest that the near-equilibrium theory should be a good approximation for some of the biochemical reactions. © 2011 Elsevier Inc. All rights reserved.

  12. Toward Predictive Theories of Nuclear Reactions Across the Isotopic Chart: Web Report

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Blackmon, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Elster, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Launey, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lee, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Scielzo, N. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-05-12

    Recent years have seen exciting new developments and progress in nuclear structure theory, reaction theory, and experimental techniques, that allow us to move towards a description of exotic systems and environments, setting the stage for new discoveries. The purpose of the 5-week program was to bring together physicists from the low-energy nuclear structure and reaction communities to identify avenues for achieving reliable and predictive descriptions of reactions involving nuclei across the isotopic chart. The 4-day embedded workshop focused on connecting theory developments to experimental advances and data needs for astrophysics and other applications. Nuclear theory must address phenomena from laboratory experiments to stellar environments, from stable nuclei to weakly-bound and exotic isotopes. Expanding the reach of theory to these regimes requires a comprehensive understanding of the reaction mechanisms involved as well as detailed knowledge of nuclear structure. A recurring theme throughout the program was the desire to produce reliable predictions rooted in either ab initio or microscopic approaches. At the same time it was recognized that some applications involving heavy nuclei away from stability, e.g. those involving fi ssion fragments, may need to rely on simple parameterizations of incomplete data for the foreseeable future. The goal here, however, is to subsequently improve and refine the descriptions, moving to phenomenological, then microscopic approaches. There was overarching consensus that future work should also focus on reliable estimates of errors in theoretical descriptions.

  13. Hamiltonian theory of wave and particle in quantum mechanics 2. Hamilton-Jacobi theory and particle back-reaction

    International Nuclear Information System (INIS)

    Holland, P.

    2001-01-01

    Pursuing the Hamiltonian formulation of the De Broglie-Bohm (deBB) theory presented in the preceding paper, the Hamilton-Jacobi (HJ) theory of the wave-particle system is developed. It is shown how to derive a HJ equation for the particle, which enables trajectories to be computed algebraically using Jacobi's method. Using Liouville's equation in the HJ representation it was found the restriction on the Jacobi solutions which implies the quantal distribution. This gives a first method for interpreting the deBB theory in HJ terms. A second method proceeds via an explicit solution of the field+particle HJ equation. Both methods imply that the quantum phase may be interpreted as an incomplete integral. Using these results and those of the first paper it is shown how Schroedinger's equation can be represented in Liouvilian terms, and vice versa. The general theory of canonical transformations that represent quantum unitary transformations is given, and it is shown in principle how the trajectory theory may be expressed in other quantum representations. Using the solution found for the total HJ equation, an explicit solution for the additional field containing a term representing the particle back-reaction is found. The conservation of energy and momentum in the model is established, and weak form of the action-reaction principle is shown to hold. Alternative forms for the Hamiltonian are explored and it is shown that, within this theoretical context, the deBB theory is not unique. The theory potentially provides an alternative way of obtaining the classical limit

  14. 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

  15. NATO Advanced Research Workshop on The Theory of Chemical Reaction Dynamics

    CERN Document Server

    1986-01-01

    The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational­ rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For al...

  16. Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.

    Science.gov (United States)

    Meisner, Jan; Markmeyer, Max N; Bohner, Matthias U; Kästner, Johannes

    2017-08-30

    Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the tunneling path to deviate qualitatively from the classical intrinsic reaction coordinate, the steepest-descent path in mass-weighted Cartesian coordinates. To perform that comparison, we implemented a new variant of the predictor-corrector algorithm for the calculation of the intrinsic reaction coordinate. We used the reaction force analysis method as a means to decompose the reaction barrier into structural and electronic components. Due to the narrow energy barrier, atom tunneling is important in the abovementioned reaction, even above room temperature. Our calculated rate constants between 350 K and 100 K agree well with experimental values. We found a H/D kinetic isotope effect of almost 10 6 at 100 K. Tunneling dominates the protium transfer below 400 K and the deuterium transfer below 300 K. We compared the lengths of the tunneling path and the classical path for the hydrogen atom transfer in the reaction HCl + Cl and quantified the corner cutting in this reaction. At low temperature, the tunneling path is about 40% shorter than the classical path.

  17. On the theory of direct reactions with many particle final states

    International Nuclear Information System (INIS)

    Trautmann, D.; Baur, G.

    1977-01-01

    We study the theory of direct reactions with many particle final states. First, we concentrate on the DWBA formulation of the break-up of deuterons on heavy nuclei below the Coulomb barrier. Because there are no free parameters, this permits a clean test of the theory by comparing it to the experimental data. The agreement is very good. The theory is applied to the break-up of antideuteronic atoms. Then the effect of virtual deuteron break-up on Rutherford scattering is studied. It is small, but it seems to be measurable. Also the deuteron break-up above the Coulomb barrier can be well explained theoretically. In this context, small effects are studied briefly. A semiclassical theory of the break-up process is given, which results in an intuitive picture and a fast computational method. Our theory lends itself in a natural way to the study of stripping reactions to unbound states. The relation of stripping into the continuum to elastic scattering of the transferred particle on the same target nucleus is explained. Then the connection of stripping to bound and unbound states is established. Finally various examples of stripping of uncharged and charged particles into the continuum are given to illustrate the theory. Resonance wave functions describing the transferred particle are discussed. In a conclusion an outlook for possible future developments of experiment and theory is given. (author)

  18. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    Science.gov (United States)

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  19. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira

    2010-01-01

    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...

  20. A Test of Cognitive Dissonance Theory to Explain Parents' Reactions to Youths' Alcohol Intoxication

    Science.gov (United States)

    Glatz, Terese; Stattin, Hakan; Kerr, Margaret

    2012-01-01

    Studies have shown that parents reduce control and support in response to youths' drinking. Why they react this way, however, is still unknown. From cognitive dissonance theory, we derived hypotheses about parents' reactions. We used a longitudinal, school-based sample of 494 youths (13 and 14 years, 56% boys) and their parents. General Linear…

  1. Studies of nuclear second moments for pre-equilibrium nuclear reaction theories

    International Nuclear Information System (INIS)

    Sato, K.; Yoshida, S.

    1987-01-01

    The nuclear second moments, important inputs to pre-equilibrium reaction theories, are evaluated by assuming a simple model. The positive definite nature of the second moments is examined, and the nuclear level densities are calculated using positive definite second moments. (orig.)

  2. Models based on multichannel R-matrix theory for evaluating light element reactions

    International Nuclear Information System (INIS)

    Dodder, D.C.; Hale, G.M.; Nisley, R.A.; Witte, K.; Young, P.G.

    1975-01-01

    Multichannel R-matrix theory has been used as a basis for models for analysis and evaluation of light nuclear systems. These models have the characteristic that data predictions can be made utilizing information derived from other reactions related to the one of primary interest. Several examples are given where such an approach is valid and appropriate. (auth.)

  3. Reaction theory for analysis of nuclear giant resonances production and decay processes

    International Nuclear Information System (INIS)

    Foglia, G.A.

    1991-01-01

    The existence of mixing parameters connected to the different decay forms of the giant resonances was theoretically justified, and their energy dependence determined as well using a reaction theory which treats in a consistent manner the giant multipolar resonances formation and their different decay modes. (L.C.J.A.)

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

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

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

  5. Advancing the Theory of Nuclear Reactions with Rare Isotopes: From the Laboratory to the Cosmos

    Energy Technology Data Exchange (ETDEWEB)

    Elster, Charlotte [Ohio Univ., Athens, OH (United States)

    2015-06-01

    The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. Ohio University concentrates its efforts on the first part of the mission. Since direct measurements are often not feasible, indirect methods, e.g. (d,p) reactions, should be used. Those (d,p) reactions may be viewed as three-body reactions and described with Faddeev techniques. Faddeev equations in momentum space have a long tradition of utilizing separable interactions in order to arrive at sets of coupled integral equations in one variable. While there exist several separable representations for the nucleon-nucleon interaction, the optical potential between a neutron (proton) and a nucleus is not readily available in separable form. For this reason we first embarked in introducing a separable representation for complex phenomenological optical potentials of Woods-Saxon type.

  6. Density functional theory study on water-gas-shift reaction over molybdenum disulfide

    DEFF Research Database (Denmark)

    Shi, X. R.; Wang, Shengguang; Hu, J.

    2009-01-01

    . The pathway for water-gas-shift reaction on both terminations has been carefully studied where the most favorable reaction path precedes the redox mechanism, namely the reaction takes place as follows: CO + H2O --> CO + OH + H --> CO + O + 2H --> CO2 + H-2. The most likely reaction candidates for the formate......Density functional theory calculations have been carried out to investigate the adsorption of reaction intermediates appearing during water-gas-shift reaction at the sulfur covered MoS2 (1 0 0)surfaces, Mo-termination with 37.5% S coverage and S-termination with 50% S coverage using periodic slabs...... species HCOO formation is the surface CO2 reaction with H as a side reaction of CO2 desorption on S-termination with 50% S coverage. The formed HCOO species will react further with adsorbed hydrogen yielding H2COO followed by breaking its C-O bond to form the surface CH2O and O species....

  7. Radiation reaction for spinning bodies in effective field theory. I. Spin-orbit effects

    Science.gov (United States)

    Maia, Natália T.; Galley, Chad R.; Leibovich, Adam K.; Porto, Rafael A.

    2017-10-01

    We compute the leading post-Newtonian (PN) contributions at linear order in the spin to the radiation-reaction acceleration and spin evolution for binary systems, which enter at fourth PN order. The calculation is carried out, from first principles, using the effective field theory framework for spinning compact objects, in both the Newton-Wigner and covariant spin supplementary conditions. A nontrivial consistency check is performed on our results by showing that the energy loss induced by the resulting radiation-reaction force is equivalent to the total emitted power in the far zone, up to so-called "Schott terms." We also find that, at this order, the radiation reaction has no net effect on the evolution of the spins. The spin-spin contributions to radiation reaction are reported in a companion paper.

  8. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

    Science.gov (United States)

    Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

    2016-03-02

    Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

  9. Unified path integral approach to theories of diffusion-influenced reactions

    Science.gov (United States)

    Prüstel, Thorsten; Meier-Schellersheim, Martin

    2017-08-01

    Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

  10. Research on the quantum multistep theory for pre-equilibrium nuclear reaction

    CERN Document Server

    Su Zong Di; Abdurixit, A; Wang Shu Nuan; Li Bao Xian; Huang Zhong; Liu Jian Feng; Zhang Benai; Zhu Yao Yin; Li Zhi Wen

    2002-01-01

    The Feshbach-Kerman-Koonin (FKK) quantum multistep theory of the pre-equilibrium reaction is further improved and perfected. A unified description for the multistep compound (MSC) process of the pre-equilibrium reaction and the compound nucleus (CN) process of full equilibrium reaction can be presented. This formula can integrate MSC and CN theories with the optical model and Hauser-Feshbach formula, and can get self-consistent expression. In multistep direct (MSD) process of the pre-equilibrium reaction, the mu-step cross section can be expressed by the convolution of mu one-step cross section. And the one step cross section for continuum can be written as the product of an averaged DWBA matrix element and the state density. For calculating the multistep direct reaction cross section, two methods, the state densities and full microscopic model, are used and compared. Some typical experiments are analyzed by using the work mentioned above. The calculated results are reasonable and in good agreement with the e...

  11. Time-dependent--S-matrix Hartree-Fock theory of complex reactions

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

    1980-01-01

    Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations

  12. TORUS: Theory of Reactions for Unstable iSotopes.Topical Collaboration for Nuclear Theory Project. Period: June 1, 2010 - May 31, 2015

    Energy Technology Data Exchange (ETDEWEB)

    Arbanas, Goran [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Elster, Charlotte [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Escher, Jutta [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Nunes, Filomena [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Thompson, Ian [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-08-28

    The work of this collaboration during its existence is summarized. The mission of the TORUS Topical Collaboration was to develop new methods that advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct reaction calculations. This multi-institution collaborative effort was and remains directly relevant to three areas of interest: the properties of nuclei far from stability, microscopic studies of nuclear input parameters for astrophysics, and microscopic nuclear reaction theory. The TORUS project focused on understanding the details of (d,p) reactions for neutron transfer to heavier nuclei. The bulk of the work fell into three areas: coupled channel theory, modeling (d,p) reactions with a Faddeev-AGS approach, and capture reactions.

  13. Statistical distribution of partial widths in the microscopic theory of nuclear reactions

    International Nuclear Information System (INIS)

    Bunakov, V.E.; Ogloblin, S.G.

    1978-01-01

    Using the microscopic theory of nuclear reaction the distribution function of neutron reduced partial widths is obtained. It is shown that the distribution of reduced partial widths of a radiative transition is of the same form. The distribution obtained differs from the Porter-Thomas law for neutron widths only in the presence of intermediate structures. It is noteworthy that the presence of an intermediate structure leads to a greater dispersion

  14. The formation of scientists and technicians at the 'Centre d'Etudes Nucleaires' at Saclay

    International Nuclear Information System (INIS)

    Debiesse, J.

    1958-01-01

    The considerable needs in research workers and scientists which are asked by the nuclear energy obliged the Commissariat a l'Energie atomique to deal with a particular effort to increase the quantitative and qualitative formation of scientists. Most various ways have been used. 1- A National Institute of Nuclear Sciences and Nuclear Techniques was created, by a joint decree of the Prime Minister and the Minister for National Education (june 18, 1957). This Institute of Higher Teaching (250 students) indulges in the following matters: atomic engineering, quantum mechanics, theory and technic of particle accelerators, special metallurgy, radiobiology, thermic and mechanics of fluids. 2- An associated centre of the 'Conservatoire National des Arts et Metiers' was created (200 students) for technical assistants, drawers, etc. 3- In contribution with both electronic industry and Ministry of Work, the Centre d'Etudes Nucleaires contributes to an accelerated formation of technical assistants into Professional Centres. Conclusion: Training of scientists and research workers is one of the most important activities of the Centre d'Etudes Nucleaires de Saclay. Without losing its technical efficiency, it has supplied and varied means adapted to the various purposes that we shall reach. (author) [fr

  15. The 1989 annual report of the Institut de Physique Nucleaire-Orsay

    International Nuclear Information System (INIS)

    1989-01-01

    The activity report of the Institut de Physique Nucleaire (Orsay-France) from 1 Sep 1988 to 1 Aug 1989 is presented. Theoretical and experimental investigations were carried out in the following fields: light and medium exotic nuclei, on line spectroscopy, discrete high spin states, new radioactivities, thermal fission, detection systems, giant resonances, high excitation energy structure, reaction mechanisms at energies below 10 MeV/u and at 200 MeV/u and their evolution between 10 and 100 MeV/u, meson production, transfer reactions, spin modes in nuclei, dibaryonic resonances, inelastic scattering of polarized protons. Research programs in the field of radiochemistry and relating to inter-disciplinary fields are included. The activities involving teaching, the lists of publications conferences, seminars and theses are presented [fr

  16. Person-based differences in pay reactions: A compensation-activation theory and integrative conceptual review.

    Science.gov (United States)

    Fulmer, Ingrid Smithey; Shaw, Jason D

    2018-06-07

    Compensation research has focused traditionally on how pay design characteristics (e.g., pay level, individual or group incentives) relate to average employee outcomes and, in toto, on how these outcomes affect organizational performance. Recently, scholars have begun to pay more attention to how individuals vary in the strength of their reactions to pay. Empirical research in several disciplines examines how the interplay of pay systems and person-based characteristics (psychological individual differences, demographics, and relative performance or position in a group) relate to important work-related outcomes. We develop a compensation-activation theory that frames compensation design characteristics as workplace "situations" providing cues that activate individuals' corresponding fundamental social motives made salient due to chronic or transient person-based characteristics. Where activation occurs, stronger-than-average responses to the compensation "situation" are expected. Using the theory as a lens, we synthesize and reinterpret existing research on person-based reactions to pay characteristics, including sorting, incentive/motivational effects, and effects on collective pay system reactions and unit/organizational outcomes. We conclude with a research agenda aimed at refining compensation-activation theory and advancing the study of compensation as it affects individual and organizational outcomes. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

  17. Progress in applyiong the FKK multistep reaction theory to intermediate-energy data evaluation

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Young, P.G.

    1994-01-01

    Recent developments to the physics modeling in the FKK-GNASH code system are reviewed. We describe modifications to include a linking of multistep direct and multistep compound processes, which are important when the incident energy is less than about 30 MeV. A model for multiple preequilibrium emission is given, and compared with experimental measurements of proton reactions on 90 Zr at 160 MeV. We also give some preliminary observations concerning FKK calculations which use both normal and non-normal DWBA matrix elements. We describe the application of the FKK-GNASH code to a range of nuclear data applications, including intermediate energy reactions of importance in the accelerator transmutation of waste, and fast neutron and proton cancer radiation treatment. We outline areas where further work is needed for the accurate modeling of nuclear reactions using the FKK theory

  18. Conjugation-promoted reaction of open-cage fullerene: a density functional theory study.

    Science.gov (United States)

    Guo, Yong; Yan, Jingjing; Khashab, Niveen M

    2012-02-01

    Density functional theory calculations are performed to study the addition mechanism of e-rich moieties such as triethyl phosphite to a carbonyl group on the rim of a fullerene orifice. Three possible reaction channels have been investigated. The obtained results show that the reaction of a carbonyl group on a fullerene orifice with triethyl phosphite most likely proceeds along the classical Abramov reaction; however, the classical product is not stable and is converted into the experimental product. An attack on a fullerene carbonyl carbon will trigger a rearrangement of the phosphate group to the carbonyl oxygen as the conversion transition state is stabilized by fullerene conjugation. This work provides a new insight on the reactivity of open-cage fullerenes, which may prove helpful in designing new switchable fullerene systems. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Contribution to the study of thermal mixing between nuclear spin systems; Contribution a l'etude du melange thermique entre systemes de spins nucleaires

    Energy Technology Data Exchange (ETDEWEB)

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

    1967-02-15

    This work describes methods of dynamic nuclear polarization in solids based on the thermal mixing between nuclear spin systems. The description of the thermal mixing processes involves most of the fundamental aspects of the spin temperature theory. The experiments, conducted with paradichlorobenzene and para-dibromobenzene, yield a detailed confirmation of the theoretical predictions. (author) [French] Ce travail decrit des methodes de polarisation dynamique nucleaire dans les solides basees sur le melange thermique entre systemes de spins nucleaires. La description des processus de melange thermique met en jeu la plupart des aspects fondamentaux de la theorie de la temperature de spin. Les experiences, realisees avec du paradichlorobenzene et du paradibromobenzene, apportent une confirmation detaillee des previsions theoriques. (auteur)

  20. 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.

  1. Conjugation-promoted reaction of open-cage fullerene: A density functional theory study

    KAUST Repository

    Guo, Yong

    2012-01-20

    Density functional theory calculations are performed to study the addition mechanism of e-rich moieties such as triethyl phosphite to a carbonyl group on the rim of a fullerene orifice. Three possible reaction channels have been investigated. The obtained results show that the reaction of a carbonyl group on a fullerene orifice with triethyl phosphite most likely proceeds along the classical Abramov reaction; however, the classical product is not stable and is converted into the experimental product. An attack on a fullerene carbonyl carbon will trigger a rearrangement of the phosphate group to the carbonyl oxygen as the conversion transition state is stabilized by fullerene conjugation. This work provides a new insight on the reactivity of open-cage fullerenes, which may prove helpful in designing new switchable fullerene systems. Not that classical: The reaction of a carbonyl group on the fullerene orifice with triethyl phosphite most likely proceeds following the Abramov reaction to firstly form a classical product. However, this product is not stable and turns into an experimental product as the conversion transition state is stabilized by fullerene conjugation (see picture). Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Three-nucleon force contribution in the distorted-wave theory of (d ,p ) reactions

    Science.gov (United States)

    Timofeyuk, N. K.

    2018-05-01

    The distorted-wave theory of A (d ,p )B reactions, widely used to analyze experimental data, is based on a Hamiltonian that includes only two-nucleon interactions. However, numerous studies of few-nucleon systems and many modern developments in nuclear structure theory show the importance of the three-nucleon (3 N ) force. The purpose of this paper is to study the contribution of the 3 N force of the simplest possible form to the A (d ,p )B reaction amplitude. This contribution is given by a new term that accounts for the interaction of the neutron and proton in the incoming deuteron with one of the target nucleons. This term involves a new type of nuclear matrix elements containing an infinite number of target excitations in addition to the main part associated with the traditional overlap function between A and B . The nuclear matrix elements are calculated for double-closed shell targets within a mean field theory where target excitations are shown to be equivalent to exchanges between valence and core nucleons. These matrix elements can be readily incorporated into available reaction codes if the 3 N interaction has a spin-independent zero-range form. Distorted-wave calculations are presented for a contact 3 N force with the volume integral fixed by the chiral effective field theory at the next-to-next-to-leading order. For this particular choice, the 3 N contribution is noticeable, especially at high deuteron incident energies. No 3 N effects are seen for incident energies below the Coulomb barrier. The finite range can significantly affect the 3 N contribution to the (d ,p ) cross sections. Finite-range studies require new formal developments and, therefore, their contribution is preliminarily assessed within the plane-wave Born approximation, together with sensitivity to the choice of the deuteron model.

  3. 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.

  4. Theory of the reaction dynamics of small molecules on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)

    2016-09-09

    The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H2, H2O and CH4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

  5. Microscopic theory of the total reaction cross section and application to stable and exotic nuclei

    International Nuclear Information System (INIS)

    Hussein, M.S.; Rego, R.A.; Bertulani, C.A.

    1990-09-01

    The multiple scattering theory is used to develop a theoretical framework for the calculation of the heavy-ion total reaction order double scattering contribution to the ion-ion t sub(ρ1 ρ2) interaction is calculated and found to contribute at most 10% effect on σ sub(R). It is found that whereas at intermediate energies the t sub(ρ1ρ2) accounts reasonably well for the total reaction cross section, indicating the predominance, at these energies, of single nucleon knockout, it underestimates σ sub(R) at lower energies by a large amount. This is mainly due to the absence in t sub(ρ1ρ2) of fusion and inelastic surface excitation. The case of exotic (neutron-and proton-rich) nuclei is also discussed. (author) the absence

  6. Oxygen atom transfer reactions from Mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis.

    Science.gov (United States)

    González-Navarrete, Patricio; Sensato, Fabricio R; Andrés, Juan; Longo, Elson

    2014-08-07

    In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool to analyze the evolution of chemical events along a reaction pathway. The progress of the reaction has been monitored by structural stability domains from ELF topology while the changes between them are controlled by turning points derived from CT which reveal that the reaction mechanism can be separated in several steps: first, a rupture of the peroxo O1-O2 bond, then a rearrangement of lone pairs of the sulfur atom occurs and subsequently the formation of S-O1 bond. The OAT process involving the oxidation of sulfides and sulfoxides is found to be an asynchronous process where O1-O2 bond breaking and S-O1 bond formation processes do not occur simultaneously. Nucleophilic/electrophilic characters of both dimethyl sulfide and dimethyl sulfoxide, respectively, are sufficiently described by our results, which hold the key to unprecedented insight into the mapping of electrons that compose the bonds while the bonds change.

  7. Time-dependent, many-body scattering theory and nuclear reaction applications

    International Nuclear Information System (INIS)

    Levin, F.S.

    1977-01-01

    The channel component state form of the channel coupling array theory of many-body scattering is briefly reviewed. These states obey a non-hermitian matrix equation whose exact solution yields the Schroedinger eigenstates, eigenvalues and scattering amplitudes. A time-dependent formulation of the theory is introduced in analogy to the time-dependent Schrodinger equation and several consequences of the development are noted. These include an interaction picture, a single (matrix) S operator, and the usual connection between the t = 0 time-dependent and the time-independent scattering states. Finally, the channel component states (psi/sub j/) are shown to have the useful property that only psi/sub j/ has (two-body) outgoing waves in channel j: psi/sub m/, m not equal to j, is asymptotically zero in two-body channel j. This formalism is then considered as a means for direct nuclear reaction analysis. Typical bound state approximations are introduced and it is shown that a DWBA amplitude occurs in only one channel. The non-time-reversal invariance of the approximate theory is noted. Results of calculations based on a realistic model for two sets of light-ion induced, one-particle transfer reactions are discussed and compared with the coupled reaction channel (CRC) results using the CRC procedure of Cotanch and Vincent. Angular distributions for the two calculational methods are found to be similar in shape and magnitude. Higher ordercorrections are small as are time-reversal non-invariant effects. Post- and prior-type CRC calculations are seen to differ; the latter are closer to the full CRC results

  8. Understanding customer reactions to brokered ultimatums: applying negotiation and justice theory.

    Science.gov (United States)

    Humphrey, Stephen E; Ellis, Aleksander P J; Conlon, Donald E; Tinsley, Catherine H

    2004-06-01

    There has been little research examining customer reactions to brokered ultimatum game (BUG) contexts (i.e. exchanges in which 1 party offers an ultimatum price for a resource through an intermediary, and the ultimatum offer is accepted or rejected by the other party). In this study, the authors incorporated rational decision-making theory and justice theory to examine how customers' bids, recommendations, and repatronage behavior are affected by characteristics of BUG contexts (changing from an ultimatum to negotiation transaction, response timeliness, and offer acceptance or rejection). Results indicated that customers attempt to be economically efficient with their bidding behavior. However, negotiation structures, long waits for a response, and rejected bids create injustice perceptions (particularly informational and distributive injustice), negatively influencing customers' recommendations to others and their repatronage. The authors then discuss the practical and theoretical implications of their results. (c) 2004 APA

  9. Siloette, Siloe mock-up; Siloette, modele nucleaire de siloe

    Energy Technology Data Exchange (ETDEWEB)

    Delcroix, V; Jeanne, G; Mitault, G; Schulhof, P [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1964-07-01

    Siloette is the Siloe mock-up. The main installations are described: various tanks, building, auxiliaries, control systems... Precis ions are given about precautions taken for using spent fuel elements. (authors) [French] Siloette est le modele nucleaire de SILOE. On decrit ses diverses installations: bassins, batiments, auxiliaires, controle... Des precisions sont donnees sur les precautions prises pour y utiliser des elements uses. (auteurs)

  10. Description of heavy-ion fusion in terms of direct reaction theory

    International Nuclear Information System (INIS)

    Hong, S.W.

    1987-01-01

    A direct reaction description of the heavy-ion fusion, proposed by Udagawa, Kim and Tamura, has been successfully used in calculating the fusion cross sections and the spin distributions for a number of systems in the energy regions from the sub-barrier to the above-barrier region. A fusion potential is introduced in this theory and the radius of the fusion potential is treated as an adjustable parameter. The theory is thus a one-parameter theory. The results obtained by Udagawa, Kim and Tamura showed that the radius parameter ranges from 1.4 to 1.5 fm, which is much larger than the radius (1.0 fm) used in other models. A hard evidence is shown to demonstrate the necessity of the long-ranged fusion potential radius in the near-barrier region. In the above-barrier region, the use of the energy-dependent optical potential and the energy-dependent fusion potential radius is proved to be essential in reproducing the measured fusion cross sections. As a further application of the theory, the double folded potential model is utilized to provide the real part of the optical potential. The imaginary part of the optical potential is determined so that not only the elastic scattering but also the fusion cross sections can be reproduced

  11. An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

    Science.gov (United States)

    Greene, Samuel M; Shan, Xiao; Clary, David C

    2016-02-28

    We investigate which terms in Reduced-Dimensionality Semiclassical Transition State Theory (RD SCTST) contribute most significantly in rate constant calculations of hydrogen extraction and exchange reactions of hydrocarbons. We also investigate the importance of deep tunneling corrections to the theory. In addition, we introduce a novel formulation of the theory in Jacobi coordinates. For the reactions of H atoms with methane, ethane, and cyclopropane, we find that a one-dimensional (1-D) version of the theory without deep tunneling corrections compares well with 2-D SCTST results and accurate quantum scattering results. For the "heavy-light-heavy" H atom exchange reaction between CH3 and CH4, deep tunneling corrections are needed to yield 1-D results that compare well with 2-D results. The finding that accurate rate constants can be obtained from derivatives of the potential along only one dimension further validates RD SCTST as a computationally efficient yet accurate rate constant theory.

  12. Unified description of structure and reactions: implementing the nuclear field theory program

    International Nuclear Information System (INIS)

    Broglia, R A; Bortignon, P F; Barranco, F; Vigezzi, E; Idini, A; Potel, G

    2016-01-01

    The modern theory of the atomic nucleus results from the merging of the liquid drop model of Niels Bohr and Fritz Kalckar, and of the shell model of Marie Goeppert Meyer and Hans Jensen. The first model contributed the concepts of collective excitations. The second, those of independent-particle motion. The unification of these apparently contradictory views in terms of the particle-vibration and particle-rotation couplings carried out by Aage Bohr and Ben Mottelson has allowed for an ever more complete, accurate and detailed description of nuclear structure. Nuclear field theory (NFT), developed by the Copenhagen–Buenos Aires collaboration, provided a powerful quantal embodiment of this unification. Reactions are not only at the basis of quantum mechanics (statistical interpretation, Max Born), but also the specific tools to probe the atomic nucleus. It is then natural that NFT is being extended to deal with processes which involve the continuum in an intrinsic fashion, so as to be able to treat them on an equal footing with those associated with bound states (structure). As a result, spectroscopic studies of transfer to continuum states could eventually make use of the NFT rules, properly extended to take care of recoil effects. In the present contribution we review the implementation of the NFT program of structure and reactions, setting special emphasis on open problems and outstanding predictions. (invited comment)

  13. Role of Electronic Structure In Ion Band State Theory of Low Energy Nuclear Reactions

    Science.gov (United States)

    Chubb, Scott

    2004-03-01

    The Nuts and Bolts of our Ion Band State (IBS) theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdH_x, this bonding is strongly correlated with loading: in ambient loading conditions (x< 0. 6), the bonding in hibits IBS occupation. As x arrow 1, slight increases and decreases in loading can lead to vibrations (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi Energy have negligible overlap with the nucleus of either D or H. I use these ideas to develop a formal justification, based on a generalization of conventional band theory (Scott Chubb, "Semi-Classical Conduction of Charged and Neutral Particles in Finite Lattices," 2004 March Meeting."), for the idea that occupation of IBS's can occur and that this can lead to nuclear reactions.

  14. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

    Science.gov (United States)

    Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

    2017-11-30

    The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

  15. TD-S-HF single determinantal reaction theory and the description of many-body processes, including fission

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.

    1979-01-01

    The restrictions implied for the time dependent many-body reaction theory by the (TDHF) single determinantal assumption are explored by constructive analysis. A restructured TD-S-HF reaction theory is modelled, not after the initial-value form of the Schroedinger reaction theory, but after the (fully equivalent) S-matrix form, under the conditions that only self-consistent TDHF solutions occur in the theory, every wave function obeys the fundamental statistical interpretation of quantum mechanics, and the theory reduces to the exact Schroedinger theory for exact solutions which are single determinantal. All of these conditions can be accomodated provided that the theory is interpreted on a time-averaged basis, i.e., physical constants of the Schroedinger theory which are time-dependent in the TDHF theory, are interpreted in TD-S-HF in terms of their time averaged values. The resulting reaction theory, although formulated heuristically, prescribes a well defined and unambiguous calculational program which, although somewhat more demanding technically than the conventional initial-value TDHF method, is nevertheless more consonant with first principles, structurally and mechanistically. For its physical predictions do not depend upon the precise location of the distant measuring apparatus, and are in no way influenced by the spurious cross channel correlations which arise whenever the description of many reaction channels is imposed upon one single-determinantal solution. For nuclear structure physics, the TDHF-eigenfunctions provide the first plausible description of exact eigenstates in the time-dependent framework; moreover, they are unencumbered by any restriction to small amplitudes. 14 references

  16. Nuclear structure and nuclear reaction aspects of Faessler and Greiner's rotation-vibration coupling theory

    International Nuclear Information System (INIS)

    Aspelund, O.

    In the nuclear structure part, the foundations of Faessler and Greiner's rotation-vibration coupling theory are reviewed, whereafter an alternative derivation of Faessler and Greiner's Hamiltonian is presented. A non-spherical quadrupole phonon number N is defined and used in the matrix elements reported for odd-even/even-odd nuclei. These matrix elements are shown to evince oblate-prolate effects that can be exploited for assessing the signs of quadrupole deformations. In the nuclear reaction part, the wave functions emerging from the structure part are applied in a complete and consistent description of elastic and inelastic particle scattering, one-nucleon transfer, and particle/γ-ray angular correlations. The intentions are to demonstrate that anomolous angular distributions and 1=2 j-effects observed in one-nucleon transfer are interrelated phenomena, that can be satisfactorily explained in terms of the elementary vibrational excitation modes inherent in Faessler and Greiner's theory. The latter is regarded as a non-spherical approach to the theory of the quadrupole component of the nuclear potential energy surface. (Auth.)

  17. Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase

    International Nuclear Information System (INIS)

    Hong, Kiryong; Kim, Tae Kyu

    2012-01-01

    We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between Ti + and CF 3 COCH 3 for two plausible reaction pathways, TiF 2 + and TiO + formation pathways by using the density functional theory (DFT) method. The molecular structures of intermediates and transition states involved in these reaction pathways are optimized at the DFT level by using the PBE0 functional. All transition states are identified by using the intrinsic reaction coordinate (IRC) method, and the resulting reaction coordinates describe how Ti + activates CF 3 COCH 3 and produces TiF 2 + and TiO + as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between Ti + and CF 3 COCH 3

  18. Parametric sensitivity analysis for biochemical reaction networks based on pathwise information theory.

    Science.gov (United States)

    Pantazis, Yannis; Katsoulakis, Markos A; Vlachos, Dionisios G

    2013-10-22

    Stochastic modeling and simulation provide powerful predictive methods for the intrinsic understanding of fundamental mechanisms in complex biochemical networks. Typically, such mathematical models involve networks of coupled jump stochastic processes with a large number of parameters that need to be suitably calibrated against experimental data. In this direction, the parameter sensitivity analysis of reaction networks is an essential mathematical and computational tool, yielding information regarding the robustness and the identifiability of model parameters. However, existing sensitivity analysis approaches such as variants of the finite difference method can have an overwhelming computational cost in models with a high-dimensional parameter space. We develop a sensitivity analysis methodology suitable for complex stochastic reaction networks with a large number of parameters. The proposed approach is based on Information Theory methods and relies on the quantification of information loss due to parameter perturbations between time-series distributions. For this reason, we need to work on path-space, i.e., the set consisting of all stochastic trajectories, hence the proposed approach is referred to as "pathwise". The pathwise sensitivity analysis method is realized by employing the rigorously-derived Relative Entropy Rate, which is directly computable from the propensity functions. A key aspect of the method is that an associated pathwise Fisher Information Matrix (FIM) is defined, which in turn constitutes a gradient-free approach to quantifying parameter sensitivities. The structure of the FIM turns out to be block-diagonal, revealing hidden parameter dependencies and sensitivities in reaction networks. As a gradient-free method, the proposed sensitivity analysis provides a significant advantage when dealing with complex stochastic systems with a large number of parameters. In addition, the knowledge of the structure of the FIM can allow to efficiently address

  19. Nuclear structure effects on heavy-ion reactions with microscopic theory

    Directory of Open Access Journals (Sweden)

    Vo-Phuoc K.

    2016-01-01

    Full Text Available The self-consistent mean-field Hartree–Fock (HF theory, both static and time-dependent (TDHF versions, is used to study static and dynamic properties of fusion reactions between even 40–54Ca isotopes and 116Sn. The bare nucleus-nucleus potential, calculated with the frozen HF approach, is affected by the groundstate density of the nuclei. However, once dynamical effects are included, as in TDHF, the static effects on the barrier are essentially washed out. Dynamic properties of the nuclei, including low-lying vibrational modes, are calculated with TDHF and selectively used in coupled-channels calculations to identify which modes have the most effect on the TDHF fusion threshold. Vibrations cannot fully explain the difference between the static HF and TDHF fusion barriers trend so other dynamical effects such as transfer are considered.

  20. Theory of Visual Attention (TVA) applied to mice in the 5-choice serial reaction time task

    DEFF Research Database (Denmark)

    Fitzpatrick, C. M.; Caballero-Puntiverio, M.; Gether, U.

    2017-01-01

    Rationale The 5-choice serial reaction time task (5-CSRTT) is widely used to measure rodent attentional functions. In humans, many attention studies in healthy and clinical populations have used testing based on Bundesen’s Theory of Visual Attention (TVA) to estimate visual processing speeds...... on an individual level. Scopolamine HBr dose-dependently reduced 5-CSRTT attentional performance while also increasing reward collection latency at the highest dose. Upon TVA modelling, scopolamine HBr significantly reduced visual processing speed at both doses, while having less pronounced effects on visual...... modelled using a new three-parameter version of TVA to obtain estimates of visual processing speeds, visual thresholds and motor response baselines in each mouse. Results The parameter estimates for each animal were reliable across sessions, showing that the data were stable enough to support analysis...

  1. Dynamic pathways to mediate reactions buried in thermal fluctuations. I. Time-dependent normal form theory for multidimensional Langevin equation.

    Science.gov (United States)

    Kawai, Shinnosuke; Komatsuzaki, Tamiki

    2009-12-14

    We present a novel theory which enables us to explore the mechanism of reaction selectivity and robust functions in complex systems persisting under thermal fluctuation. The theory constructs a nonlinear coordinate transformation so that the equation of motion for the new reaction coordinate is independent of the other nonreactive coordinates in the presence of thermal fluctuation. In this article we suppose that reacting systems subject to thermal noise are described by a multidimensional Langevin equation without a priori assumption for the form of potential. The reaction coordinate is composed not only of all the coordinates and velocities associated with the system (solute) but also of the random force exerted by the environment (solvent) with friction constants. The sign of the reaction coordinate at any instantaneous moment in the region of a saddle determines the fate of the reaction, i.e., whether the reaction will proceed through to the products or go back to the reactants. By assuming the statistical properties of the random force, one can know a priori a well-defined boundary of the reaction which separates the full position-velocity space in the saddle region into mainly reactive and mainly nonreactive regions even under thermal fluctuation. The analytical expression of the reaction coordinate provides the firm foundation on the mechanism of how and why reaction proceeds in thermal fluctuating environments.

  2. The role of nuclear reaction theory and data in nuclear energy and safety applications

    International Nuclear Information System (INIS)

    Schmidt, J.J.

    1993-01-01

    The nuclear data requirements for nuclear fission reactor design and safety computations are so large that they cannot be satisfied by experimental measurements alone. Nuclear reaction theories and models have recently been developed and refined to the extent, that, with suitable parametrisation and fitting to accurately known experimental data, they can be used for filling gaps in the available experimental nuclear data base as well as for bulk computations of nuclear reaction, e.g. activation cross sections. The concurrent rapid development of ever more powerful mainframe and personal computers has stimulated the development of comprehensive nuclear model computer codes. A representative selection of such codes will be presented in the lectures and computer exercises of this Workshop. In order to fulfill nuclear data requirements of the nineties and, at the same time, develop improved tools for nuclear physics teaching at developing country universities it will be required and a major future task of the IAEA nuclear data programme to develop computer files of ''best'' sets of nuclear parameters for standardised input to nuclear model computations of nuclear data. Nuclear scientists from developing countries can make substantial contributions to this project. (author). 25 refs

  3. Redox reaction characteristics of riboflavin: a fluorescence spectroelectrochemical analysis and density functional theory calculation.

    Science.gov (United States)

    Chen, Wei; Chen, Jie-Jie; Lu, Rui; Qian, Chen; Li, Wen-Wei; Yu, Han-Qing

    2014-08-01

    Riboflavin (RF), the primary redox active component of flavin, is involved in many redox processes in biogeochemical systems. Despite of its wide distribution and important roles in environmental remediation, its redox behaviors and reaction mechanisms in hydrophobic sites remain unclear yet. In this study, spectroelectrochemical analysis and density functional theory (DFT) calculation were integrated to explore the redox behaviors of RF in dimethyl sulfoxide (DMSO), which was used to create a hydrophobic environment. Specifically, cyclic voltafluorometry (CVF) and derivative cyclic voltafluorometry (DCVF) were employed to track the RF concentration changing profiles. It was found that the reduction contained a series of proton-coupled electron transfers dependent of potential driving force. In addition to the electron transfer-chemical reaction-electron transfer process, a disproportionation (DISP1) process was also identified to be involved in the reduction. The redox potential and free energy of each step obtained from the DFT calculations further confirmed the mechanisms proposed based on the experimental results. The combination of experimental and theoretical approaches yields a deep insight into the characteristics of RF in environmental remediation and better understanding about the proton-coupled electron transfer mechanisms. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Reaction

    African Journals Online (AJOL)

    abp

    19 oct. 2017 ... Reaction to Mohamed Said Nakhli et al. concerning the article: "When the axillary block remains the only alternative in a 5 year old child". .... Bertini L1, Savoia G, De Nicola A, Ivani G, Gravino E, Albani A et al ... 2010;7(2):101-.

  5. Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.

    1979-01-01

    Canonical variational transition state theory, microcanonical variational transition state theory, and Miller's unified statistical theory were used in an attempt to correct two major deficiencies of the conventional transition state theory. These are: (1) the necessity of extra assumptions to include quantum mechanical tunneling effects and (2) the fundamental assumption that trajectories crossing a dividing surface in phase space proceed directly to products. The accuracy of these approximate methods were tested by performing calculations for several collinear reactions of hydrogen, deuterium, chlorine, or iodine, with five isotopes of hydrogen molecules and comparison of these results with those from accurate quantitative calculations of the reaction probabilities as functions of energy and of the thermal rate constants as functions of temperature. 49 references, 28 figures, 17 tables

  6. 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.

  7. Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions

    International Nuclear Information System (INIS)

    Lewis, Alan M.; Manolopoulos, David E.; Hore, P. J.

    2014-01-01

    We describe how the semiclassical theory of radical pair recombination reactions recently introduced by two of us [D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 139, 124106 (2013)] can be generalised to allow for different singlet and triplet recombination rates. This is a non-trivial generalisation because when the recombination rates are different the recombination process is dynamically coupled to the coherent electron spin dynamics of the radical pair. Furthermore, because the recombination operator is a two-electron operator, it is no longer sufficient simply to consider the two electrons as classical vectors: one has to consider the complete set of 16 two-electron spin operators as independent classical variables. The resulting semiclassical theory is first validated by comparison with exact quantum mechanical results for a model radical pair containing 12 nuclear spins. It is then used to shed light on the spin dynamics of a carotenoid-porphyrin-fullerene triad containing considerably more nuclear spins which has recently been used to establish a “proof of principle” for the operation of a chemical compass [K. Maeda, K. B. Henbest, F. Cintolesi, I. Kuprov, C. T. Rodgers, P. A. Liddell, D. Gust, C. R. Timmel, and P. J. Hore, Nature (London) 453, 387 (2008)]. We find in particular that the intriguing biphasic behaviour that has been observed in the effect of an Earth-strength magnetic field on the time-dependent survival probability of the photo-excited C ·+ PF ·− radical pair arises from a delicate balance between its asymmetric recombination and the relaxation of the electron spin in the carotenoid radical

  8. 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.

  9. The Simplest Chronoscope V: A Theory of Dual Primary and Secondary Reaction Time Systems.

    Science.gov (United States)

    Montare, Alberto

    2016-12-01

    Extending work by Montare, visual simple reaction time, choice reaction time, discriminative reaction time, and overall reaction time scores obtained from college students by the simplest chronoscope (a falling meterstick) method were significantly faster as well as significantly less variable than scores of the same individuals from electromechanical reaction timers (machine method). Results supported the existence of dual reaction time systems: an ancient primary reaction time system theoretically activating the V5 parietal area of the dorsal visual stream that evolved to process significantly faster sensory-motor reactions to sudden stimulations arising from environmental objects in motion, and a secondary reaction time system theoretically activating the V4 temporal area of the ventral visual stream that subsequently evolved to process significantly slower sensory-perceptual-motor reactions to sudden stimulations arising from motionless colored objects. © The Author(s) 2016.

  10. On the Chew-Low plot as a limiting case of the distorted wave theory of break-up reactions

    International Nuclear Information System (INIS)

    Baur, G.

    1976-01-01

    A recently developed formulation of break-up reactions in the frame of the DW approximation is compared to a theory of Chew and Low given in 1958. By suitably rewriting the DWBA matrix element, one can pick out a term, dominant for certain kinematical conditions, which is identical to the expression given by Chew and Low. (orig.) [de

  11. Nonlinear stochastic dynamics of mesoscopic homogeneous biochemical reaction systems—an analytical theory

    International Nuclear Information System (INIS)

    Qian, Hong

    2011-01-01

    The nonlinear dynamics of biochemical reactions in a small-sized system on the order of a cell are stochastic. Assuming spatial homogeneity, the populations of n molecular species follow a multi-dimensional birth-and-death process on Z n . We introduce the Delbrück–Gillespie process, a continuous-time Markov jump process, whose Kolmogorov forward equation has been known as the chemical master equation, and whose stochastic trajectories can be computed via the Gillespie algorithm. Using simple models, we illustrate that a system of nonlinear ordinary differential equations on R n emerges in the infinite system size limit. For finite system size, transitions among multiple attractors of the nonlinear dynamical system are rare events with exponentially long transit times. There is a separation of time scales between the deterministic ODEs and the stochastic Markov jumps between attractors. No diffusion process can provide a global representation that is accurate on both short and long time scales for the nonlinear, stochastic population dynamics. On the short time scale and near deterministic stable fixed points, Ornstein–Uhlenbeck Gaussian processes give linear stochastic dynamics that exhibit time-irreversible circular motion for open, driven chemical systems. Extending this individual stochastic behaviour-based nonlinear population theory of molecular species to other biological systems is discussed. (invited article)

  12. Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

    International Nuclear Information System (INIS)

    Seddigi, Z.S.

    2004-01-01

    We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

  13. Understanding Reactions to Workplace Injustice through Process Theories of Motivation: A Teaching Module and Simulation

    Science.gov (United States)

    Stecher, Mary D.; Rosse, Joseph G.

    2007-01-01

    Management and organizational behavior students are often overwhelmed by the plethora of motivation theories they must master at the undergraduate level. This article offers a teaching module geared toward helping students understand how two major process theories of motivation, equity and expectancy theories and theories of organizational…

  14. Rate kernel theory for pseudo-first-order kinetics of diffusion-influenced reactions and application to fluorescence quenching kinetics.

    Science.gov (United States)

    Yang, Mino

    2007-06-07

    Theoretical foundation of rate kernel equation approaches for diffusion-influenced chemical reactions is presented and applied to explain the kinetics of fluorescence quenching reactions. A many-body master equation is constructed by introducing stochastic terms, which characterize the rates of chemical reactions, into the many-body Smoluchowski equation. A Langevin-type of memory equation for the density fields of reactants evolving under the influence of time-independent perturbation is derived. This equation should be useful in predicting the time evolution of reactant concentrations approaching the steady state attained by the perturbation as well as the steady-state concentrations. The dynamics of fluctuation occurring in equilibrium state can be predicted by the memory equation by turning the perturbation off and consequently may be useful in obtaining the linear response to a time-dependent perturbation. It is found that unimolecular decay processes including the time-independent perturbation can be incorporated into bimolecular reaction kinetics as a Laplace transform variable. As a result, a theory for bimolecular reactions along with the unimolecular process turned off is sufficient to predict overall reaction kinetics including the effects of unimolecular reactions and perturbation. As the present formulation is applied to steady-state kinetics of fluorescence quenching reactions, the exact relation between fluorophore concentrations and the intensity of excitation light is derived.

  15. Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in Water.

    Science.gov (United States)

    Liu, Peng; Li, Chen; Wang, Dunyou

    2017-10-19

    The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.

  16. Theory of Visual Attention (TVA) applied to mice in the 5-choice serial reaction time task.

    Science.gov (United States)

    Fitzpatrick, C M; Caballero-Puntiverio, M; Gether, U; Habekost, T; Bundesen, C; Vangkilde, S; Woldbye, D P D; Andreasen, J T; Petersen, A

    2017-03-01

    The 5-choice serial reaction time task (5-CSRTT) is widely used to measure rodent attentional functions. In humans, many attention studies in healthy and clinical populations have used testing based on Bundesen's Theory of Visual Attention (TVA) to estimate visual processing speeds and other parameters of attentional capacity. We aimed to bridge these research fields by modifying the 5-CSRTT's design and by mathematically modelling data to derive attentional parameters analogous to human TVA-based measures. C57BL/6 mice were tested in two 1-h sessions on consecutive days with a version of the 5-CSRTT where stimulus duration (SD) probe length was varied based on information from previous TVA studies. Thereafter, a scopolamine hydrobromide (HBr; 0.125 or 0.25 mg/kg) pharmacological challenge was undertaken, using a Latin square design. Mean score values were modelled using a new three-parameter version of TVA to obtain estimates of visual processing speeds, visual thresholds and motor response baselines in each mouse. The parameter estimates for each animal were reliable across sessions, showing that the data were stable enough to support analysis on an individual level. Scopolamine HBr dose-dependently reduced 5-CSRTT attentional performance while also increasing reward collection latency at the highest dose. Upon TVA modelling, scopolamine HBr significantly reduced visual processing speed at both doses, while having less pronounced effects on visual thresholds and motor response baselines. This study shows for the first time how 5-CSRTT performance in mice can be mathematically modelled to yield estimates of attentional capacity that are directly comparable to estimates from human studies.

  17. The general theory of multistage geminate reactions of isolated pairs of reactants. III. Two-stage reversible dissociation in geminate reaction A + A↔C↔B + B

    Energy Technology Data Exchange (ETDEWEB)

    Kipriyanov, Alexey A.; Kipriyanov, Alexander A.; Doktorov, Alexander B. [Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, Novosibirsk 630090, Russia and Novosibirsk State University, Novosibirsk 630090 (Russian Federation)

    2016-04-14

    Specific two-stage reversible reaction A + A↔C↔B + B of the decay of species C reactants by two independent transition channels is considered on the basis of the general theory of multistage reactions of isolated pairs of reactants. It is assumed that at the initial instant of time, the reacting system contains only reactants C. The employed general approach has made it possible to consider, in the general case, the inhomogeneous initial distribution of reactants, and avoid application of model concepts of a reaction system structure (i.e., of the structure of reactants and their molecular mobility). Slowing of multistage reaction kinetics as compared to the kinetics of elementary stages is established and physically interpreted. To test approximations (point approximation) used to develop a universal kinetic law, a widely employed specific model of spherical particles with isotropic reactivity diffusing in solution is applied. With this particular model as an example, ultimate kinetics of chemical conversion of reactants is investigated. The question concerning the depths of chemical transformation at which long-term asymptotes are reached is studied.

  18. The general theory of multistage geminate reactions of isolated pairs of reactants. III. Two-stage reversible dissociation in geminate reaction A + A ↔ C ↔ B + B.

    Science.gov (United States)

    Kipriyanov, Alexey A; Kipriyanov, Alexander A; Doktorov, Alexander B

    2016-04-14

    Specific two-stage reversible reaction A + A ↔ C ↔ B + B of the decay of species C reactants by two independent transition channels is considered on the basis of the general theory of multistage reactions of isolated pairs of reactants. It is assumed that at the initial instant of time, the reacting system contains only reactants C. The employed general approach has made it possible to consider, in the general case, the inhomogeneous initial distribution of reactants, and avoid application of model concepts of a reaction system structure (i.e., of the structure of reactants and their molecular mobility). Slowing of multistage reaction kinetics as compared to the kinetics of elementary stages is established and physically interpreted. To test approximations (point approximation) used to develop a universal kinetic law, a widely employed specific model of spherical particles with isotropic reactivity diffusing in solution is applied. With this particular model as an example, ultimate kinetics of chemical conversion of reactants is investigated. The question concerning the depths of chemical transformation at which long-term asymptotes are reached is studied.

  19. Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory

    Science.gov (United States)

    Fu, Bina; Han, Yong-Chang; Bowman, Joel M.; Angelucci, Luca; Balucani, Nadia; Leonori, Francesca; Casavecchia, Piergiorgio

    2012-01-01

    The O(3P) + C2H4 reaction, of importance in combustion and atmospheric chemistry, stands out as a paradigm reaction involving triplet- and singlet-state potential energy surfaces (PESs) interconnected by intersystem crossing (ISC). This reaction poses challenges for theory and experiments owing to the ruggedness and high dimensionality of these potentials, as well as the long lifetimes of the collision complexes. Primary products from five competing channels (H + CH2CHO, H + CH3CO, H2 + CH2CO, CH3 + HCO, CH2 + CH2O) and branching ratios (BRs) are determined in crossed molecular beam experiments with soft electron-ionization mass-spectrometric detection at a collision energy of 8.4 kcal/mol. As some of the observed products can only be formed via ISC from triplet to singlet PESs, from the product BRs the extent of ISC is inferred. A new full-dimensional PES for the triplet state as well as spin-orbit coupling to the singlet PES are reported, and roughly half a million surface hopping trajectories are run on the coupled singlet-triplet PESs to compare with the experimental BRs and differential cross-sections. Both theory and experiment find almost equal contributions from the two PESs to the reaction, posing the question of how important is it to consider the ISC as one of the nonadiabatic effects for this and similar systems involved in combustion chemistry. Detailed comparisons at the level of angular and translational energy distributions between theory and experiment are presented for the two primary channel products, CH3 + HCO and H + CH2CHO. The agreement between experimental and theoretical functions is excellent, implying that theory has reached the capability of describing complex multichannel nonadiabatic reactions. PMID:22665777

  20. Magnetic isotope effect and theory of atomic orbital hybridization to predict a mechanism of chemical exchange reactions.

    Science.gov (United States)

    Epov, Vladimir N

    2011-08-07

    A novel approach is suggested to investigate the mechanisms of chemical complexation reactions based on the results of Fujii with co-workers; they have experimentally observed that several metals and metalloids demonstrate mass-independent isotope fractionation during the reactions with the DC18C6 crown ether using solvent-solvent extraction. In this manuscript, the isotope fractionation caused by the magnetic isotope effect is used to understand the mechanisms of chemical exchange reactions. Due to the rule that reactions are allowed for certain electron spin states, and forbidden for others, magnetic isotopes show chemical anomalies during these reactions. Mass-independent fractionation is suggested to take place due to the hyperfine interaction of the nuclear spin with the electron spin of the intermediate product. Moreover, the sign of the mass-independent fractionation is found to be dependent on the element and its species, which is also explained by the magnetic isotope effect. For example, highly negative mass-independent isotope fractionation of magnetic isotopes was observed for reactions of DC18C6 with SnCl(2) species and with several Ru(III) chloro-species, and highly positive for reactions of this ether with TeCl(6)(2-), and with several Cd(II) and Pd(II) species. The atomic radius of an element is also a critical parameter for the reaction with crown ether, particularly the element ions with [Kr]4d(n)5s(m) electron shell fits the best with the DC18C6 crown ring. It is demonstrated that the magnetic isotope effect in combination with the theory of orbital hybridization can help to understand the mechanism of complexation reactions. The suggested approach is also applied to explain previously published mass-independent fractionation of Hg isotopes in other types of chemical exchange reactions. This journal is © the Owner Societies 2011

  1. Study of deuterons induced nuclear reactions on light elements (N, Al and Si): Application to containment materials of radioactive wastes; Etude des reactions nucleaires induites par des deuterons sur des elements legers (N, Al, Si): application aux materiaux de confinement des dechets radioactifs

    Energy Technology Data Exchange (ETDEWEB)

    Pellegrino, St

    2004-03-01

    Nuclear reaction analysis is well adapted to the quantification of light element. Profiles of concentration in order to follow elements migration into materials can be undertaken. This technique is used to study the behavior of the future matrices for nuclear waste containment. This technique is isotopic, characterized by a good signal-to-background ratio and a very low detection limit. The probability of a nuclear reaction is linked to a parameter called 'cross section' we have to know in order to carry out quantitative analysis. We have determined excitation curves for nitrogen, aluminium and silicon. These experiments were done with deuterons from 0.5 to 2 MeV. Two methods for the cross section characterization are presented and are in agreement with each other. The second one reduces uncertainty. Data are incorporated in the simulation software SIMNRA. We have compared the results obtained on different samples when we use data in literature or data of the study. We have noticed a great fit improvement with the data of this study. The new cross sections of this work will be integrated in the general data base SIGMABASE. Applications on materials such as Si{sub 3}N{sub 4}, nano-metric powders, WCN and nuclear glass YLaMgSiAlON studied for radioactive waste containment are also presented. (author)

  2. Single determinantal reaction theory as a Schroedinger analog: the time-dependent S-matrix Hartree-Fock method

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.

    1979-01-01

    It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references

  3. Phi-value analysis of a linear, sequential reaction mechanism: theory and application to ion channel gating.

    Science.gov (United States)

    Zhou, Yu; Pearson, John E; Auerbach, Anthony

    2005-12-01

    We derive the analytical form of a rate-equilibrium free-energy relationship (with slope Phi) for a bounded, linear chain of coupled reactions having arbitrary connecting rate constants. The results confirm previous simulation studies showing that Phi-values reflect the position of the perturbed reaction within the chain, with reactions occurring earlier in the sequence producing higher Phi-values than those occurring later in the sequence. The derivation includes an expression for the transmission coefficients of the overall reaction based on the rate constants of an arbitrary, discrete, finite Markov chain. The results indicate that experimental Phi-values can be used to calculate the relative heights of the energy barriers between intermediate states of the chain but provide no information about the energies of the wells along the reaction path. Application of the equations to the case of diliganded acetylcholine receptor channel gating suggests that the transition-state ensemble for this reaction is nearly flat. Although this mechanism accounts for many of the basic features of diliganded and unliganded acetylcholine receptor channel gating, the experimental rate-equilibrium free-energy relationships appear to be more linear than those predicted by the theory.

  4. Nuclear molecules and their deexcitation channels, case of Cr{sup 48} generated by the Mg{sup 24} + Mg{sup 24} resonant reaction; Molecules nucleaires et leurs modes de desexcitation: le cas du {sup 48}Cr et de la reaction resonante {sup 24}Mg + {sup 24}Mg

    Energy Technology Data Exchange (ETDEWEB)

    Salsac, M.D

    2006-12-15

    This work is dedicated to the study of the resonance (E = 45,7 MeV, J{sup {pi}} = 36{sup +}, {gamma} = 170 keV) of the Mg{sup 24} + Mg{sup 24} composite nucleus. The PRISMA fragment spectrometer combined with the CLARA gamma detector have been used to study the deexcitation through inelastic channels of the composite system. It is showed that the resonant flux is mainly observed in the inelastic channels involving the contributions 0{sup +}, 2{sup +} and 4{sup +} of the band based on the fundamental state of Mg{sup 24}. This is in good agreement with the theoretical predictions of the molecular model of Uegaki and Abe. Only 30% of the resonant flux has been observed in the inelastic channels and in the transfer channels. The missing flux has been investigated in the fusion/evaporation deexcitation channels with the GASP gamma multi-detector. A weak resonant effect has been highlighted in some residual nuclei such as Ti{sup 45}, Ca{sup 42} and K{sup 39}. A link between the prolate di-nucleus Ca{sup 48} generated in Mg{sup 24} + Mg{sup 24} reaction and a Cr{sup 48} nucleus that has just undergone a Jacobi transition from oblate to prolate, has been discovered. To explain a part of the missing flux it is suggested that the dipolar giant resonance might feed very deformed nuclei through particle emission.

  5. Kinetic modelling of hydrocracking catalytic reactions by the single events theory; Modelisation cinetique des reactions catalytiques d`hydrocraquage par la theorie des evenements constitutifs

    Energy Technology Data Exchange (ETDEWEB)

    Schweitzer, J.M.

    1998-11-23

    Kinetic modelling of petroleum hydrocracking is particularly difficult given the complexity of the feedstocks. There are two distinct classes of kinetics models: lumped empirical models and detailed molecular models. The productivity of lumped empirical models is generally not very accurate, and the number of kinetic parameters increases rapidly with the number of lumps. A promising new methodology is the use of kinetic modelling based on the single events theory. Due to the molecular approach, a finite and limited number of kinetic parameters can describe the kinetic behaviour of the hydrocracking of heavy feedstock. The parameters are independent of the feedstock. However, the available analytical methods are not able to identify the products on the molecular level. This can be accounted for by means of an posteriori lamping technique, which incorporates the detailed knowledge of the elementary step network. Thus, the lumped kinetic parameters are directly calculated from the fundamental kinetic coefficients and the single event model is reduced to a re-lumped molecular model. Until now, the ability of the method to extrapolate to higher carbon numbers had not been demonstrated. In addition, no study had been published for three phase (gas-liquid-solid) systems and a complex feedstock. The objective of this work is to validate the `single events` method using a paraffinic feedstock. First of all, a series of experiments was conducted on a model compound (hexadecane) in order to estimate the fundamental kinetic parameters for acyclic molecules. To validate the single event approach, these estimated kinetic coefficients were used to simulate hydrocracking of a paraffinic mixture ranging from C11 to C18. The simulation results were then compared to the results obtained from the hydrocracking experiments. The comparison allowed to validate the model for acyclic molecules and to demonstrate that the model is applicable to compounds with higher carbon numbers. (author

  6. Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.

    Science.gov (United States)

    Cheng, Gui-Juan; Zhang, Xinhao; Chung, Lung Wa; Xu, Liping; Wu, Yun-Dong

    2015-02-11

    Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.

  7. 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...

  8. Coupled channel theory of pion--deuteron reaction applied to threshold scattering

    International Nuclear Information System (INIS)

    Mizutani, T.; Koltun, D.S.

    1977-01-01

    Scattering and absorption of pions by a nuclear target are treated together in a coupled channel theory. The theory is developed explicitly for the problem of pion scattering and absorption by a deuteron. The equations are presented in terms of the integral equations of three-body scattering theory. The method is then applied in an approximate from to calculate the contribution of pion absorption to the scattering length for pion--deuteron scattering. The sensitivity of the calculated results to the model assumptions and approximations is investigated

  9. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods

    NARCIS (Netherlands)

    Swart, M.; Sola, M.; Bickelhaupt, F.M.

    2007-01-01

    We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S

  10. A Density Functional Theory Study on the Reaction Mechanism of α-Phellandrene with NO_3

    International Nuclear Information System (INIS)

    Kim, Hahk Joon; Park, Ji Ho

    2015-01-01

    In this study, we investigated the relative energies of the chemical species involved in the reaction of α-phellandrene with NO_3 under ambient nighttime conditions to understand the reaction pathway and identify the final products using quantum chemical calculations. The expected main oxidation products are nitrosocabonyl compounds. Although the formation of an oxirane compound is plausible, the reaction might proceed further to produce an aromatic compound. To fully understand α-phellandrene oxidation by NO_3, further study of the detailed reaction mechanism of the formation of an aromatic compound detected by the experiment is needed. Oxidations by OH radical and O_3 are major loss processes for tropospheric monoterpenes during the day. NO_3 radical, which is rapidly photolyzed by sunlight, is a dominant trophospheric oxidant at night because they react rapidly with monoterpens. Some volatile organic compounds produced by the reaction with atmospheric constituents are responsible for the formation of secondary organic aerosols that serve as cloud condensation nuclei inducing a cloud climate effect in the troposphere

  11. A Density Functional Theory Study on the Reaction Mechanism of Terpinolene with O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hahkjoon [Duksung Women' s University, Seoul (Korea, Republic of)

    2016-02-15

    The energies of chemical species involved in the early stage of the reaction of terpinolene with ozone were calculated to understand the oxidation mechanism of terpinolene with atmospheric O{sub 2} and NO determined experimentally. All the quantum calculations for geometry optimization and frequency calculations in this study were carried out using B3LYP with the 6-31G(d,p) basis (Gaussian 03 software package). In conclusion, quantum chemical calculations were performed to obtain the relative energies and energy barriers for the early stage of the reaction pathways of terpinolene with ozone. The branching ratio for pathways 3 and 4 determined experimentally is in qualitative agreement with the current calculations. The results of these calculations are important for assessing the relative stabilities of the intermediates in the reaction of terpinolene with ozone although detailed RRKM calculations are still needed to fully understand the branching ratios of the final products.

  12. Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

    Science.gov (United States)

    Tiwari, Ambuj; Ensing, Bernd

    2016-12-22

    Outer sphere electron transfer between two ions in aqueous solution is a rare event on the time scale of first principles molecular dynamics simulations. We have used transition path sampling to generate an ensemble of reactive trajectories of the self-exchange reaction between a pair of Ru 2+ and Ru 3+ ions in water. To distinguish between the reactant and product states, we use as an order parameter the position of the maximally localised Wannier center associated with the transferring electron. This allows us to align the trajectories with respect to the moment of barrier crossing and compute statistical averages over the path ensemble. We compare our order parameter with two typical reaction coordinates used in applications of Marcus theory of electron transfer: the vertical gap energy and the solvent electrostatic potential at the ions.

  13. Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons.

    Science.gov (United States)

    Greene, Samuel M; Shan, Xiao; Clary, David C

    2015-12-17

    Quantum mechanical methods for calculating rate constants are often intractable for reactions involving many atoms. Semiclassical transition state theory (SCTST) offers computational advantages over these methods but nonetheless scales exponentially with the number of degrees of freedom (DOFs) of the system. Here we present a method with more favorable scaling, reduced-dimensionality SCTST (RD SCTST), that treats only a subset of DOFs of the system explicitly. We apply it to three H abstraction and exchange reactions for which two-dimensional potential energy surfaces (PESs) have previously been constructed and evaluated using RD quantum scattering calculations. We differentiated these PESs to calculate harmonic frequencies and anharmonic constants, which were then used to calculate cumulative reaction probabilities and rate constants by RD SCTST. This method yielded rate constants in good agreement with quantum scattering results. Notably, it performed well for a heavy-light-heavy reaction, even though it does not explicitly account for corner-cutting effects. Recent extensions to SCTST that improve its treatment of deep tunneling were also evaluated within the reduced-dimensionality framework. The success of RD SCTST in this study suggests its potential applicability to larger systems.

  14. Brownian motion in a field of force and the diffusion theory of chemical reactions. II

    NARCIS (Netherlands)

    Brinkman, H.C.

    1956-01-01

    H. A. Kramers has studied the rate of chemical reactions in view of the Brownian forces caused by a surrounding medium in temperature equilibrium. In a previous paper 3) the author gave a solution of Kramers' diffusion equation in phase space by systematic development. In this paper the general

  15. Simulations. 3D nuclear reactions; Simulations. Reactions nucleaires en 3D

    Energy Technology Data Exchange (ETDEWEB)

    Deleurence, Guillaume

    2012-05-15

    At CEA Saclay, the research programme for the forth generation of nuclear reactors, named 'Astrid' (Advanced Sodium Technological Reactor for Industrial Demonstration) of the Direction of nuclear energy (DEN), uses 2D or 3D movies and a 16 m{sup 2} image wall for the display of simulation results. This digest paper focusses on the technological means used for the simulations: the Curie supercomputer designed by Bull and the images display device. (J.S.)

  16. 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

  17. The 'Pole Nucleaire Bourgogne' for developing the nuclear components industry

    International Nuclear Information System (INIS)

    Kottmann, G.

    2012-01-01

    The 'Pole Nucleaire Bourgogne' (PNB) is a high-technology and heavy industries cluster in Burgundy with an international calling. It aims at innovating, educating and federating in order to place the French nuclear industry in a leading position. PNB gathers 76 small-, and medium-sized enterprises, most of them operating in the metal sector, in design and in the control/measuring sector. The aim of PNB is to make enterprises work and cooperate on specific topics according to their sectors of activities and their skills. PNB has identified 3 domains of strategical innovations: -) ecological manufacturing and durability of heavy components, -) controls for high performance components, and -) maintenance and dismantling techniques in hostile environments. The various industry sectors represented in PNB allows a cross-fertilization between high-tech industries (aeronautics, energy, transportation)

  18. Treatment of effluent at the Saclay Centre d'Etudes Nucleaires (1960); Le traitement des effluents du Centre d'Etudes Nucleaires de Saclay (1960)

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-07-01

    The Centre d'Etudes Nucleaires at Saclay possesses several installations from which liquid radioactive effluent is rejected, and it has thus been found necessary to construct a station for the purification of radioactive liquids and to settle various chemical, analytical and technological problems. This report describes, in the following order: - the disposal possibilities at the Centre d'Etudes Nucleaires, Saclay, - the effluents produced at the centre, - the set-up for collecting effluent, - treatment of the effluent, - results of these treatments. (author) [French] La presence, au Centre d'Etudes Nucleaires de Saclay, de plusieurs installations susceptibles de rejeter des effluents liquides radioactifs a necessite la construction d'une station d'epuration d'eaux radioactives et la mise au point de differents problemes chimiques, analytiques et technologiques. Dans ce rapport, nous exposerons successivement: - les possibilites de rejet du Centre d'Etudes Nucleaires de Saclay, - les effluents du centre, - le dispositif de collecte des effluents, - le traitement de ces effluents, - les resultats de ces traitements. (auteur)

  19. TORUS: Theory of Reactions for Unstable iSotopes Annual Continuation and Progress Report Year-2: March 1, 2011 - February 29, 2012

    Energy Technology Data Exchange (ETDEWEB)

    Arbanas, G; Elster, C; Escher, J; Mukhamedzanov, A; Nunes, F; Thompson, I J

    2012-02-24

    The TORUS collaboration derives its name from the research it focuses on, namely the Theory of Reactions for Unstable iSotopes. It is a Topical Collaboration in Nuclear Theory, and funded by the Nuclear Theory Division of the Office of Nuclear Physics in the Office of Science of the Department of Energy. The funding supports one postdoctoral researcher for the years 1 through 3. The collaboration brings together as Principal Investigators a large fraction of the nuclear reaction theorists currently active within the USA. The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. This multi-institution collaborative effort is directly relevant to three areas of interest: the properties of nuclei far from stability; microscopic studies of nuclear input parameters for astrophysics, and microscopic nuclear reaction theory.

  20. Communication: The Al + CO2 → AlO + CO reaction: Experiment vs. theory

    Science.gov (United States)

    Sun, Zhi; Moore, Kevin B.; Schaefer, Henry F.

    2017-11-01

    Based on their highly sophisticated crossed-beam experimental studies of the Al + CO2 → AlO + CO reaction, Honma and Hirata have directly challenged the results of earlier theoretical studies of this system. We report high level theoretical studies of this system. It is shown that, consistent with Honma-Hirata experimental conclusions, the previous theoretical prediction of a substantial barrier height for this reaction was incorrect. However, for the structures of the possible intermediates, in agreement with the 1992 theoretical study of Sakai, we find striking disagreement with the experimental conclusion that the O-C-O moiety is nearly linear. The energies of the three entrance channel intermediates lie 14.4, 15.2, and 16.4 kcal mol-1 below separated Al + CO2.

  1. Theory of nuclear reactions with participation of slow charged particles in solids

    International Nuclear Information System (INIS)

    Barts, B.I.; Barts, D.B.; Grinenko, A.A.

    1992-01-01

    In the last two years, there has been a sharp increase of interest in various aspects of the interaction of nuclear particles in solids. This is due, above all, to the sensational reports of the possibility that deuteron fusion reactions take place at normal temperatures. At the present time, it is clear that, among the various factors, an important role for the understanding of this remarkable phenomenon is played by crystal fields that significantly change the tail of the Coulomb barrier and, thus, its penetrability. Here, in connection with the problem of the cold fusion of deuterons, an analysis is made of the influence of screening of the deuteron charges by electrons of the crystal on the penetrability of the Coulomb barrier. A study is made of the reaction-enhancement method in the case when the deuterons move in the general crystal potential well near one of the minima of the crystal potential

  2. Self-consistent theory of charged current neutrino-nucleus reactions

    Energy Technology Data Exchange (ETDEWEB)

    Paar, Nils; Marketin, Tomislav; Vretenar, Dario [Physics Department, Faculty of Science, University Zagreb (Croatia); Ring, Peter [Physik-Department, Technischen Universitaet Muenchen, D-85748 Muenchen (Germany)

    2009-07-01

    A novel theoretical framework has been introduced for description of neutrino induced reactions with nuclei. The properties of target nuclei are determined in a self-consistent way using relativistic mean-field framework based on effective Lagrangians with density dependent meson-nucleon vertex functions. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described in the relativistic Hartree-Bogolyubov model, and the relevant transitions to excited nuclear states are calculated in the proton-neutron relativistic quasiparticle random phase approximation. This framework has been employed in studies of charged-current neutrino reactions involving nuclei of relevance for neutrino detectors, r-process nuclei, and neutrino-nucleus cross sections averaged over measured neutrino fluxes and supernova neutrino distributions.

  3. Theory of the (n,p) reaction on /sup 90/Zr

    International Nuclear Information System (INIS)

    Yabe, M.

    1987-01-01

    A theoretical study of the /sup 90/Zr(n,p) reaction is performed at an incident energy of 200 MeV. The forward angle /sup 90/Zr(n,p)= spectra are calculated within a microscopic model using random phase approximation transition densities for the description of the nuclear excited states. The calculated spectra are compared to those published previously by Klein, Love, and Auerbach

  4. Theory of photon and electron induced reactions: Progress report, July 1, 1986-June 30, 1987

    International Nuclear Information System (INIS)

    Onley, D.S.; Wright, L.E.

    1988-07-01

    During the third year of our three-year contract from the Department of Energy, we have made considerable progress or have completed our studies on the following aspects of the general investigation of electron and photon induced reactions; photo- and electro-production of mesons; the radiation tail accompanying elastic electron scattering and pair production; studies involving relativistic shell model; and electrofission coincidence angular distributions. We will report on each of these developments in this paper

  5. Theory of photon and electron induced reactions: Progress report, July 1, 1988--June 30, 1989

    International Nuclear Information System (INIS)

    Onley, D.S.; Wright, L.E.

    1989-03-01

    During the first twenty months of our new grant from the Department of Energy we have made considerable progress or have completed our studies on the following aspects of the general investigation of electron and photon induced reactions: photo- and electro-production of mesons; the radiation tail accompanying elastic electron scattering and pair production; and studies involving the relativistic shell model. We will report on each of these developments in the following sections

  6. Multiple scattering theory and applications for intermediate energy reactions of nuclei

    International Nuclear Information System (INIS)

    Ludeking, L.D.

    1979-01-01

    Interactions of two composite clusters are treated in a multiple scattering framework whereby many-particle operators are decomposed into a systematic and finite series such that there is an ordered sequestering according to particle rank. Thus, an N-body operator is written as the superposition of all distinct groupings of interactions that occur between particle pairs, triplets, quartets, etc., such that all groupings contain at least one particle from each of the composite systems. It is demonstrated how the transition operator, a reaction operator, and an optical potential may be described in this context. The general structure of such decompositions is shown, and the connection to the standard multiple-scattering prescriptions, delineated. The direct reaction amplitude for stripping and pickup is described, and the two potential formula of Gell-Mann and Goldberger is derived. The multiple scattering formalism for direct reactions is constructed in the eikonal approximation. The sensitivity of the transition cross section to the target density and nucleon-nucleon density correlations are examined in this framework. The limitations of the zero-range approximation to the deuteron vertex function are examined by comparison with the finite-range vertex function at a range of energies. 25 figures, 5 tables

  7. Thermal theory of autowave processes in low-temperature solid-phase radiochemical reactions

    International Nuclear Information System (INIS)

    Barelko, V.V.; Barkalov, I.M.; Vaganov, D.A.; Zanin, A.M.; Kiryukhin, D.P.

    1982-01-01

    A new phenomenon in radiation cryochemistry concerning the class of autowave processes was previously discovered. It was observed in halogenation and hydrohalogenation of hydrocarbons and consisted of spontaneous, laminar propagation of a chemical transformation wave based on a frozen mixture of reagents previously irradiated with 60 Co γ-rays. The effect of the positive inverse correlation between the chemical conversion and brittle fracture of a solid sample of reagents is the phenomenological basis of the phenomenon; formation of fractures triggers a reactive process which takes place on their active surface (or in the layer adjacent to it), and the chemical reaction, in turn, stimulates the subsequent development of the process of decomposition. As a result, a single brittle fracture and chemical conversion wave which moves along the solid sample arises. Different mechanisms of generation of fracture surfaces under the effect of the reaction are possible. A difference in the densities of the initial reagents and the products of the reaction could be one of the causes of brittle fracture, and the thermal stresses induced by the exothermicity of the chemical processes could be another cause. The present work concerns the analysis of the features of the wave process which occurs based on the second, thermal mechanism. The analysis was conducted within the framework of a phenomenological approach which does not require specific definition of the nature of the chemical activation of the system during its brittle fracture

  8. Factors Controlling the Redox Activity of Oxygen in Perovskites: From Theory to Application for Catalytic Reactions

    Directory of Open Access Journals (Sweden)

    Chunzhen Yang

    2017-05-01

    Full Text Available Triggering the redox reaction of oxygens has become essential for the development of (electro catalytic properties of transition metal oxides, especially for perovskite materials that have been envisaged for a variety of applications such as the oxygen evolution or reduction reactions (OER and ORR, respectively, CO or hydrocarbons oxidation, NO reduction and others. While the formation of ligand hole for perovskites is well-known for solid state physicists and/or chemists and has been widely studied for the understanding of important electronic properties such as superconductivity, insulator-metal transitions, magnetoresistance, ferroelectrics, redox properties etc., oxygen electrocatalysis in aqueous media at low temperature barely scratches the surface of the concept of oxygen ions oxidation. In this review, we briefly explain the electronic structure of perovskite materials and go through a few important parameters such as the ionization potential, Madelung potential, and charge transfer energy that govern the oxidation of oxygen ions. We then describe the surface reactivity that can be induced by the redox activity of the oxygen network and the formation of highly reactive surface oxygen species before describing their participation in catalytic reactions and providing mechanistic insights and strategies for designing new (electro catalysts. Finally, we give a brief overview of the different techniques that can be employed to detect the formation of such transient oxygen species.

  9. Predictor - Predictive Reaction Design via Informatics, Computation and Theories of Reactivity

    Science.gov (United States)

    2017-10-10

    Informatics, Computation and Theories of Reactivity Report Term: 0-Other Email : djtantillo@ucdavis.edu Distribution Statement: 1-Approved for public...Principal: Y Name: Dean J. Tantillo Email : djtantillo@ucdavis.edu RPPR Final Report as of 24-Nov-2017 Honors and Awards: Nothing to Report Protocol...meaningful queries is finding a balance between the amount of details in the metadata and computed results stored in the database vs. writing data

  10. Nuclear data covariances and sensitivity analysis, validation of a methodology based on the perturbation theory; application to an innovative concept: the molten thorium salt fueled reactor; Analyses de sensibilite et d'incertitude de donnees nucleaires. Contribution a la validation d'une methodologie utilisant la theorie des perturbations; application a un concept innovant: reacteur a sels fondus thorium a spectre epithermique

    Energy Technology Data Exchange (ETDEWEB)

    Bidaud, A

    2005-10-15

    Neutron transport simulation of nuclear reactors is based on the knowledge of the neutron-nucleus interaction (cross-sections, fission neutron yields and spectra...) for the dozens of nuclei present in the core over a very large energy range (fractions of eV to several MeV). To obtain the goal of the sustainable development of nuclear power, future reactors must have new and more strict constraints to their design: optimization of ore materials will necessitate breeding (generation of fissile material from fertile material), and waste management will require transmutation. Innovative reactors that could achieve such objectives - generation IV or ADS (accelerator driven system) - are loaded with new fuels (thorium, heavy actinides) and function with neutron spectra for which nuclear data do not benefit from 50 years of industrial experience, and thus present particular challenges. After validation on an experimental reactor using an international benchmark, we take classical reactor physics tools along with available nuclear data uncertainties to calculate the sensitivities and uncertainties of the criticality and temperature coefficient of a thorium molten salt reactor. In addition, a study based on the important reaction rates for the calculation of cycle's equilibrium allows us to estimate the efficiency of different reprocessing strategies and the contribution of these reaction rates on the uncertainty of the breeding and then on the uncertainty of the size of the reprocessing plant. Finally, we use this work to propose an improvement of the high priority experimental request list. (author)

  11. Nanoscopic analysis using Maruhn-Greiner theory by energy based variables in lattice for low energy nuclear reactions (LENRs)

    International Nuclear Information System (INIS)

    Cho, Hyo Sung; WooTae Ho

    2016-01-01

    Maruhn-Greiner theory is investigated for the low energy nuclear reactions (LENRs) in the aspect of the energy productions. Conventional nuclear reactions could give the hints in another kind of the nuclear theoretical utilizations. The results of simulations show the ranges of the configurations for H-ion to Pd with 10; 000 ions as 10 and 180 keV. The most probable ranges are 30 and 600 nanometers respectively. In the simulation result of broad energy regions, the cutoff energy, 350 keV , is very significant in analyzing the LENR, because the range usually depends on the entering particle, target particle, and energy of the entering particle. Therefore, the 350 keV shows there is priority for hydrogen interaction from the energy. In the analysis, the water (H_2O) has the better possibility in LENR after the 350 keV . Following the simulation for searching LENRs, the possible conditions that include the energy based variables of atomic ranges, Debye length, and reaction time has been investigated for the designed energy productions

  12. Screening of catalytic oxygen reduction reaction activity of metal-doped graphene by density functional theory

    International Nuclear Information System (INIS)

    Chen, Xin; Chen, Shuangjing; Wang, Jinyu

    2016-01-01

    Highlights: • The screened M-G structures are very thermodynamically stable, and the stability is even higher than that of the corresponding bulk metal surfaces. • The binding energies of ORR intermediates suggest that they are not linear dependence, which are different form the cases found on some metal-based catalysts. • The Au-, Co-, and Ag-G structures could be used as the ORR catalysts. - Abstract: Graphene doping is a promising direction for developing effective oxygen reduction reaction (ORR) catalysts. In this paper, we computationally investigated the ORR performance of 10 kinds of metal-doped graphene (M-G) catalysts, namely, Al-, Si-, Mn-, Fe-, Co-, Ni-, Pd-, Ag-, Pt-, and Au-G. The results shown that the binding energies of the metal atoms incorporated into the graphene vacancy are higher than their bulk cohesive energies, indicating the formed M-G catalysts are even more stable than the corresponding bulk metal surfaces, and thus avoid the metals dissolution in the reaction environment. We demonstrated that the linear relation among the binding energies of the ORR intermediates that found on metal-based materials does not hold for the M-G catalysts, therefore a single binding energy of intermediate alone is not sufficient to evaluate the ORR activity of an arbitrary catalyst. By analysis of the detailed ORR processes, we predicted that the Au-, Co-, and Ag-G materials can be used as the ORR catalysts.

  13. Stationary patterns in star networks of bistable units: Theory and application to chemical reactions.

    Science.gov (United States)

    Kouvaris, Nikos E; Sebek, Michael; Iribarne, Albert; Díaz-Guilera, Albert; Kiss, István Z

    2017-04-01

    We present theoretical and experimental studies on pattern formation with bistable dynamical units coupled in a star network configuration. By applying a localized perturbation to the central or the peripheral elements, we demonstrate the subsequent spreading, pinning, or retraction of the activations; such analysis enables the characterization of the formation of stationary patterns of localized activity. The results are interpreted with a theoretical analysis of a simplified bistable reaction-diffusion model. Weak coupling results in trivial pinned states where the activation cannot propagate. At strong coupling, a uniform state is expected with active or inactive elements at small or large degree networks, respectively. A nontrivial stationary spatial pattern, corresponding to an activation pinning, is predicted to occur at an intermediate number of peripheral elements and at intermediate coupling strengths, where the central activation of the network is pinned, but the peripheral activation propagates toward the center. The results are confirmed in experiments with star networks of bistable electrochemical reactions. The experiments confirm the existence of the stationary spatial patterns and the dependence of coupling strength on the number of peripheral elements for transitions between pinned and retreating or spreading fronts in forced network configurations (where the central or periphery elements are forced to maintain their states).

  14. Extending the Kawai-Kerman-McVoy Statistical Theory of Nuclear Reactions to Intermediate Structure via Doorways

    International Nuclear Information System (INIS)

    Arbanas, Goran; Bertulani, C.A.; Dean, D.J.; Kerman, A.K.; Roche, K.J.

    2011-01-01

    Kawai, Kerman, and McVoy have shown that a statistical treatment of many open channels that are coupled by direct reactions leads to modifications of the Hauser- Feshbach expression for energy-averaged cross section (Ann. of Phys. 75 (1973) 156). The energy averaging interval for this cross section is on the order of the width of single particle resonances, 1MeV, revealing only a gross structure in the cross section. When the energy-averaging interval is decreased down to a width of a doorway state 0.1 MeV, a so-called intermediate structure may be observed in cross sections. We extend the Kawai-Kerman-McVoy theory into the intermediate structure by leveraging a theory of doorway states developed by Feshbach, Kerman, and Lemmer (Ann. of Phys. 42 (1967) 230). As a byproduct of the extension, an alternative derivation of the central result of the Kawai-Kerman-McVoy theory is suggested. We quantify the effect of the approximations used in derivation by performing numerical computations for a large set of compound nuclear states.

  15. RECOMMENDATIONS FOR INTERVIEWERS CONDUCTING SOCIOLOGICAL SURVEYS: THE USE OF THE PSYCHOTYPES THEORY AND ANALYSIS OF RESPONDENTS’ NONVERBAL REACTIONS

    Directory of Open Access Journals (Sweden)

    Ж В Пузанова

    2018-12-01

    Full Text Available The quality of sociological data is the problem that cannot lose relevance in the works of methodologists and practicing sociologists for decades. Procedures and techniques for the improvement of the quality of information for all type of survey methods are developing. The purpose of the article is to inform the interviewers conducting semi-structured or unstructured interviews of the recommendations developed on the basis of the theory of psychotypes (by V.V. Ponomarenko. This technology will allow to improve the quality of sociological data. Identification of the psychotype of the respondent and his emotional reactions to different sensitive topics during the interview are the basis of this technology. Emotional reactions can be traced by nonverbal cues (facial expressions, gestures and poses and interpreted by the technology of the analysis of nonverbal reactions developed and approved earlier. During the multi-stage experiment, the reactions significant in the course of interview were traced and analyzed - irritation, surprise, sadness, contempt, joy, fear, disgust, stress/discomfort, doubt/indecision, manifestations of mental processes. At the first phase, representatives of ‘ideal types’ of each psychotype were selected by an abridged psychological test and external diagnostics based on sensitive topics. As a result, the recommendations for a semi-structured interview were formulated. To use this technique, it is necessary to test an interviewee before the interview by the abridged psychological technique (in case there are doubts after the visual diagnostics. According to the psychotype the interviewer pays attention to the sensitive topics of the in-terview, and during the interview can reformulate the open-ended questions to reduce the sensitivity of significant topics for each respondent.

  16. Quantum mechanical reactive scattering theory for simple chemical reactions: Recent developments in methodology and applications

    International Nuclear Information System (INIS)

    Miller, W.H.

    1989-08-01

    It has recently been discovered that the S-matrix version of the Kohn variational principle is free of the ''Kohn anomalies'' that have plagued other versions and prevented its general use. This has made a major contribution to heavy particle reactive (and also to electron-atom/molecule) scattering which involve non-local (i.e., exchange) interactions that prevent solution of the coupled channel equations by propagation methods. This paper reviews the methodology briefly and presents a sample of integral and differential cross sections that have been obtained for the H + H 2 → H 2 +H and D + H 2 → HD + H reactions in the high energy region (up to 1.2 eV translational energy) relevant to resonance structures reported in recent experiments. 35 refs., 11 figs

  17. Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.

    Science.gov (United States)

    Wu, Wenjie; Wu, Zemin; Rong, Chunying; Lu, Tian; Huang, Ying; Liu, Shubin

    2015-07-23

    The electrophilic aromatic substitution for nitration, halogenation, sulfonation, and acylation is a vastly important category of chemical transformation. Its reactivity and regioselectivity is predominantly determined by nucleophilicity of carbon atoms on the aromatic ring, which in return is immensely influenced by the group that is attached to the aromatic ring a priori. In this work, taking advantage of recent developments in quantifying nucleophilicity (electrophilicity) with descriptors from the information-theoretic approach in density functional reactivity theory, we examine the reactivity properties of this reaction system from three perspectives. These include scaling patterns of information-theoretic quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy and information gain at both molecular and atomic levels, quantitative predictions of the barrier height with both Hirshfeld charge and information gain, and energetic decomposition analyses of the barrier height for the reactions. To that end, we focused in this work on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase. We also considered 19 substituting groups, 9 of which are ortho/para directing and the other 9 meta directing, besides the case of R = -H. Similar scaling patterns for these information-theoretic quantities found for stable species elsewhere were disclosed for these reactions systems. We also unveiled novel scaling patterns for information gain at the atomic level. The barrier height of the reactions can reliably be predicted by using both the Hirshfeld charge and information gain at the regioselective carbon atom. The energy decomposition analysis ensued yields an unambiguous picture about the origin of the barrier height, where we showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and

  18. Theory of potentiostatic current transients for coupled catalytic reaction at random corrugated fractal electrode

    International Nuclear Information System (INIS)

    Jha, Shailendra K.; Kant, Rama

    2010-01-01

    We developed a mathematical model for the first order homogeneous catalytic chemical reaction coupled with an electron transfer (EC') on a rough working electrode. Results are obtained for the various roughness models of electrode corrugations, viz., (i) roughness as an exact periodic function, (ii) roughness as a random function with known statistical properties, and (iii) roughness as a random function with statistical self-affine fractality over a finite range of length scales. Method of Green's function is used in the formulation to obtain second-order perturbation (in roughness profile) expressions for the concentration, the local current density and the current transients. A general operator structure between these quantities and arbitrary roughness profile is emphasized. The statistically averaged (randomly rough) electrode response is obtained by an ensemble averaging over all possible surface configurations. An elegant mathematical formula between the average electrochemical current transient and surface structure factor or power-spectrum of roughness is obtained. This formula is used to obtain an explicit equation for the current on an approximately self-affine (or realistic) fractal electrode with a limited range of length scales of irregularities. This description of realistic fractal is obtained by cutoff power law power-spectrum of roughness. The realistic fractal power-spectrum consists of four physical characteristics, viz., the fractal dimension (D H ), lower (l) and upper (L) cutoff length scales of fractality and a proportionality factor (μ), which is related to the topothesy or strength of fractality. Numerical calculations are performed on final results to understand the effect of catalytic reaction and fractal morphological characteristics on potentiostatic current transients.

  19. Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

    Directory of Open Access Journals (Sweden)

    L. Montagnier

    2017-05-01

    Full Text Available We discuss the role of water bridging the DNA-enzyme interaction by resorting to recent results showing that London dispersion forces between delocalized electrons of base pairs of DNA are responsible for the formation of dipole modes that can be recognized by Taq polymerase. We describe the dynamic origin of the high efficiency and precise targeting of Taq activity in PCR. The spatiotemporal distribution of interaction couplings, frequencies, amplitudes, and phase modulations comprise a pattern of fields which constitutes the electromagnetic image of DNA in the surrounding water, which is what the polymerase enzyme actually recognizes in the DNA water environment. The experimental realization of PCR amplification, achieved through replacement of the DNA template by the treatment of pure water with electromagnetic signals recorded from viral and bacterial DNA solutions, is found consistent with the gauge theory paradigm of quantum fields.

  20. Investigating dislocation motion through a field of solutes with atomistic simulations and reaction rate theory

    International Nuclear Information System (INIS)

    Saroukhani, S.; Warner, D.H.

    2017-01-01

    The rate of thermally activated dislocation motion across a field of solutes is studied using traditional and modern atomistically informed rate theories. First, the accuracy of popular variants of the Harmonic Transition State Theory, as the most common approach, is examined by comparing predictions to direct MD simulations. It is shown that HTST predictions are grossly inaccurate due to the anharmonic effect of thermal softening. Next, the utility of the Transition Interface Sampling was examined as the method was recently shown to be effective for predicting the rate of dislocation-precipitate interactions. For dislocation-solute interactions studied here, TIS is found to be accurate only when the dislocation overcomes multiple obstacles at a time, i.e. jerky motion, and it is inaccurate in the unpinning regime where the energy barrier is of diffusive nature. It is then shown that the Partial Path TIS method - designed for diffusive barriers - provides accurate predictions in the unpinning regime. The two methods are then used to study the temperature and load dependence of the rate. It is shown that Meyer-Neldel (MN) rule prediction of the entropy barrier is not as accurate as it is in the case of dislocation-precipitate interactions. In response, an alternative model is proposed that provides an accurate prediction of the entropy barrier. This model can be combined with TST to offer an attractively simple rate prediction approach. Lastly, (PP)TIS is used to predict the Strain Rate Sensitivity (SRS) factor at experimental strain rates and the predictions are compared to experimental values.

  1. The multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism

    Science.gov (United States)

    Bartlett, Marcus A.; Liang, Tao; Pu, Liang; Schaefer, Henry F.; Allen, Wesley D.

    2018-03-01

    The n-propyl + O2 reaction is an important model of chain branching reactions in larger combustion systems. In this work, focal point analyses (FPAs) extrapolating to the ab initio limit were performed on the n-propyl + O2 system based on explicit quantum chemical computations with electron correlation treatments through coupled cluster single, double, triple, and perturbative quadruple excitations [CCSDT(Q)] and basis sets up to cc-pV5Z. All reaction species and transition states were fully optimized at the rigorous CCSD(T)/cc-pVTZ level of theory, revealing some substantial differences in comparison to the density functional theory geometries existing in the literature. A mixed Hessian methodology was implemented and benchmarked that essentially makes the computations of CCSD(T)/cc-pVTZ vibrational frequencies feasible and thus provides critical improvements to zero-point vibrational energies for the n-propyl + O2 system. Two key stationary points, n-propylperoxy radical (MIN1) and its concerted elimination transition state (TS1), were located 32.7 kcal mol-1 and 2.4 kcal mol-1 below the reactants, respectively. Two competitive β-hydrogen transfer transition states (TS2 and TS2') were found separated by only 0.16 kcal mol-1, a fact unrecognized in the current combustion literature. Incorporating TS2' in master equation (ME) kinetic models might reduce the large discrepancy of 2.5 kcal mol-1 between FPA and ME barrier heights for TS2. TS2 exhibits an anomalously large diagonal Born-Oppenheimer correction (ΔDBOC = 1.71 kcal mol-1), which is indicative of a nearby surface crossing and possible nonadiabatic reaction dynamics. The first systematic conformational search of three hydroperoxypropyl (QOOH) intermediates was completed, uncovering a total of 32 rotamers lying within 1.6 kcal mol-1 of their respective lowest-energy minima. Our definitive energetics for stationary points on the n-propyl + O2 potential energy surface provide key benchmarks for future studies

  2. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-01

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  3. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-21

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  4. Is it possible to recycle nuclear wastes? Costs, risks and stakes of the plutonium industry; Peut-on recycler les dechets nucleaires? Couts, risques et enjeux de l'industrie du plutonium

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2009-07-01

    This document, published by the French association 'Sortir du nucleaire' (Get out of nuclear), gives some information on the chain reaction from uranium to plutonium, the difference between reprocessing (which does not reduce waste volumes but multiply waste types) and recycling, the high risks associated with plutonium transport, La Hague as the most dangerous nuclear site in France, reprocessing as the alibi for the French nuclear industry, Areva as an expert in propaganda, reprocessing as an absurd world strategy, plutonium as a fuel for proliferation, the myth of unlimited energy with the breeder reactors, and so on

  5. Stakeholder reactions toward iodine biofortified foods. An application of protection motivation theory.

    Science.gov (United States)

    De Steur, Hans; Mogendi, Joseph Birundu; Wesana, Joshua; Makokha, Anselimo; Gellynck, Xavier

    2015-09-01

    To use Protection Motivation Theory (PMT) to evaluate stakeholders' intention to adopt iodine biofortified foods as an alternative means to improve children's iodine status and overall school performance. A survey was administered with 360 parents of primary school children and 40 school heads. Protection motivation is measured through matching the cognitive processes they use to evaluate iodine deficiency (threat appraisal), as well as iodine biofortified foods to reduce the threat (coping appraisal). Data were analyzed through Robust (Cluster) regression analysis. Gender had a significant effect on coping appraisal for school heads, while age, education, occupation, income, household size and knowledge were significant predictors of threat, coping appraisal and/or protection motivation intention among parents. Nevertheless, in the overall protection motivation model, only two coping factors, namely self-efficacy (parents) and response cost (school heads), influenced the intention to adopt iodine biofortified foods. School feeding programs incorporating iodine biofortification should strive to increase not only consumer knowledge about iodine but also its association to apparent deficiency disorders, boost self-efficacy and ensure that the costs incurred are not perceived as barriers of adoption. The insignificant threat appraisal effects lend support for targeting future communication on biofortification upon the strategies itself, rather than on the targeted micronutrient deficiency. PMT, and coping factors in particular, seem to be valuable in assessing intentions to adopt healthy foods. Nevertheless, research is needed to improve the impacts of threat appraisal factors. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. The Conjugate Addition- Elimination Reaction of Morita-Baylis-Hillman C- Adducts: A Density Functional Theory Study

    KAUST Repository

    Tan, Davin

    2011-12-01

    The Morita-Baylis-Hillman (MBH) reaction is a very versatile synthetic protocol to synthesize various useful compounds containing several functional groups. MBH acetates and carbonates are highly valued compounds as they have good potential to be precursors for organic synthesis reactions due to their ease of modification and synthesis. This thesis utilizes Density Functional Theory (DFT) calculations to understand the mechanism and selectivity of an unexpected tandem conjugate addition-elimination (CA-E) reaction of allylic alkylated Morita-Baylis-Hillman C- adducts. This synthetic protocol was developed by Prof. Zhi-Yong Jiang and co-workers from Henan University, China. The reaction required the use of sub-stoichiometric amounts of an organic or inorganic Brøndst base as a catalyst and was achieved with excellent yields (96%) in neat conditions. TBD gave the highest yield amongst the organocatalysts and Cs2CO3 gave the highest yield amongst all screened bases. A possible mechanistic pathway was proposed and three different energy profiles were modeled using 1,5,7-triaza-bicyclo-[4.4.0]-dec-5-ene (TBD), Cs2CO3 and CO32- as catalysts. All three models were able to explain the experimental observations, revealing both kinetic and thermodynamic factors influencing the selectivity of the CA-E reaction. CO32- model gave the most promising result, revealing a significant energy difference of 17.9 kcal/mol between the transition states of the two differing pathways and an energy difference of 20.9 kcal/mol between the two possible products. Although TBD modeling did not show significant difference in the transition states of the differing pathways, it revealed an unexpected secondary non-covalent electrostatic interaction, involving the electron deficient C atom of the triaza CN3 moiety of the TBD catalyst and the O atom of a neighboring NO2- group in the intermediate. Subsequent modeling using a similar substrate proved the possibility of this non

  7. A cellular automata model for traffic flow based on kinetics theory, vehicles capabilities and driver reactions

    Science.gov (United States)

    Guzmán, H. A.; Lárraga, M. E.; Alvarez-Icaza, L.; Carvajal, J.

    2018-02-01

    In this paper, a reliable cellular automata model oriented to faithfully reproduce deceleration and acceleration according to realistic reactions of drivers, when vehicles with different deceleration capabilities are considered is presented. The model focuses on describing complex traffic phenomena by coding in its rules the basic mechanisms of drivers behavior, vehicles capabilities and kinetics, while preserving simplicity. In particular, vehiclés kinetics is based on uniform accelerated motion, rather than in impulsive accelerated motion as in most existing CA models. Thus, the proposed model calculates in an analytic way three safe preserving distances to determine the best action a follower vehicle can take under a worst case scenario. Besides, the prediction analysis guarantees that under the proper assumptions, collision between vehicles may not happen at any future time. Simulations results indicate that all interactions of heterogeneous vehicles (i.e., car-truck, truck-car, car-car and truck-truck) are properly reproduced by the model. In addition, the model overcomes one of the major limitations of CA models for traffic modeling: the inability to perform smooth approach to slower or stopped vehicles. Moreover, the model is also capable of reproducing most empirical findings including the backward speed of the downstream front of the traffic jam, and different congested traffic patterns induced by a system with open boundary conditions with an on-ramp. Like most CA models, integer values are used to make the model run faster, which makes the proposed model suitable for real time traffic simulation of large networks.

  8. Factoring out nondecision time in choice reaction time data: Theory and implications.

    Science.gov (United States)

    Verdonck, Stijn; Tuerlinckx, Francis

    2016-03-01

    Choice reaction time (RT) experiments are an invaluable tool in psychology and neuroscience. A common assumption is that the total choice response time is the sum of a decision and a nondecision part (time spent on perceptual and motor processes). While the decision part is typically modeled very carefully (commonly with diffusion models), a simple and ad hoc distribution (mostly uniform) is assumed for the nondecision component. Nevertheless, it has been shown that the misspecification of the nondecision time can severely distort the decision model parameter estimates. In this article, we propose an alternative approach to the estimation of choice RT models that elegantly bypasses the specification of the nondecision time distribution by means of an unconventional convolution of data and decision model distributions (hence called the D*M approach). Once the decision model parameters have been estimated, it is possible to compute a nonparametric estimate of the nondecision time distribution. The technique is tested on simulated data, and is shown to systematically remove traditional estimation bias related to misspecified nondecision time, even for a relatively small number of observations. The shape of the actual underlying nondecision time distribution can also be recovered. Next, the D*M approach is applied to a selection of existing diffusion model application articles. For all of these studies, substantial quantitative differences with the original analyses are found. For one study, these differences radically alter its final conclusions, underlining the importance of our approach. Additionally, we find that strongly right skewed nondecision time distributions are not at all uncommon. (c) 2016 APA, all rights reserved).

  9. Teaching chemical reactions in the laboratory: linking theory and practice in teacher’s education and didactic action

    Directory of Open Access Journals (Sweden)

    Cleonice Puggian

    2013-03-01

    Full Text Available This paper presents the results of an investigation about chemistry teaching laboratory, describing the potential of a methodology that combines theoretical and hands on activities about chemical reactions. This proposal explores the curriculum content of high school chemistry, highlighting the teaching of chemical reactions, seeking the establishment of inter-relationships between the theoretical and practical knowledge inherent in the processes of school knowledge in Chemistry, challenging teachers to think about experimental activities not as an isolated moment in their class, but as an integral part of it. The methodology was qualitative in nature, adopting semi-structured interviews as instruments for data collection. The research was conducted with eight teachers of chemistry and seventy students from the second grade of high school from a technical school in Rio de Janeiro state. The results of this study indicate that this approach appears as an alternative to conducting laboratory experimental activities, contributing to a more formative and informative, less technical and fragmented teaching of chemistry in Basic Education. The research also shows that this approach supports teachers on their reflection of teaching practices, as well as on the planning and execution of experimental activities. We conclude that pedagogical proposals that articulate theory and practice are more effective in promoting the learning of high school students.

  10. Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.

    Science.gov (United States)

    Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan

    2013-08-22

    Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.

  11. Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2.

    Science.gov (United States)

    Ramírez-Anguita, Juan M; González-Lafont, Àngels; Lluch, José M

    2011-07-30

    The chemical tropospheric dimethyl sulfide (DMS, CH3SCH3) degradation involves several steps highly dependent on the environmental conditions. So, intensive efforts have been devoted during the last years to enhance the understanding of the DMS oxidation mechanism under different conditions. The reaction of DMS with OH is considered to be the most relevant process that initiates the whole oxidation process. The experimental observations have been explained by a two-channel mechanism consisting of a H-abstraction process leading to CH3S(O)CH3 and HO2 and an addition reaction leading to the DMS·OH adduct. In the presence of O2, the DMS·OH adduct is competitively scavenged increasing the contribution of the addition channel to the overall DMS oxidation. Recent experimental measurements have determined from a global fit that the rate constant of this scavenging process is independent of pressure and temperature but this rate constant cannot be directly measured. In this article, a variational transition-state theory calculation of the low- and high-pressure rate constants for the reaction between DMS·OH and O2 has been carried out as a function of temperature. Our proposal is that the slight temperature dependence of the scavenging rate constant can only be explained if the H-abstraction bottleneck is preceded by a dynamical bottleneck corresponding to the association process between the DMS·OH adduct and the O2 molecule. The agreement between the low-pressure and high-pressure rate constants confirms the experimental observations. Copyright © 2011 Wiley Periodicals, Inc.

  12. Nuclear reactions

    International Nuclear Information System (INIS)

    Lane, A.M.

    1980-01-01

    In reviewing work at Harwell over the past 25 years on nuclear reactions it is stated that a balance has to be struck in both experiment and theory between work on cross-sections of direct practical relevance to reactors and on those relevant to an overall understanding of reaction processes. The compound nucleus and direct process reactions are described. Having listed the contributions from AERE, Harwell to developments in nuclear reaction research in the period, work on the optical model, neutron capture theory, reactions at doorway states with fine structure, and sum-rules for spectroscopic factors are considered in more detail. (UK)

  13. Reaction mechanism of ethylene glycol decomposition on Pt model catalysts: A density functional theory study

    International Nuclear Information System (INIS)

    Lv, Cun-Qin; Yang, Bo; Pang, Xian-Yong; Wang, Gui-Chang

    2016-01-01

    Highlights: • DFT calculations were performed to study the ethylene glycol decomposition on Pt. • The final products are CO and H_2 on Pt(111), (100) and (211). • Ethylene glycol decomposition on Pt(111) undergoes via initial O−H bond scission and followed by C−H bond cleavage. • Ethylene glycol decomposition proceeds via initial O−H bond scission and followed by O−H bond cleavage on Pt(100)/(211). - Abstract: Understanding and controlling bond beak sequence is important in catalytic processes. The DFT-GGA method combined with slab model was performed to study the ethylene glycol decomposition on various Pt model catalysts such as close-packed Pt(111), stepped Pt(211) and a more open one, Pt(100). Calculation results show that the adsorption energies of ethylene glycol and other decomposition species depend on the coordination number of surface atom, that is, low coordination number correspond to high adsorption energy. Moreover, it was found that final products of ethylene glycol decomposition are CO and H_2 on all model catalysts, but the reaction mechanism varies: On Pt(111), the first step is O−H bond scission, followed by C−H bond cleavage, namely C_2H_6O_2 → HOCH_2CH_2O + H → HOCH_2CHO + 2H→ HOCH_2CO +3H → OCH_2CO + 4H → OCHCO + 5H → CO + HCO + 5H → 2CO + 6H→ 2CO + 3H_2; On Pt(211) and Pt(100), however, it is a second O−H bond cleavage that follows the initial O−H bond scission, that is, C_2H_6O_2 → HOCH_2CH_2O + H → OCH_2CH_2O + 2H → OCHCH_2O + 3H → OCHCHO + 4H → 2HCO + 4H → 2CO + 6H → 2CO + 3H_2  on Pt(211), and C_2H_6O_2 →HOCH_2CH_2O+ H → OCH_2CH_2O + 2H→OCHCH_2O+3H→OCCH_2O+4H→CO+H_2CO+4H→CO+HCO+5H→2CO+6H→2CO+3H_2 on Pt(100) For the catalytic order of ethylene glycol to form H_2, it may be determined based on the rate-controlling step, and it is Pt(111) > Pt(211) > Pt(100).

  14. Chemical kinetics and reaction mechanism

    International Nuclear Information System (INIS)

    Jung, Ou Sik; Park, Youn Yeol

    1996-12-01

    This book is about chemical kinetics and reaction mechanism. It consists of eleven chapters, which deal with reaction and reaction speed on reaction mechanism, simple reaction by rate expression, reversible reaction and simultaneous reaction, successive reaction, complicated reaction mechanism, assumption for reaction mechanism, transition state theory, successive reaction and oscillating reaction, reaction by solution, research method high except kinetics on reaction mechanism, high reaction of kinetics like pulsed radiolysis.

  15. Nuclear explosion and internal contamination; Explosion nucleaire et contamination interne

    Energy Technology Data Exchange (ETDEWEB)

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

    1956-07-01

    By the study of the conditions of internal contamination due to the radioactive mixture produced by a nuclear explosion, the parts played by the relative weights of the different elements and the mode of expression of the doses are considered. Only the knowledge of the weight composition of the contamination mixture and of its evolution as a function of time can provide the required basis for the study of its metabolism in the organism. The curves which give the composition of the fission product mixture - in number of nuclei - - as a function of time - have been established. These curves are applied to some practical examples, particularly relative to the nature of contamination, radiotoxicity of some elements and assessment of hazards. (author) [French] Etudiant les modalites de la contamination interne par les elements radioactifs apparus lors d'une explosion nucleaire, le role de la 'masse' et le mode d'expression des doses sont envisages. La connaissance de la composition en 'masse' du melange contaminant et de son evolution en fonction du temps peut seule apporter les bases necessaires a l'etude de son comportement dans l'organisme. Les courbes donnant la composition du melange de produits de fission - en nombre de noyaux - - en fonction du temps - ont ete etablies. Quelques applications pratiques, relatives en particulier a la nature de la contamination, a la radiotoxicite de certains elements et a l'evaluation de risque, sont envisagees a titre d'exemple. (auteur)

  16. Nuclear study of Melusine; Etude nucleaire de Melusine

    Energy Technology Data Exchange (ETDEWEB)

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

    1959-07-01

    In this report are reviewed - with respect to starting of experiments - the main nuclear characteristics of a 20 per cent enriched uranium lattice, with light water as moderator and reflector. The reactor is to operate at 1 MW. 1) Study of various critical masses. 2) Control. Effectiveness of cadmium. Control rods and of a stainless steel regulating rod. 3) Study of the effect on reactivity of disturbances in the core center. 4) Study of xenon and samarium poisoning. 5) Temperature factor. 6) Heat exchanges in a fuel element. (author) [French] On etudie, dans ce rapport, les principales proprietes nucleaires d'un reseau a uranium enrichi (20 pour cent), dont le moderateur et le reflecteur sont l'eau legere en vue des experiences de demarrage. Ce reacteur devra fonctionner a 1 MW. 1) Etude de diverses masses critiques. 2) Controle. Efficacite des barres de controle en cadmium et d'une barre de reglage en acier inoxydable. 3) Etude de l'effet sur la reactivite de perturbation au centre du coeur. 4) Etude de l'empoisonnement xenon et samarium. 5) Coefficient de temperature. 6) Echanges thermiques dans un element. (auteur)

  17. A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

    Science.gov (United States)

    Suzuki, Yuichi; Nagaoka, Masataka

    2017-05-28

    Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

  18. Modelling of simultaneous mass and heat transfer with chemical reaction using the Maxwell-Stefan theory II. Non-isothermal study

    NARCIS (Netherlands)

    Frank, M.J.W.; Kuipers, J.A.M.; Krishna, R.; van Swaaij, W.P.M.

    1995-01-01

    In Part I a general applicable model has been developed which calculates mass and heat transfer fluxes through a vapour/gas-liquid interface in case a reversible chemical reaction with associated heat effect takes place in the liquid phase. In this model the Maxwell-Stefan theory has been used to

  19. Some Aspects of Diffusion Theory

    CERN Document Server

    Pignedoli, A

    2011-01-01

    This title includes: V.C.A. Ferraro: Diffusion of ions in a plasma with applications to the ionosphere; P.C. Kendall: On the diffusion in the atmosphere and ionosphere; F. Henin: Kinetic equations and Brownian motion; T. Kahan: Theorie des reacteurs nucleaires: methodes de resolution perturbationnelles, interactives et variationnelles; C. Cattaneo: Sulla conduzione del calore; C. Agostinelli: Formule di Green per la diffusione del campo magnetico in un fluido elettricamente conduttore; A. Pignedoli: Transformational methods applied to some one-dimensional problems concerning the equations of t

  20. Density functional theory studies on the structures and water-exchange reactions of aqueous Al(III)-oxalate complexes.

    Science.gov (United States)

    Jin, Xiaoyan; Yan, Yu; Shi, Wenjing; Bi, Shuping

    2011-12-01

    The structures and water-exchange reactions of aqueous aluminum-oxalate complexes are investigated using density functional theory. The present work includes (1) The structures of Al(C(2)O(4))(H(2)O)(4)(+) and Al(C(2)O(4))(2)(H(2)O)(2)(-) were optimized at the level of B3LYP/6-311+G(d,p). The geometries obtained suggest that the Al-OH(2) bond lengths trans to C(2)O(4)(2-) ligand in Al(C(2)O(4))(H(2)O)(4)(+) are much longer than the Al-OH(2) bond lengths cis to C(2)O(4)(2-). For Al(C(2)O(4))(2)(H(2)O)(2)(-), the close energies between cis and trans isomers imply the coexistence in aqueous solution. The (27)Al NMR and (13)C NMR chemical shifts computed with the consideration of sufficient solvent effect using HF GIAO method and 6-311+G(d,p) basis set are in agreement with the experimental values available, indicating the appropriateness of the applied models; (2) The water-exchange reactions of Al(III)-oxalate complexes were simulated at the same computational level. The results show that water exchange proceeds via dissociative pathway and the activation energy barriers are sensitive to the solvent effect. The energy barriers obtained indicate that the coordinated H(2)O cis to C(2)O(4)(2-) in Al(C(2)O(4))(H(2)O)(4)(+) is more labile than trans H(2)O. The water-exchange rate constants (k(ex)) of trans- and cis-Al(C(2)O(4))(2)(H(2)O)(2)(-) were estimated by four methods and their respective characteristics were explored; (3) The significance of the study on the aqueous aluminum-oxalate complexes to environmental chemistry is discussed. The influences of ubiquitous organic ligands in environment on aluminum chemistry behavior can be elucidated by extending this study to a series of Al(III)-organic system.

  1. Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study.

    Science.gov (United States)

    Watts, Heath D; Mohamed, Mohamed Naseer Ali; Kubicki, James D

    2011-12-21

    Five potential reaction mechanisms, each leading to the formation of an α-O-4-linked coniferyl alcohol dimer, and one scheme leading to the formation of a recently proposed free-radical coniferyl alcohol trimer were assessed using density functional theory (DFT) calculations. These potential reaction mechanisms were evaluated using both the calculated Gibbs free energies, to predict the spontaneity of the constituent reactions, and the electron-density mapped Fukui function, to determine the most reactive sites of each intermediate species. The results indicate that each reaction in one of the six mechanisms is thermodynamically favorable to those in the other mechanisms; what is more, the Fukui function for each free radical intermediate corroborates with the thermochemical results for this mechanism. This mechanism proceeds via the formation of two distinct free-radical intermediates, which then react to produce the four α-O-4 stereoisomers.

  2. Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

    Science.gov (United States)

    Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

    2014-06-28

    The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

  3. Relationship between the nuclear resonance of cobalt metal and its ferromagnetic properties; Relations entre la resonance nucleaire du cobalt metallique et ses proprietes ferromagnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Aubrun, J.N. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-05-15

    Theoretical study of nuclear magnetic resonance in ferromagnetic metals shows the near dependence of ferromagnetic properties and unusual feature of this nuclear resonance. This results from a strong interaction between nuclei and magnetic electrons. They excite the nuclei, and, in Bloch walls, submit them to a RF field much stronger than those directly applied. The parameters of the resonance are determined from wall movement and depend consequently of ferromagnetic constants. The theory is enable to provide quantitatively some peculiar effects, specially those of a continuous magnetic field and of temperature. Experimental study was made on cobalt powders, and is in good agreement with theory. However one must take the skin-effect into consideration and accordingly adjust, the theory. This can explain some observed divergences, as well as the influence at particles size and magnetic field over the line shape. Original informations have been obtained about some typical ferromagnetic properties of cobalt, when studying magnetic field effect, and it has been able to apply this method to other ferromagnetic materials. In consideration of the peculiar characteristics of this nuclear resonance, which occurs without external magnetic field and whose line width is large, new models of spectrographs have been realized and have permitted accurate measures of the line shape. The weak intensity of the signals obtained in some cases, has induced the elaboration of an original method of extraction whose theory and practical uses are described here. The whole of this experiment reveals the nuclear resonance as a strong way for the study of ferromagnetism, which is able to detect microscopic phenomenons, not easily accessible by classical methods. (author) [French] L'etude theorique de la resonance magnetique nucleaire dans les metaux ferromagnetiques revele l'etroite liaison entre les proprietes ferromagnetiques et l'aspect inhabituel de cette resonance. Ceci

  4. Relationship between the nuclear resonance of cobalt metal and its ferromagnetic properties; Relations entre la resonance nucleaire du cobalt metallique et ses proprietes ferromagnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Aubrun, J N [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-05-15

    Theoretical study of nuclear magnetic resonance in ferromagnetic metals shows the near dependence of ferromagnetic properties and unusual feature of this nuclear resonance. This results from a strong interaction between nuclei and magnetic electrons. They excite the nuclei, and, in Bloch walls, submit them to a RF field much stronger than those directly applied. The parameters of the resonance are determined from wall movement and depend consequently of ferromagnetic constants. The theory is enable to provide quantitatively some peculiar effects, specially those of a continuous magnetic field and of temperature. Experimental study was made on cobalt powders, and is in good agreement with theory. However one must take the skin-effect into consideration and accordingly adjust, the theory. This can explain some observed divergences, as well as the influence at particles size and magnetic field over the line shape. Original informations have been obtained about some typical ferromagnetic properties of cobalt, when studying magnetic field effect, and it has been able to apply this method to other ferromagnetic materials. In consideration of the peculiar characteristics of this nuclear resonance, which occurs without external magnetic field and whose line width is large, new models of spectrographs have been realized and have permitted accurate measures of the line shape. The weak intensity of the signals obtained in some cases, has induced the elaboration of an original method of extraction whose theory and practical uses are described here. The whole of this experiment reveals the nuclear resonance as a strong way for the study of ferromagnetism, which is able to detect microscopic phenomenons, not easily accessible by classical methods. (author) [French] L'etude theorique de la resonance magnetique nucleaire dans les metaux ferromagnetiques revele l'etroite liaison entre les proprietes ferromagnetiques et l'aspect inhabituel de cette resonance. Ceci resulte du

  5. Electronically stimulated deep-center reactions in electron-irradiated InP: Comparison between experiment and recombination-enhancement theories

    International Nuclear Information System (INIS)

    Sibille, A.

    1987-01-01

    We present a detailed study of the recombination enhancement of several defect reactions involving the main deep centers in low-temperature electron-irradiated InP. A fairly good agreement is obtained with the Weeks-Tully-Kimerling theory for the activation energies of the enhanced process. On the other hand, a thorough investigation of a thermally and electronically stimulated defect transformation shows evidence that one major approximation (local vibrational equilibrium) fails, and that the recently proposed [H. Sumi, Phys. Rev. B 29, 4616 (1984)] mechanism of coherent recombination on deep centers is responsible for altered reaction rates at high injection levels

  6. Theoretical study on keto-enol tautomerisation of glutarimide for exploration of the isomerisation reaction pathway of glutamic acid in proteins using density functional theory

    Science.gov (United States)

    Fukuyoshi, Shuichi; Nakayoshi, Tomoki; Takahashi, Ohgi; Oda, Akifumi

    2017-03-01

    In order to elucidate the reason why glutamic acid residues have lesser racemisation reactivity than asparaginic acid, we investigated the racemisation energy barrier of piperidinedione, which is the presumed intermediate of the isomerisation reaction of L-Glu to D-Glu, by density functional theory calculations. In two-water-molecule-assisted racemisation, the activation barrier for keto-enol isomerisation was 28.1 kcal/mol. The result showed that the activation barrier for the racemisation of glutamic acid residues was not different from that for the racemisation of aspartic acid residues. Thus, glutamic acid residues can possibly cause the racemisation reaction if the cyclic intermediate stably exists.

  7. Unifying theory of low-energy nuclear reaction and transmutation processes in deuterated/hydrogenated metals, acoustic cavitation, glow discharge, and deuteron beam experiments

    International Nuclear Information System (INIS)

    Kim, Yeong E.; Zubarev, Alexander L.

    2006-01-01

    The most basic theoretical challenge for understanding low-energy nuclear reaction (LENR) and transmutation reaction (LETR) in condensed matters is to find mechanisms by which the large Coulomb barrier between fusing nuclei can be overcome. A unifying theory of LENR and LETR has been developed to provide possible mechanisms for the LENR and LETR processes in matters based on high-density nano-scale and micro-scale quantum plasmas. It is shown that recently developed theoretical models based on Bose-Einstein Fusion (BEF) mechanism and Quantum Plasma Nuclear Fusion (QPNF) mechanism are applicable to the results of many different types of LENR and LETR experiments. (author)

  8. Unifying Theory of Low-Energy Nuclear Reaction and Transmutation Processes in Deuterated/hydrogenated Metals, Acoustic Cavitation, Glow Discharge, and Deuteron Beam Experiments

    Science.gov (United States)

    Kim, Yeong E.; Zubarev, Alexander L.

    The most basic theoretical challenge for understanding low-energy nuclear reaction (LENR) and transmutation reaction (LETR) in condensed matters is to find mechanisms by which the large Coulomb barrier between fusing nuclei can be overcome. A unifying theory of LENR and LETR has been developed to provide possible mechanisms for the LENR and LETR processes in matters based on high-density nano-scale and micro-scale quantum plasmas. It is shown that recently developed theoretical models based on Bose-Einstein Fusion (BEF) mechanism and Quantum Plasma Nuclear Fusion (QPNF) mechanism are applicable to the results of many different types of LENR and LETR experiments.

  9. Application of information statistical theory to the description of the effect of heat conduction on the chemical reaction rate in gases

    International Nuclear Information System (INIS)

    Fort, J.; Cukrowski, A.S.

    1998-01-01

    The effect of the heat flux on the rate of chemical reaction in dilute gases is shown to be important for reactions characterized by high activation energies and in the presence of very large temperature gradients. This effect, obtained from the second-order terms in the distribution function (similar to those obtained in the Burnett approximation to the solution of the Boltzmann equation), is derived on the basis of information theory. It is shown that the analytical results describing the effect are simpler if the kinetic definition for the nonequilibrium temperature is introduced than if the thermodynamic definition is introduced. The numerical results are nearly the same for both definitions. (author)

  10. Nuclear program of Iran. Towards de-escalation of a nuclear crisis. Advisory letter; Nucleair programma van Iran. Naar de-escalatie van een nucleaire crisis. Briefadvies

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2012-04-15

    The Dutch government, partly at the request of the House of Representatives (Second Chamber), the AIV asked to give an opinion about the position of Iran in the region and the role of the nuclear program of Iran in the geopolitical relations, in view of the most recent developments [Dutch] De Nederlandse regering heeft, mede op verzoek van de Tweede Kamer der Staten-Generaal, de AIV gevraagd advies uit te brengen over de positie van Iran in de regio en de rol van het nucleaire programma van Iran in de geopolitieke verhoudingen hierin, mede gelet op de meest recente ontwikkelingen.

  11. France's nuclear power programme; Le programme nucleaire francais

    Energy Technology Data Exchange (ETDEWEB)

    Cabanius, J [Electricite de France (EDF), 75 - Paris (France); Horowitz, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    -increasing importance, by using the country's resources of natural uranium, and later plutonium, to the best ends. (authors) [French] Les perspectives d'evolution de la consommation d'energie electrique francaise confirment l'aggravation du deficit des ressources energetiques metropolitaines. Les centrales nucleaires doivent permettre de diminuer ce deficit si un certain nombre d'incertitudes actuelles sont levees. Le premier programme presente par MM AILLERET et TARANGER a la Conference de Geneve en 1955 visait la mise en service pour 1965 de 850 MWe; il a ete consacre au developpement de la filiere uranium naturel - graphite - gaz et s'acheve avec la realisation d'EDF 3, premiere unite capable de 500 MWe engagee dans le monde. Avant de passer du stade des prototypes a celui des duplications, ELECTRICITE DE FRANCE a decide, en accord avec le COMMISSARIAT A L'ENERGIE ATOMIQUE, la realisation d'EDF 4 qui, en reprenant la partie reacteur d'EDF 3 ainsi que l'appareil de chargement et de dechargement, l'ensemble de controle et divers materiels, apporte une innovation importante en incorporant les echangeurs et les soufflantes a l'interieur du caisson en beton precontraint contenant le coeur. En meme temps, les etudes se poursuivent dans cette meme filiere et laissent entrevoir les possibilites d'utiliser un nouvel element combustible annulaire dont l'emploi ameliorerait notablement les performances d'EDF 5. Dans la filiere eau lourde, la realisation d'EL 4 a Brennilis par le COMMISSARIAT A L'ENERGIE ATOMIQUE et ELECTRICITE DE FRANCE se poursuit. Les etudes d'un reacteur de 500 MWe de cette filiere ont deja commence. Dans la filiere a eau pressurisee, la centrale de CHOOZ est realisee en association par ELECTRICITE DE FRANCE et les Producteurs Belges. Enfin, le COMMISSARIAT A L'ENERGIE ATOMIQUE poursuit a Cadarache la realisation du surgenerateur 'Rapsodie' et les etudes d'un reacteur de puissance plus important. Ainsi, les connaissances techniques et economiques acquises dans ces diverses

  12. Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

    Science.gov (United States)

    Liu, Peng; Zhang, Jingxue; Wang, Dunyou

    2017-06-07

    A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

  13. Exact criteria for uniqueness and multiplicity of an nth order chemical reaction via catastrophe theory approach. [Determines boundaries between unique and multiple steady state conditions

    Energy Technology Data Exchange (ETDEWEB)

    Chang, H C; Calo, J M

    1979-01-01

    A simple, generalized technique for the exact determination of the boundaries between regions of unique and of multiple solutions to certain nonlinear equations was developed by applying catastrophe theory to the mapping of implicit and explicit functions. Its application to an nth order reaction in continuous stirred tank reactor (CSTR) yields exact, explicit expressions for the boundaries between regions of single and multiple steady states, expressed in terms of the dimensionless heat transfer coefficient and activation energy. An exact implicit expression for the boundaries between regions of uniqueness and multiplicity was also derived for an nth order reaction in a catalyst particle with an intraparticle concentration gradient and uniform temperature and is fully demonstrated for the first-order reaction. In addition, explicit criteria were developed by assuming the limits on d ln g/d ln q, where g is the effectiveness factor and q the Thiele modulus, proposed by van den Bosch and Luss.

  14. Simple Closed-Form Expression for Penning Reaction Rate Coefficients for Cold Molecular Collisions by Non-Hermitian Time-Independent Adiabatic Scattering Theory.

    Science.gov (United States)

    Pawlak, Mariusz; Ben-Asher, Anael; Moiseyev, Nimrod

    2018-01-09

    We present a simple expression and its derivation for reaction rate coefficients for cold anisotropic collision experiments based on adiabatic variational theory and time-independent non-Hermitian scattering theory. We demonstrate that only the eigenenergies of the resulting one-dimensional Schrödinger equation for different complex adiabats are required. The expression is applied to calculate the Penning ionization rate coefficients of an excited metastable helium atom with molecular hydrogen in an energy range spanning from hundreds of kelvins down to the millikelvin regime. Except for trivial quantities like the masses of the nuclei and the bond length of the diatomic molecule participating in the collision, one needs as input data only the complex potential energy surface (CPES). In calculations, we used recently obtained ab initio CPES by D. Bhattacharya et al. ( J. Chem. Theory Comput. 2017 , 13 , 1682 - 1690 ) without fitting parameters. The results show good accord with current measurements ( Nat. Phys. 2017 , 13 , 35 - 38 ).

  15. Irradiation and development of the nuclear emulsions exposed to intense fluxes of thermal neutrons with {gamma} rays; Irradiation et developpement des emulsions nucleaires exposees a des flux intenses de neutrons thermiques, accompagnes de rayons {gamma}

    Energy Technology Data Exchange (ETDEWEB)

    Faraggi, H; Bonnet, A; Cohen, J [Commissariat a l' Energie Atomique, Lab. du Fort de Chatillon, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1952-07-01

    The thermal neutron fluxes provided by nuclear reactors permit the survey of relatively rare phenomenons, and dosage of very weak quantities of some elements. One of the most favorable detection technique are constituted by the use of the nuclear emulsions. one can mention: - the dosage of uranium by counting in the emulsion the number of traces due to fission fragments after irradiation. - The dosage of the lithium and the boron as trace amounts with the help of nuclear reactions (n, {alpha}) and thermal neutrons. - The research of reactions (n, {alpha}) or (n, p) of very weak cross section for middle or heavy elements. These different applications require however important neutrons fluxes. It had therefore obliged us to search for the most favorable irradiation and development of the emulsions conditions, to get the best visibility of the trajectories and decrease the phenomena of fog on the emulsion, which prevents any observation. (M.B.) [French] Les flux de neutrons thermiques fournis par les reacteurs nucleaires permettent l'etude de phenomenes relativement rares, et le dosage de tres faibles quantites de certains elements. Un des moyens de detection les plus favorables est constitue par l'utilisation des emulsions nucleaires. on peut citer: - le dosage de l'uranium par comptage dans l'emulsion du nombre de traces dues aux fragments de fission apres irradiation. - Le dosage du lithium et du bore a l'etat de traces a l'aide des reactions (n, {alpha}) sous l'action des neutrons thermiques. - La recherche de reactions (n,{alpha}) ou (n,p) de tres faible section efficace pour des elements moyens ou lourds. Ces differentes applications necessite cependant des flux de neutrons important. On a donc ete amene a rechercher les conditions les plus favorables d'irradiation et de developpement des emulsions, de maniere a obtenir la meilleure visibilite des trajectoires et diminuer les phenomenes de voile de l'emulsion, qui empeche toute observation. (M.B.)

  16. Cross sections measurement of isomeric states formation in nuclear reactions induced by neutrons of 14 Mev and comparison with statistical theories

    International Nuclear Information System (INIS)

    El Bardouni, T.

    1989-01-01

    Excitation functions of some (n,2n), (n,p) and (n,alpha) reactions on isotopes taken in different mass regions have been measured around 14 Mev. We give more interest to reactions leading to residual nucleus in isomeric states. Quasi-monoenergetic neutrons are produced via the T(d,n)alpha reaction and activation technique is combined to high resolution gamma-ray spectrometry. In the measurement of samples activities, we have scanned carefully the different origins of uncertainties and taken into account all necessary corrections. We have also carried out a detailed study about the nuclear reactions theory (compound nucleus and Geometry Dependent Hybrid Models) in order to compare our measurements results and theoretical calculations. The EMPIRE code (based on compound nucleus and Geometry Dependent Hybrid Models), that we have adapted on IBM Personal Computer, allows us to reproduce with great satisfaction the measured excitation functions without adjusting the models parameters. So we can rely on the EMPIRE code, as it is done in its work, in the prediction of some nuclear reactions excitation functions that cannot be determined by means of activation technique and gamma-ray spectrometry. 88 refs., 43 figs., 16 tabs., 1 chart. (author)

  17. The Conjugate Addition- Elimination Reaction of Morita-Baylis-Hillman C- Adducts: A Density Functional Theory Study

    KAUST Repository

    Tan, Davin

    2011-01-01

    The Morita-Baylis-Hillman (MBH) reaction is a very versatile synthetic protocol to synthesize various useful compounds containing several functional groups. MBH acetates and carbonates are highly valued compounds as they have good potential

  18. 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.

  19. Interest in and reactions to genetic risk information: The role of implicit theories and self-affirmation.

    Science.gov (United States)

    Taber, Jennifer M; Klein, William M P; Persky, Susan; Ferrer, Rebecca A; Kaufman, Annette R; Thai, Chan L; Harris, Peter R

    2017-10-01

    Implicit theories reflect core assumptions about whether human attributes are malleable or fixed: Incremental theorists believe a characteristic is malleable whereas entity theorists believe it is fixed. People with entity theories about health may be less likely to engage in risk-mitigating behavior. Spontaneous self-affirmation (e.g., reflecting on one's values when threatened) may lessen defensiveness and unhealthy behaviors associated with fixed beliefs, and reduce the likelihood of responding to health risk information with fixed beliefs. Across two studies conducted in the US from 2012 to 2015, we investigated how self-affirmation and implicit theories about health and body weight were linked to engagement with genetic risk information. In Study 1, participants in a genome sequencing trial (n = 511) completed cross-sectional assessments of implicit theories, self-affirmation, and intentions to learn, share, and use genetic information. In Study 2, overweight women (n = 197) were randomized to receive genetic or behavioral explanations for weight; participants completed surveys assessing implicit theories, self-affirmation, self-efficacy, motivation, and intentions. Fixed beliefs about weight were infrequently endorsed across studies (10.8-15.2%). In Study 1, participants with stronger fixed theories were less interested in learning and using genetic risk information about medically actionable disease; these associations were weaker among participants higher in self-affirmation. In Study 2, among participants given behavioral explanations for weight, stronger fixed theories about weight were associated with lower motivation and intentions to eat a healthy diet. Among participants given genetic explanations, being higher in self-affirmation was associated with less fixed beliefs. Stronger health-related fixed theories may decrease the likelihood of benefiting from genetic information, but less so for people who self-affirm. Published by Elsevier Ltd.

  20. A Density Functional Theory Study on the Reaction Mechanism of α-Phellandrene with NO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hahk Joon [Dept. of Chemistry, Duksung Women' s University, Seoul (Korea, Republic of); Park, Ji Ho [Dept. of Environmental Heal th, Korea National Open University, Seoul (Korea, Republic of)

    2015-08-15

    In this study, we investigated the relative energies of the chemical species involved in the reaction of α-phellandrene with NO{sub 3} under ambient nighttime conditions to understand the reaction pathway and identify the final products using quantum chemical calculations. The expected main oxidation products are nitrosocabonyl compounds. Although the formation of an oxirane compound is plausible, the reaction might proceed further to produce an aromatic compound. To fully understand α-phellandrene oxidation by NO{sub 3}, further study of the detailed reaction mechanism of the formation of an aromatic compound detected by the experiment is needed. Oxidations by OH radical and O{sub 3} are major loss processes for tropospheric monoterpenes during the day. NO{sub 3} radical, which is rapidly photolyzed by sunlight, is a dominant trophospheric oxidant at night because they react rapidly with monoterpens. Some volatile organic compounds produced by the reaction with atmospheric constituents are responsible for the formation of secondary organic aerosols that serve as cloud condensation nuclei inducing a cloud climate effect in the troposphere.

  1. Vocal reaction times to unilaterally presented concrete and abstract words: towards a theory of differential right hemispheric semantic processing.

    Science.gov (United States)

    Rastatter, M; Dell, C W; McGuire, R A; Loren, C

    1987-03-01

    Previous studies investigating hemispheric organization for processing concrete and abstract nouns have provided conflicting results. Using manual reaction time tasks some studies have shown that the right hemisphere is capable of analyzing concrete words but not abstract. Others, however, have inferred that the left hemisphere is the sole analyzer of both types of lexicon. The present study tested these issues further by measuring vocal reaction times of normal subjects to unilaterally presented concrete and abstract items. Results were consistent with a model of functional localization which suggests that the minor hemisphere is capable of differentially processing both types of lexicon in the presence of a dominant left hemisphere.

  2. Chemical Effects of Nuclear Recoil in Organic Halide Systems: A New Theoretical Treatment and Experimental Verification of the Theory; Effets Chimiques du Recul Nucleaire dans des Systemes Organiques Halogenes: Nouveau Traitement Theorique et Verification Experimentale de la Theorie; Khimicheskie vozdejstviya yadernoj otdachi v organicheskikh galoidnykh sistemakh: novoe teoreticheskoe tolkovanie i ehksperimental'noe podtverzhdenie teorii; Efectos Quimicos del Retroceso Nuclear en Sistemas de Haluros Organicos: Nuevo Tratamiento Teorico y Verificacion Experimental de la Teoria

    Energy Technology Data Exchange (ETDEWEB)

    Kontis, S. S.; Sanitwongs, P.; Weston, M. [Londonderry Laboratory for Radiochemistry, University of Durham, Durham (United Kingdom)

    1965-04-15

    mecanisme de la 'boule de billard' pour le marquage par l'atome chaud, auquel Libby a donne son nom, et les retentions sont exprimees en fonction de deux types de parametres, savoir: 1. la probabilite que le choc entre un atome chaud de radiohalogene et une molecule donnee determine la retention de l'atome chaud dans cette molecule; 2. les limites superieure et inferieure des energies pour lesquelles un atome de brome est dit chaud. Les auteurs montrent comment le premier type de parametre peut etre derive d'experiences sur des melanges binaires d'un halogenure organique et de l'halogene libre correspondant; le second type de parametre doit etre deduit des constantes nucleaires et chimiques. Des etudes sur les systemes C{sub 2}H{sub 5}Br/CCl{sub 4}/Br{sub 2} et C{sub 2}H{sub 5}Br/C{sub 6}H{sub 5}Br/Br{sub 2} ont permis de faire l'essai de ces methodes. Les valeurs de retention calculees (en Utilisant des parametres derives d'etudes des systemes C{sub 2}H{sub 5}Br/Br{sub 2}, CCl{sub 4}/Br{sub 2} et C{sub 6}H{sub 5}Br/Br{sub 2}) concordent avec celles qui sont determinees experimentalement dans des melanges ou la fraction molaire de brome est superieure a 0,1 environ. Par consequent, les auteurs considerent que le mecanisme Libby permet d'expliquer les retentions organiques observees dans ces melanges. Lorsque la fraction molaire de brome devient inferieure a 0,1, les retentions observees augmentent progressivement par rapport aux valeurs calculees, ce qui est sans doute du au fait que d'autres modes de marquage par l'atome chaud interviennent lorsque la concentration en brome n'est pas assez elevee pour assurer un bon 'balayage' des radicaux. (author) [Spanish] Los autores elaboraron metodos para calcular la probable retencion organica de los halogenos radiactivos despues de activar con neutrones mezclas de dos haluros organicos y el correspondiente halogeno libre; Los metodos se basan en la teoria del proceso de ' bolas de billar ' de Hbby para la marcacion con atomos

  3. The Effect of Cell Phone Conversation on Drivers’ Reaction Time to Audio Stimulus: Investigating the Theory of Multiple Resources and Central Resource of Attention

    Directory of Open Access Journals (Sweden)

    Seyed Kazem Mousavi-Sadati

    2011-01-01

    Full Text Available Objective: This research was aimed at investigating the theory of multiple resources and central resource of attention on secondary task performance of talking with two types of cell phone during driving. Materials & Methods: Using disposal sampling, 25 male participants were selected and their reaction to auditory stimulus in three different driving conditions (no conversation with phone, conversation with handheld phone and hands-free phone were recorded. Driving conditions have been changed from a participant to another participant in order to control the sequence of tests and participants familiarity with the test conditions. Results: the results of data analysis with descriptive statistics and Mauchly’s Test of Sphericity, One- factor repeated measures ANOVA and Paired-Samples T test showed that different driving conditions can affect the reaction time (P0.001. Phone Conversation with hands-free phone increases drivers’ simple reaction time to auditory stimulus (P<0.001. Using handheld phone does not increase drivers’ reaction time to auditory stimulus over hands-free phone (P<0.001. Conclusion: The results confirmed that the performance quality of dual tasks and multiple tasks can be predicted by Four-dimensional multiple resources model of attention and all traffic laws in connection with the handheld phone also have to be spread to the use of hands-free phone.

  4. Thermal energy of nuclear origin produced in non-fissile materials (1962); Energie calorifique d'origine nucleaire degagee dans les materiaux non fissiles (1962)

    Energy Technology Data Exchange (ETDEWEB)

    Naudet, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires; Millies, P; Berger, J [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1962-07-01

    A first part is devoted to the description of the interaction phenomena between elementary particles and material that may be observed during the irradiation process in a nuclear reactor: nuclear reactions due to neutrons, production of gamma rays and absorption of those gamma rays through various processes. In a second part the phenomena producing calorific energy in irradiated material are quantitatively examined. In the third part results are summed up in a formulary. The fourth part presents tables and figures giving to the reader all the numerical values necessary for practical calculations. (authors) [French] Une premiere partie est consacree a l'examen des principaux phenomenes d'interaction des particules avec la matiere qui interviennent lors d'une irradiation dans un reacteur: reactions nucleaires dues aux neutrons, production des rayons gamma et absorption de ces derniers par les divers processus. Une deuxieme partie etudie quantitativement les phenomenes qui conduisent a l'apparition d'energie calorifique dans le materiau irradie. En troisieme partie, un formulaire resume les resultats etablis. Dans une quatrieme partie, des tableaux et des courbes fournissent a l'experimentateur toutes les valeurs numeriques necessaires aux calculs pratiques. (auteurs)

  5. Linear response theory applied to the computation of multi-differential cross sections in deep inelastic reactions

    International Nuclear Information System (INIS)

    Ngo, C.

    1978-01-01

    Correlations between observable quantities in deep inelastic reactions, which are observed through multidifferential cross sections measurements, provide a severe test for the models by making strong constraints. Nevertheless these multicorrelated measurements provide hints for the physical features which they have to take into account. (orig.) [de

  6. Structures and reaction rates of the gaseous oxidation of SO2 by an O− 3 (H2O)0–5 cluster – a density functional theory investigation

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Kurten, T.; Enghoff, Martin Andreas Bødker

    2011-01-01

    Based on density functional theory calculations we present a study of the gaseous oxidation of SO2 to SO3 by an anionic O3−(H2On cluster, n=0–5. The configurations of the most relevant reactants, transition states, and products are discussed and compared to previous findings. Two different classes......, the most energetically favorable class of transition states vary with the number of water molecules attached. A kinetic model is utilized, taking into account the most likely outcomes of the initial SO2O3−(H2O)n collision complexes. This model shows that the reaction takes place at collision rates...

  7. Technique of nuclear reactors controls; Technique des controles des reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

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

    1953-12-15

    This report deal about 'Techniques of control of the nuclear reactors' in the goal to achieve the control of natural uranium reactors and especially the one of Saclay. This work is mainly about the measurement into nuclear parameters and go further in the measurement of thermodynamic variables,etc... putting in relief the new features required on behalf of the detectors because of their use in the thermal neutrons flux. In the domain of nuclear measurement, we indicate the realizations and the results obtained with thermal neutron detectors and for the measurement of ionizations currents. We also treat the technical problem of the start-up of a reactor and of the reactivity measurement. We give the necessary details for the comprehension of all essential diagrams and plans put on, in particular, for the reactor of Saclay. (author) [French] Nous avons aborde le probleme de la ''Technique du Controle des reacteurs nucleaires'' dans le but de realiser le controle du reacteur de Saclay. C'est ainsi que nous avons ete amene a etudier le probleme dans son ensemble, tel qu'il se pose pour tout reacteur a uranium naturel. Ce travail traite principalement du domaine des mesures a caractere nucleaire et s'etend dans le domaine des mesures thermodynamque de niveaux, etc... mettant en relief les caracteristiques nouvelles exigees de la part des detecteurs du fait de leur utilisation dans le flux de neutrons thermiques. Dans le domaine de mesures nucleaires, nous indiquons principalement les realisations et les resultats obtenus pour les detecteurs de neutrons thermiques et pour la mesure de courants d'ionisations. Nous traitons egalement du probleme technique du demarrage d'un reacteur et du probleme de la mesure de la reactivite. Nous donnons les details necessaires a la comrehension de tous les schemas et plans de cablages essentiels mis au point, en particulier, pour le reacteur de Saclay. (auteur)

  8. An absolute nuclear magnetic resonance magnetometer; Magnetometre absolu a resonance magnetique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Salvi, A [Commisariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1961-10-15

    After an introduction in which the various work undertaken since the discovery of nuclear magnetic resonance is rapidly reviewed, the author describes briefly In the first chapter three types of NMR magnetometers, giving the advantages and disadvantages of each of them and deducing from this the design of the apparatus having the greatest number of qualities Chapter II is devoted to the crossed coil nuclear oscillator which operates continuously over a wide range (800 gamma). To avoid an error due to a carrying over the frequency, the measurement is carried out using bands of 1000 {gamma}. Chapter III deals with frequency measurements. The author describes an original arrangement which makes possible the frequency-field conversion with an accuracy of {+-} 5 x 10{sup -6}, and the differential measurement between two nuclear oscillators. The report finishes with a conclusion and a few recordings. (author) [French] Apres une introduction rappelant les divers travaux effectues en resonance magnetique nucleaire depuis sa mise en evidence, l'auteur decrit sommairement dans le premier chapitre trois types de magnetometre a R.M.N. enumerant les avantages et les inconvenients de chacun a partir desquels il projet, l'appareillage reunissant le maximum de qualites. Le chapitre II est consacre a l'oscillateur nucleaire a bobines croisees permettant un fonctionnement continu dons une large plage (800 gamma). Pour eviter une erreur due a l'entrainement de frequence, la mesure s'effectue par bandes de 1000 {gamma} chacune. Le chapitre III traite la mesure de frequence. L'auteur expose un montage original permettant la traduction frequence-champ avec une precision egale a {+-} 5.10{sup -6}, et la mesure differentielle entre deux oscillateurs nucleaires. Une conclusion et quelques enregistrements terminent ce travail. (auteur)

  9. A reaction time advantage for calculating beliefs over public representations signals domain specificity for 'theory of mind'.

    Science.gov (United States)

    Cohen, Adam S; German, Tamsin C

    2010-06-01

    In a task where participants' overt task was to track the location of an object across a sequence of events, reaction times to unpredictable probes requiring an inference about a social agent's beliefs about the location of that object were obtained. Reaction times to false belief situations were faster than responses about the (false) contents of a map showing the location of the object (Experiment 1) and about the (false) direction of an arrow signaling the location of the object (Experiment 2). These results are consistent with developmental, neuro-imaging and neuropsychological evidence that there exist domain specific mechanisms within human cognition for encoding and reasoning about mental states. Specialization of these mechanisms may arise from either core cognitive architecture or via the accumulation of expertise in the social domain.

  10. Proof of Concept for Efficient Application of Quantum Chemical Techniques to Model Enviromental Mercury Depletion Reactions Through Transition State Theory

    Science.gov (United States)

    2018-01-02

    SECURITY CLASSIFICATION OF: 1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND SUBTITLE 13. SUPPLEMENTARY NOTES 12. DISTRIBUTION AVAILIBILITY STATEMENT 6...redox reactions. The existence of mercury either in elemental (Hg0) or in oxidized divalent Hg2+ forms affects mercury availability and mobility within...halides formation in presence of water molecules (as water is present in upper atmosphere). Although we could locate the low barrier for the Hg—Br

  11. Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory.

    Science.gov (United States)

    Bylaska, Eric J; Glaesemann, Kurt R; Felmy, Andrew R; Vasiliu, Monica; Dixon, David A; Tratnyek, Paul G

    2010-11-25

    Electronic structure methods were used to calculate the gas and aqueous phase reaction energies for reductive dechlorination (i.e., hydrogenolysis), reductive β-elimination, dehydrochlorination, and nucleophilic substitution by OH− of 1,2,3-trichloropropane. The thermochemical properties ΔH(f)°(298.15 K), S°(298.15 K, 1 bar), and ΔG(S)(298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for 1,2,3-trichloropropane and several likely degradation products: CH3−CHCl−CH2Cl, CH2Cl−CH2−CH2Cl, C•H2−CHCl−CH2Cl, CH2Cl−C•H−CH2Cl, CH2═CCl−CH2Cl, cis-CHCl═CH−CH2Cl, trans-CHCl═CH−CH2Cl, CH2═CH−CH2Cl, CH2Cl−CHCl−CH2OH, CH2Cl−CHOH−CH2Cl, CH2═CCl−CH2OH, CH2═COH−CH2Cl, cis-CHOH═CH−CH2Cl, trans-CHOH═CH−CH2Cl, CH(═O)−CH2−CH2Cl, and CH3−C(═O)−CH2Cl. On the basis of these thermochemical estimates, together with a Fe(II)/Fe(III) chemical equilibrium model for natural reducing environments, all of the reactions studied were predicted to be very favorable in the standard state and under a wide range of pH conditions. The most favorable reaction was reductive β-elimination (ΔG(rxn)° ≈ −32 kcal/mol), followed closely by reductive dechlorination (ΔG(rxn)° ≈ −27 kcal/mol), dehydrochlorination (ΔG(rxn)° ≈ −27 kcal/mol), and nucleophilic substitution by OH− (ΔG(rxn)° ≈ −25 kcal/mol). For both reduction reactions studied, it was found that the first electron-transfer step, yielding the intermediate C•H2−CHCl−CH2Cl and the CH2Cl−C•H−CH2Cl species, was not favorable in the standard state (ΔG(rxn)° ≈ +15 kcal/mol) and was predicted to occur only at relatively high pH values. This result suggests that reduction by natural attenuation is unlikely.

  12. Direct Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Austern, N. [University of Pittsburgh, Pittsburgh, PA (United States)

    1963-01-15

    In order to give a unified presentation of one point of view, these lectures are devoted only to a detailed development of the standard theories of direct reactions, starting from basic principles. Discussion is given of the present status of the theories, of the techniques used for practical calculation, and of possible future developments. The direct interaction (DI) aspects of a reaction are those which involve only a few of the many degrees of freedom of a nucleus. In fact the minimum number of degrees of freedom which must be involved in a reaction are those required to describe the initial and final channels, and DI studies typically consider these degrees of freedom and no others. Because of this simplicity DI theories may be worked out in painstaking detail. DI processes concern only part of the wave function for a problem. The other part involves complicated excitations of many degrees of freedom, and gives the compound nucleus (CN) effects. While it is extremely interesting to learn how to separate DI and CN effects in an orderly manner, if they are both present in a reaction, no suitable method has yet been found. Instead, current work stresses the kinds of reactions and the kinds of final states in which DI effects dominate and in which CN effects may almost be forgotten. The DI cross-sections which are studied are often extremely large, comparable to elastic scattering cross-sections. (author)

  13. Preequilibrium Nuclear Reactions

    International Nuclear Information System (INIS)

    Strohmaier, B.

    1988-01-01

    After a survey on existing experimental data on precompound reactions and a description of preequilibrium reactions, theoretical models and quantum mechanical theories of preequilibrium emission are presented. The 25 papers of this meeting are analyzed separately

  14. Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

    CERN Document Server

    Farantos, Stavros C

    2014-01-01

    This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

  15. Nuclear biological studies in France; Les etudes de biologie nucleaires en France

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    On the occasion of a colloquium on radiobiological research programmes, a number of documents dealing with French accomplishments and projects in this field were collected together. We felt that it would be useful to assemble these papers in one report; although they are brief and leave gaps to be filled in, they provide certain data, give an overall view of the situation, and can also suggest a rough plan for the general policy to adopt in the field of 'nuclear' biological research; i.e. research based on the nuclear tracer method or devoted to the action of ionising radiations. (author) [French] Un colloque sur les programmes de recherche en radiobiologie nous a donne l'occasion de reunir des documents sur les realisations et les projets francais dans ce domaine. Il nous a semble utile de reunir en un rapport l'ensemble de ces documents, qui, malgre leur brievete et malgre les lacunes qu'ils comportent, donnent un certain nombre d'informations, permettent une vue d'ensemble et peuvent dessiner aussi l'ebauche d'une politique coherente en matiere de recherches biologiques 'nucleaires', c'est-a-dire de recherches basees sur la methode des indicateurs nucleaires ou consacrees a l'action des rayonnements ionisants. (auteur)

  16. Nuclear biological studies in France; Les etudes de biologie nucleaires en France

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    On the occasion of a colloquium on radiobiological research programmes, a number of documents dealing with French accomplishments and projects in this field were collected together. We felt that it would be useful to assemble these papers in one report; although they are brief and leave gaps to be filled in, they provide certain data, give an overall view of the situation, and can also suggest a rough plan for the general policy to adopt in the field of 'nuclear' biological research; i.e. research based on the nuclear tracer method or devoted to the action of ionising radiations. (author) [French] Un colloque sur les programmes de recherche en radiobiologie nous a donne l'occasion de reunir des documents sur les realisations et les projets francais dans ce domaine. Il nous a semble utile de reunir en un rapport l'ensemble de ces documents, qui, malgre leur brievete et malgre les lacunes qu'ils comportent, donnent un certain nombre d'informations, permettent une vue d'ensemble et peuvent dessiner aussi l'ebauche d'une politique coherente en matiere de recherches biologiques 'nucleaires', c'est-a-dire de recherches basees sur la methode des indicateurs nucleaires ou consacrees a l'action des rayonnements ionisants. (auteur)

  17. Associative memories in nuclear physics; Les memoires associatives en physique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Blanca, E; Carriere, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1967-07-01

    Experiments in nuclear physics involve the use of large size 'memories'. After showing the difficulties arising from the use of such memories, the authors give the principles of the various programming methods which make it possible to operate the memories associatively thus benefiting from a reduction in size and better operational conditions. They attempt to estimate the shape and dimensions of an associative memory with cable connections which could be designed specially for nuclear research, contrary to those actually in service. (authors) [French] Les experiences de physique nucleaire necessitent l'emploi de 'memoires' de grandes dimensions. Apres avoir montre les inconvenients que presente l'utilisation de telles memoires, les auteurs exposent les principes des diverses methodes de programmation qui permettent d'assurer un fonctionnement des memoires sur le mode associatif donc une reduction de leurs dimensions et un meilleur usage. Ils tentent d'evaluer le format d'une memoire associative cablee qui, contrairement a celles qui existent actuellement, serait prevue specialement pour l'experimentation nucleaire. (auteurs)

  18. Analytic index for nuclear physicians uses; Repertoire analytique a l'usage des physiciens nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Ballini, R.; Barloutaud, R.; Bernas, R.; Bretonneau, P.; Chaminade, R.; Cohen, R.; Conjeaud, M.; Cotton, E.; Faraggi, H.; Grjebine, T.; Joffre, H.; Laboulaye, H. de; Lesueur, C.; Leveque, A.; Moreau, J.; Naggiar, V.; Papineau, L.; Prugne, P.; Schuhl, C.; Studinowski, FJ.; Netter, F.; Raievski, V.; Valladas, G. [Commissariat a l' Energie Atomique, Lab. du Fort de Chatillon, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires; Marty, N.; Renard, G. [College de France, Lab. de Chimie Nucleaire (France)

    The problem of the documentation in nuclear physics becomes constantly more complex. Every week brings its share of new publications, always more numerous and more varied. To remedy to this facts that we tried, in the service of Nuclear Physics of the CEA, to give to the documentation a character of a collective and systematized work. The present report covers the literature appeared between first January 1950 and first July 1951. (Volume 1: CEA report number 120; Volume 2: CEA report number 184). (M.B.) [French] Le probleme de la documentation en physique nucleaire devient sans cesse plus complexe. Chaque semaine apporte son lot de publications, toujours plus nombreuses et plus diversifiees. C'est pour essayer de porter remede a cet etat de choses que nous avons essaye, au service de Physique Nucleaire du C.E.A., de donner a la documentation le caractere d'un travail collectif systematise. Le present rapport couvre la litterature parue entre le premier Janvier 1950 et le premier Juillet 1951. (Tome 1: Rapport CEA numero 120; Tome 2: Rapport CEA numero 184). (M.B.)

  19. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. V. Comparison and Properties of Electrochemical and Chemical Rate Constants

    Science.gov (United States)

    Marcus, R. A.

    1962-01-01

    Using a theory of electron transfers which takes cognizance of reorganization of the medium outside the inner coordination shell and of changes of bond lengths inside it, relations between electrochemical and related chemical rate constants are deduced and compared with the experimental data. A correlation is found, without the use of arbitrary parameters. Effects of weak complexes with added electrolytes are included under specified conditions. The deductions offer a way of coordinating a variety of data in the two fields, internally as well as with each those in another. For example, the rate of oxidation or reduction of a series of related reactants by one reagent is correlated with that of another and with that of the corresponding electrochemical oxidation-reduction reaction, under certain specified conditions. These correlations may also provide a test for distinguishing an electron from an atom transfer mechanism. (auth)

  20. Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory.

    Science.gov (United States)

    Pelmenschikov, Vladimir; Birrell, James A; Pham, Cindy C; Mishra, Nakul; Wang, Hongxin; Sommer, Constanze; Reijerse, Edward; Richers, Casseday P; Tamasaku, Kenji; Yoda, Yoshitaka; Rauchfuss, Thomas B; Lubitz, Wolfgang; Cramer, Stephen P

    2017-11-22

    [FeFe]-hydrogenases are metalloenzymes that reversibly reduce protons to molecular hydrogen at exceptionally high rates. We have characterized the catalytically competent hydride state (H hyd ) in the [FeFe]-hydrogenases from both Chlamydomonas reinhardtii and Desulfovibrio desulfuricans using 57 Fe nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT). H/D exchange identified two Fe-H bending modes originating from the binuclear iron cofactor. DFT calculations show that these spectral features result from an iron-bound terminal hydride, and the Fe-H vibrational frequencies being highly dependent on interactions between the amine base of the catalytic cofactor with both hydride and the conserved cysteine terminating the proton transfer chain to the active site. The results indicate that H hyd is the catalytic state one step prior to H 2 formation. The observed vibrational spectrum, therefore, provides mechanistic insight into the reaction coordinate for H 2 bond formation by [FeFe]-hydrogenases.

  1. Study of the (e,e'p) quasi-elastic reaction in complex nuclei: theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Herraiz, Joaquin Lopez [Complutense Univ. of Madrid (Spain)

    2010-03-01

    Experimental coincidence cross section and transverse-longitudinal asymmetry ATL have been obtained for the quasielastic (e,e'p) reaction in 16O, 12C, and {sup 208}Pb in constant q-ω kinematics in the missing momentum range -350 < pmiss < 350 MeV/c. In these experiments, performed in experimental Hall A of the Thomas Jefferson National Accelerator Facility (JLAB), the beam energy and the momentum and angle of the scattered electrons were kept fixed, while the angle between the proton momentum and the momentum transfer q was varied in order to map out the missing momentum distribution. The experimental cross section and ATL asymmetry have been compared with Monte Carlo simulations based on Distorted Wave Impulse Approximation (DWIA) calculations with both relativistic and non-relativistic spinor structure. The spectroscopic factors obtained for both models are in agreement with previous experimental values, while ATL measurements favor the relativistic DWIA calculation. This thesis describes the details of the experimental setup, the calibration of the spectrometers, the techniques used in the data analysis to derive the final cross sections and the ATL, the ingredients of the theoretical calculations employed and the comparison of the results with the simulations based on these theoretical models.

  2. Reactions at surfaces in the atmosphere: integration of experiments and theory as necessary (but not necessarily sufficient) for predicting the physical chemistry of aerosols.

    Science.gov (United States)

    Finlayson-Pitts, Barbara J

    2009-09-28

    While particles have significant deleterious impacts on human health, visibility and climate, quantitative understanding of their formation, composition and fates remains problematic. Indeed, in many cases, even qualitative understanding is lacking. One area of particular uncertainty is the nature of particle surfaces and how this determines interactions with gases in the atmosphere, including water, which is important for cloud formation and properties. The focus in this Perspective article is on some chemistry relevant to airborne particles and especially to reactions occurring on their surfaces. The intent is not to provide a comprehensive review, but rather to highlight a few selected examples of interface chemistry involving inorganic and organic species that may be important in the lower atmosphere. This includes sea salt chemistry, nitrate and nitrite ion photochemistry, organics on surfaces and heterogeneous reactions of oxides of nitrogen on proxies for airborne mineral dust and boundary layer surfaces. Emphasis is on the molecular level understanding that can only be gained by fully integrating experiment and theory to elucidate these complex systems.

  3. Treatment for the recoil effects of the multi-step heavy-ion nucleon transfers with the orthogonalized coupled-reaction-channel theory

    International Nuclear Information System (INIS)

    Misono, S.; Imanishi, B.

    1997-02-01

    We have investigated recoil effects in heavy-ion reactions for the nucleon transfers, and the validity of the spatially local approximation for the non-local transfer interaction defined by the orthogonalized coupled-reaction-channel (OCRC) theory. This approximation makes it easier to treat multi-step transfer processes with the coupled channel method and makes it possible to define the nucleon molecular orbitals with the inclusion of the recoil effects. The transfer interaction is expanded in a power series of the momentum operator, and is approximated by the first order term, i.e., the spatially local term. The numerical calculation for the core-symmetric systems 12 C+ 13 C and 16 O+ 17 O with this approximation shows that the recoil effects are well included in the results at energies lower than a few MeV/nucleon. Furthermore, the OCRC formalism allows us even to employ the complete no-recoil approximation for the calculation of cross sections, even though it is not adequate to use this approximation in the distorted wave Born approximation (DWBA) method. As to polarization, however, the no-recoil approximation is not good even in the OCRC formalism. We discuss the recoil effects on nucleon molecular-orbital states. It is shown that states of the covalent molecular orbitals of the valence (transferred) nucleon are little affected by the recoil effects, as already suggested by Korotky et al. in the full finite-range DWBA analysis of the transfer reaction, 13 C( 13 C, 12 C) 14 C. (author). 59 refs

  4. Unraveling the reaction mechanism on nitrile hydration catalyzed by [Pd(OH2)4]2+: insights from theory.

    Science.gov (United States)

    Tílvez, Elkin; Menéndez, María I; López, Ramón

    2013-07-01

    Density functional theory methodologies combined with continuum and discrete-continuum descriptions of solvent effects were used to investigate the [Pd(OH2)4](2+)-catalyzed acrylonitrile hydration to yield acrylamide. According to our results, the intramolecular hydroxide attack mechanism and the external addition mechanism of a water molecule with rate-determining Gibbs energy barriers in water solution of 27.6 and 28.3 kcal/mol, respectively, are the most favored. The experimental kinetic constants of the hydration started by hydroxide, k(OH), and water, k(H2O), attacks for the cis-[Pd(en)(OH2)2](2+)-catalyzed dichloroacetonitrile hydration rendered Gibbs energy barriers whose energy difference, 0.7 kcal/mol, is the same as that obtained in the present study. Our investigation reveals the nonexistence of the internal attack of a water ligand for Pd-catalyzed nitrile hydration. At the low pHs used experimentally, the equilibrium between [Pd(OH2)3(nitrile)](2+) and [Pd(OH2)2(OH)(nitrile)](+) is completely displaced to [Pd(OH2)3(nitrile)](2+). Experimental studies in these conditions stated that water acts as a nucleophile, but they could not distinguish whether it was a water ligand, an external water molecule, or a combination of both possibilities. Our theoretical explorations clearly indicate that the external water mechanism becomes the only operative one at low pHs. On the basis of this mechanistic proposal it is also possible to ascribe an (1)H NMR signal experimentally detected to the presence of a unidentate iminol intermediate and to explain the influence of nitrile concentration reported experimentally for nitriles other than acrylonitrile in the presence of aqua-Pd(II) complexes. Therefore, our theoretical point of view on the mechanism of nitrile hydration catalyzed by aqua-Pd(II) complexes can shed light on these relevant processes at a molecular level as well as afford valuable information that can help in designing new catalysts in milder and more

  5. Material movement of medium surrounding an underground nuclear explosion; Mouvement materiel du milieu environnant une explosion nucleaire souterraine

    Energy Technology Data Exchange (ETDEWEB)

    Guerrini, C; Garnier, J L [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    The results of measurements of the mechanical effects in the, intermediate zone around underground nuclear explosions in Sahara granite are presented. After a description of the main characteristics of the equipment used, the laws drawn up using experimental results for the acceleration, the velocity, and the material displacement are presented. These laws are compared to those published in other countries for nuclear tests in granite, in tuff and in alluvial deposits. (authors) [French] Les resultats de mesures d'effets mecaniques en zone intermediaire autour d'essais nucleaires souterrains dans le granite du Sahara sont exposes. Apres avoir decrit, dans leurs grandes lignes, les materiels utilises, on presente les lois etablies avec les resultats experimentaux pour l'acceleration, la vitesse et le deplacement materiel. Ces lois sont comparees a celles publiees a l'etranger pour des essais nucleaires dans le granite, le tuf et les alluvions. (auteur)

  6. Contribution to the study of several chemical hazards in the Centre d'Etudes Nucleaires of Fontenay-aux-Roses; Contribution a l'etude de quelques nuisances chimiques au centre d'etudes nucleaires de Fontenay-aux-Roses

    Energy Technology Data Exchange (ETDEWEB)

    Megemont, C; Grau, C [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1968-10-01

    From the checking of 2750 index cards of hazards, the study relates the distribution of the chemical hazards in the Centre d'Etudes Nucleaires of Fontenay-aux-Roses. Those concerning the greatest number of agents in the Centre are classified according to the categories corresponding to the different conditions of working. Thus, the most important are put forward. Then, the authors rapidly make a review of hazards which may have some special interest because they appear more specific of the nuclear energy or because they are the most frequently noted on the index cards of hazards. The case of the tributylphosphate is studied more precisely. (authors) [French] A partir de l'examen de 2750 fiches de nuisances, l'etude porte sur la repartition des nuisances chimiques au Centre d'Etudes Nucleaires de Fontenay-aux-Roses. Celles qui concernent le plus grand nombre d'agents du Centre sont classees selon les categories correspondant aux differentes conditions de travail. Les plus importantes d'entre elles sont ainsi mises en evidence. | Les auteurs passent ensuite en revue, rapidement, les nuisances qui peuvent presenter un interet particulier soit parce qu'elles semblent plus specifiques de l'Energie Nucleaire, soit parce qu'on les rencontre le plus frequemment sur les fiches de nuisances. Le cas du tributylphosphate est envisage de facon plus detaillee. (auteurs)

  7. Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment.

    Science.gov (United States)

    Sementa, L; Wijzenbroek, M; van Kolck, B J; Somers, M F; Al-Halabi, A; Busnengo, H F; Olsen, R A; Kroes, G J; Rutkowski, M; Thewes, C; Kleimeier, N F; Zacharias, H

    2013-01-28

    orientational dependence of reaction of (v = 0, j = 3 - 5, 8) H(2) on Cu(100) compares less well with the available experiments. More research is needed to establish whether more accurate SRP-density functional theory dynamics results can be obtained for these observables if surface atom motion is added to the dynamical model. The experimentally and theoretically found dependence of the rotational quadrupole alignment parameter on the rotational quantum number provides evidence for rotational enhancement of reaction at low translational energies.

  8. Filtering reaction dynamics using nearside-farside theory and local angular momentum theory: application to the angular scattering of the H + D2(v(i) = 0, j(i) = 0) --> HD(v(f) = 3, j(f) = 0) + D reaction in the energy and time domains.

    Science.gov (United States)

    Monks, P D D; Connor, J N L; Bouakline, F

    2009-04-23

    We investigate methods for filtering reaction mechanisms in the angular scattering of the state-to-state reaction, H + D(2)(v(i) = 0, j(i) = 0, m(i) = 0) --> HD(v(f) = 3, j(f) = 0, m(f) = 0) + D, where v(i), j(i), and m(i) and v(f), j(f), and m(f) are initial and final vibrational, rotational, and helicity quantum numbers, respectively. The input to our filtrations is a new set of accurate quantum scattering matrix elements for total energies in the range 1.52-2.50 eV (in steps of 0.01 eV) and for total angular momentum quantum numbers in the range, 0-40, in steps of unity. We filter reaction mechanisms in both the energy domain and the time domain. The time-domain calculations employ the plane wave packet formulation of time-dependent scattering. The theoretical tools used are nearside-farside (NF) analysis of partial wave series for scattering amplitudes, together with NF local angular momentum (LAM) theory. An energy-domain LAM analysis reveals the existence of an important dynamical feature in the N scattering, a "trench" which bisects the (energy, angle) plane. We use the location of this trench to approximately filter two reaction mechanisms. Transformation to the time domain demonstrates that the two reaction mechanisms correspond to direct and delayed (by about 25 fs) scattering. Further analysis, including filtration in the time domain, shows that the pronounced LAM trench arises from the interference of the energy-domain analogues of the time-direct and time-delayed scattering. Our theory and results provide the first successful demonstration of reaction mechanism filtering carried out directly in the (energy, angle) domain. The calculations and results in this paper extend and complement earlier research reported by Monks, Connor, and Althorpe (Monks, P. D. D.; Connor, J. N. L.; Althorpe, S. C. J. Phys. Chem. A 2006, 110, 741; J. Phys. Chem. A 2007, 111, 10302).

  9. Evolution of nuclear chemical industry in France; Evolution de l'industrie chimique nucleaire en France

    Energy Technology Data Exchange (ETDEWEB)

    Fould, M H [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    'impulsion du CEA, mais aussi de maitres d'oeuvres tels qu'Electricite de France et la Marine Marchande, l'effort nucleaire fran is atteint pour les annees 1957-1961, environ 600 milliards de francs: plus de la moitie de cette somme sera depensee par l'industrie chimique en recherches, installations pilotes, constructions d'usines et livraisons. Faire bien, vite et rentable sont les buts recherches. Ces objectifs sont atteints grace a une collaboration intime des grands services de l'etat et de l'industrie privee. Ce gros effort s'exerce principalement dans les voies suivantes: - Un traitement chimique pousse de tonnages croissants des minerais de l'Union fran ise, visant a produire un uranium pur, abondant et bon marche. - Une preparation soigneuse de combustibles nucleaires economiques et parfaitement adaptes aux divers types de reacteurs en fonctionnement ou en construction. - Un retraitement des combustibles irradies pour en extraire le plutonium de facon complete ainsi que l'uranium et certains produits de fission. - Une fabrication industrielle des materiaux nucleairement purs ou resistants a la corrosion exiges par la technologie des reacteurs producteurs d'energie et de recherches. - La fourniture aux multiples utilisateurs etrangers et fran is d'isotopes et de traceurs radioactifs reclames par la medecine, l'industrie et l'agriculture en nombre toujours croissant. - Un traitement chimique meticuleux des effluents gazeux ou liquides dans des stations au controle rigoureux afin de rendre les reacteurs et leurs annexes parfaitement surs d'emploi. Cet expose aura montre l'ampleur de l'effort deploye par une industrie chimique nucleaire jeune, dynamique et en plein essor. Ayant assure ses techniques, realise de nombreuses installations, elle est largement en etat de faire face au programme atomique fran is. En outre, elle est capable et desireuse d'etre associee aux developpements de l'industrie atomique etrangere notamment dans te cadre de l'Euratom et d

  10. Some calculated (p,α) cross-sections using the alpha particle knock-on and triton pick-up reaction mechanisms: An optimisation of the single-step Feshbach-Kerman-Koonin (FKK) theory

    Energy Technology Data Exchange (ETDEWEB)

    Olise, Felix S.; Ajala, Afis; Olamiyl, Hezekiah B. [Dept. of Physics and Engineering Physics, Obafemi Awolowo University, Ile-Ife (Nigeria)

    2016-04-15

    The Feshbach-Kerman-Koonin (FKK) multi-step direct (MSD) theory of pre-equilibrium reactions has been used to compute the single-step cross-sections for some (p,α) reactions using the knock-on and pick-up reaction mechanisms at two incident proton energies. For the knock-on mechanism, the reaction was assumed to have taken place by the direct ejection of a preformed alpha cluster in a shell-model state of the target. But the reaction was assumed to have taken place by the pick-up of a preformed triton cluster (also bound in a shell-model state of the target core) by the incident proton for the pick-up mechanism. The Yukawa forms of potential were used for the proton-alpha (for the knock-on process) and proton-triton (for the pick-up process) interaction and several parameter sets for the proton and alpha-particle optical potentials. The calculated cross-sections for both mechanisms gave satisfactory fits to the experimental data. Furthermore, it has been shown that some combinations of the calculated distorted wave Born approximation cross-sections for the two reaction mechanisms in the FKK MSD theory are able to give better fits to the experimental data, especially in terms of range of agreement. In addition, the theory has been observed to be valid over a wider range of energy.

  11. Some Calculated (p,α Cross-Sections Using the Alpha Particle Knock-On and Triton Pick-Up Reaction Mechanisms: An Optimisation of the Single-Step Feshbach–Kerman–Koonin (FKK Theory

    Directory of Open Access Journals (Sweden)

    Felix S. Olise

    2016-04-01

    Full Text Available The Feshbach–Kerman–Koonin (FKK multi-step direct (MSD theory of pre-equilibrium reactions has been used to compute the single-step cross-sections for some (p,α reactions using the knock-on and pick-up reaction mechanisms at two incident proton energies. For the knock-on mechanism, the reaction was assumed to have taken place by the direct ejection of a preformed alpha cluster in a shell-model state of the target. But the reaction was assumed to have taken place by the pick-up of a preformed triton cluster (also bound in a shell-model state of the target core by the incident proton for the pick-up mechanism. The Yukawa forms of potential were used for the proton-alpha (for the knock-on process and proton-triton (for the pick-up process interaction and several parameter sets for the proton and alpha-particle optical potentials. The calculated cross-sections for both mechanisms gave satisfactory fits to the experimental data. Furthermore, it has been shown that some combinations of the calculated distorted wave Born approximation cross-sections for the two reaction mechanisms in the FKK MSD theory are able to give better fits to the experimental data, especially in terms of range of agreement. In addition, the theory has been observed to be valid over a wider range of energy.

  12. French research in the field of nuclear agronomy; Les recherches francaises en agronomie nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Guerin De Montgareuil, P. [Commissariat a l' Energie Atomique, Cadarache (France). Centre d' Etudes Nucleaires

    1964-07-01

    , industrial firms, university laboratories scientific institutes. The role of the Commissariat a l'Energie Atomique is defined: on the one hand it supplies information and support, and on the other hand it takes charge of specifically nuclear aspects of the work. Its part in the field has recently found expression in the creation, within the Biology Department, of a Radio-agronomy Section; its objective are described,, as well as the, means placed att its disposal at the Centre d'etudes Nucleaires, Cadarache. (author) [French] On propose un bilan des travaux les plus significatifs effectues en France depuis la deuxieme conference internationale en matiere d'agronomie nucleaire et qui vont d'une recherche apparemment desinteressee a l'application la plus directe. Une telle differenciation recouvre de moins en moins, au fur et a mesure de l'evolution des programmes, la distinction qui est faite dans l'expose entre l'action biologique des rayonnements et les autres emplois des techniques nucleaires. C'est ainsi que les recherches do radiogenetique agricole sont poursuivies dans deux directions: d'un point de vue theorique et methodologique avec l'etude comparative de l'action des divers types de rayonnements, l'influence du debit de dose et de la temperature, l'action des agents mutagenes chimiques, la production de chimeres sous irradiation gamma; et d'autre part, sous un aspect pratique aboutissant a la creation de varietes nouvelles plus resistantes ou plus precoces (riz, mil, arachide). Les problemes de destruction des insectes (eradication) et de conservation des denrees sous irradiation se trouvent egalement abordes par des voies et avec des objectifs tres divers. A la demarche globale representee par une irradiation pure et simple (grains humides, pommes de terre...) sont parfois associees des etudes souvent originales, d'ordre biochimique ou microbiologique (par exemple: alteration de l

  13. French research in the field of nuclear agronomy; Les recherches francaises en agronomie nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Guerin De Montgareuil, P [Commissariat a l' Energie Atomique, Cadarache (France). Centre d' Etudes Nucleaires

    1964-07-01

    , industrial firms, university laboratories scientific institutes. The role of the Commissariat a l'Energie Atomique is defined: on the one hand it supplies information and support, and on the other hand it takes charge of specifically nuclear aspects of the work. Its part in the field has recently found expression in the creation, within the Biology Department, of a Radio-agronomy Section; its objective are described,, as well as the, means placed att its disposal at the Centre d'etudes Nucleaires, Cadarache. (author) [French] On propose un bilan des travaux les plus significatifs effectues en France depuis la deuxieme conference internationale en matiere d'agronomie nucleaire et qui vont d'une recherche apparemment desinteressee a l'application la plus directe. Une telle differenciation recouvre de moins en moins, au fur et a mesure de l'evolution des programmes, la distinction qui est faite dans l'expose entre l'action biologique des rayonnements et les autres emplois des techniques nucleaires. C'est ainsi que les recherches do radiogenetique agricole sont poursuivies dans deux directions: d'un point de vue theorique et methodologique avec l'etude comparative de l'action des divers types de rayonnements, l'influence du debit de dose et de la temperature, l'action des agents mutagenes chimiques, la production de chimeres sous irradiation gamma; et d'autre part, sous un aspect pratique aboutissant a la creation de varietes nouvelles plus resistantes ou plus precoces (riz, mil, arachide). Les problemes de destruction des insectes (eradication) et de conservation des denrees sous irradiation se trouvent egalement abordes par des voies et avec des objectifs tres divers. A la demarche globale representee par une irradiation pure et simple (grains humides, pommes de terre...) sont parfois associees des etudes souvent originales, d'ordre biochimique ou microbiologique (par exemple: alteration de l'amidon, metabolisme glucidique des tubercules irradies, radioresistance des levures

  14. Mechanism for the reaction of 2-naphthol with N-methyl-N-phenyl-hydrazine suggested by the density functional theory investigations.

    Science.gov (United States)

    Gao, Jie Ying; Zhang, Cheng Hua; Luo, Mei Ming; Kim, Chan Kyung; Chu, Wei; Xue, Ying

    2012-01-15

    For the first time the computed mechanisms for the novel reaction of 2-naphthol with N-methyl-N-phenylhydrazine, leading to 1-amino-2-naphthol (Tang et al., J Am Chem Soc 2008, 130, 5840), have been investigated using the density functional theory. Four distinct possible pathways were evaluated: two amination mechanisms with the attack of NH(2) group respectively at the α-position C1 and β-position C3 atoms of 2-naphthol (pathways 1 and 2) as well as two rearrangement processes with displacement of the phenolic hydroxyl group followed by the benzidine-like rearrangement at the α-position C1 and β-position C3 atoms of 2-naphthol, respectively (pathways 3 and 4). Solvent effect has been tested based on the optimized geometries of the stationary points in solution at the B3LYP/PCM/6-31+G(d,p) level of theory with an averaged dielectric constant of binary solvent. Single-point energies of the optimized structures have been calculated using three hybrid density functionals, B3LYP, MPW3LYP, and B3PW91 with the 6-311++G(3df,2p) basis set. Our computed results clearly manifest that pathway 1 (α-amination) has the highest possibility to occur, with the Gibbs free energies being lower by 6 to 20 kcal/mol compared with the other three pathways, which leads to 1-amino-2-naphthol and N-methylaniline as products. It is in excellent agreement with the experimental observation. Copyright © 2011 Wiley Periodicals, Inc.

  15. Disagreement between theory and experiment grows with increasing rotational excitation of HD(v', j') product for the H + D2 reaction.

    Science.gov (United States)

    Jankunas, Justin; Sneha, Mahima; Zare, Richard N; Bouakline, Foudhil; Althorpe, Stuart C

    2013-03-07

    The Photoloc technique has been employed to measure the state-resolved differential cross sections of the HD(v', j(')) product in the reaction H + D2 over a wide range of collision energies and internal states. The experimental results were compared with fully dimensional, time-dependent quantum mechanical calculations on the refined Boothroyd-Keogh-Martin-Peterson potential energy surface. We find nearly perfect agreement between theory and experiment for HD(v', j(')) product states with low to medium rotational excitation, e.g., HD(v' = 1, j(') = 3) at a collision energy, Ecoll, of 1.72 eV, HD(v' = 1, j(') = 3, 5) at Ecoll = 1.97 eV, and HD(v' = 3, j(') = 3) at Ecoll = 1.97 eV. As the rotational angular momentum, j('), of HD(v', j(')) increases, the agreement between theoretical predictions and experimental measurements worsens but not in a simple fashion. A moderate disagreement between theory and experiment has been found for HD(v' = 0, j(') = 12) at Ecoll = 1.76 eV and increased monotonically for HD(v' = 0, j(') = 13) at Ecoll = 1.74 eV, HD(v' = 0, j(') = 14) at Ecoll = 1.72 eV, and HD(v' = 0, j(') = 15) at Ecoll = 1.70 eV. Disagreement was not limited to vibrationless HD(v', j(')) product states: HD(v' = 1, j(') = 12) at Ecoll = 1.60 eV and HD(v' = 3, j(') = 8, 10) at Ecoll = 1.97 eV followed a similar trend. Theoretical calculations suggest more sideways∕forward scattering than has been observed experimentally for high j(') HD(v', j(')) states. The source of this discrepancy is presently unknown but might be the result of inaccuracy in the potential energy surface.

  16. Irradiation and development of the nuclear emulsions exposed to intense fluxes of thermal neutrons with {gamma} rays; Irradiation et developpement des emulsions nucleaires exposees a des flux intenses de neutrons thermiques, accompagnes de rayons {gamma}

    Energy Technology Data Exchange (ETDEWEB)

    Faraggi, H.; Bonnet, A.; Cohen, J. [Commissariat a l' Energie Atomique, Lab. du Fort de Chatillon, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1952-07-01

    The thermal neutron fluxes provided by nuclear reactors permit the survey of relatively rare phenomenons, and dosage of very weak quantities of some elements. One of the most favorable detection technique are constituted by the use of the nuclear emulsions. one can mention: - the dosage of uranium by counting in the emulsion the number of traces due to fission fragments after irradiation. - The dosage of the lithium and the boron as trace amounts with the help of nuclear reactions (n, {alpha}) and thermal neutrons. - The research of reactions (n, {alpha}) or (n, p) of very weak cross section for middle or heavy elements. These different applications require however important neutrons fluxes. It had therefore obliged us to search for the most favorable irradiation and development of the emulsions conditions, to get the best visibility of the trajectories and decrease the phenomena of fog on the emulsion, which prevents any observation. (M.B.) [French] Les flux de neutrons thermiques fournis par les reacteurs nucleaires permettent l'etude de phenomenes relativement rares, et le dosage de tres faibles quantites de certains elements. Un des moyens de detection les plus favorables est constitue par l'utilisation des emulsions nucleaires. on peut citer: - le dosage de l'uranium par comptage dans l'emulsion du nombre de traces dues aux fragments de fission apres irradiation. - Le dosage du lithium et du bore a l'etat de traces a l'aide des reactions (n, {alpha}) sous l'action des neutrons thermiques. - La recherche de reactions (n,{alpha}) ou (n,p) de tres faible section efficace pour des elements moyens ou lourds. Ces differentes applications necessite cependant des flux de neutrons important. On a donc ete amene a rechercher les conditions les plus favorables d'irradiation et de developpement des emulsions, de maniere a obtenir la meilleure visibilite des trajectoires et diminuer les phenomenes de voile de l'emulsion, qui

  17. What nuclear industry after Fukushima?; Quel nucleaire apres Fukushima?

    Energy Technology Data Exchange (ETDEWEB)

    Barre, Bertrand [Institut national des sciences et techniques nucleaires, CEA-Saclay, 91191 Gif-sur-Yvette Cedex (France)

    2011-07-01

    Nuclear power experienced a fast growth during the 70's and 80's, but a quasi-stagnation during the 90's. Since the beginning of the 21. century, a so-called renaissance could be witnessed, fuelled by concerns about energy security of supply, volatility of oil and gas prices, fear of an incoming 'peak oil', and, last but not least, the threat of global climate change due to the anthropogenic emissions of greenhouse effect gases. Then, on March 11 2011, a monster earthquake followed by a violent tsunami triggered an accident which all but destroyed four nuclear reactors on the Fukushima-Daiichi site, on the east coast of Honshu, the main Japanese island. There was meltdown in three reactor cores, hydrogen explosions which blew off the upper structures of four reactor buildings, and massive radioactive contamination of a spread of land north-west of the site as well as radioactive releases to the ocean. This accident triggered reactions of various intensities throughout the world, awakening the fears, and questions raised 25 years before by the Chernobyl accident. But the tsunami did not make the fundamentals of the renaissance disappear. After a pause, to fully learn lessons from the accident, the renaissance is likely to start again, all the much since the 'third generation' nuclear plants would have survived unscathed the Fukushima earthquake and tsunami. (author)

  18. The design and construction of a nuclear free-precession magnetometer; Etude et realisation d'un magnetometre a precession libre nucleaire

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-10-15

    After presenting the advantages of nuclear magnetic resonance with respect to electromagnetic processes, as far as the measurement of the earths' magnetic field is concerned, we deal with the macroscopic theory for the Bloch model and analyse Packard and Varions' experiment. The development of a particular absolute free-precession magnetometer is studied, and the conditions are determined for obtaining a maximum amplitude signal as a function of the geometrical form of the detector coil, of the method of cut-off, and of the coupling between various parts of the system. After having described in detail the technology of amplifiers, we consider the problem of the measurement of the frequency of precession for which an original solution, of analogy form, is proposed and discussed. Complete plans of the equipment are given in an appendix. (author) [French] Apres avoir presente les avantages de la resonance magnetique nucleaire relativement aux procedes electromagnetiques, en ce qui concerne la mesure du champ magnetique terrestre, on traite de la theorie macroscopique dans le modele de Bloch et analyse l'experience de Packard et Varian. On etudie une realisation particuliere d'un magnetometre absolu a precession libre et determine les conditions d'obtention d'un signal d'amplitude maximale en fonction de la forme geometrique du bobinage detecteur, de la methode de coupure, et du couplage entre les differents elements du montage. Apres avoir decrit en detail la technologie des amplificateurs, on aborde le probleme de la mesure de la frequence de precession, pour laquelle une solution originale, sous forme analogique, est proposee et discutee. En annexe est joint un dossier complet des plans de la realisation. (auteur)

  19. Semi-classical theory of fluctuations in nuclear matter; Theorie semi-classique des fluctuations dans la matiere nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Benhassine, B. [Nantes Univ., 44 (France)

    1994-01-14

    At intermediate energies the heavy ion collisions can be studied within the framework of a semi-classical approach based on the Vlasov-Uehling-Uhlenbeck (VUU) equation. Such an approach reduces the N-body problem to its description in terms of the one-body distribution function and constitutes the basis of several successful simulation models. Our aim in this work is to extend these average approaches to treat fluctuations. Within the framework of a linear approximation, we derived a Fokker-Planck transport equation in the one-body phase space. When it is reduced to its first moments, one recovers the VUU equation for the average dynamics together with the time evolution equation for the correlations. The collective transport coefficients are then obtained by projection on the one-body collective space. Independently, using a projection method introduced by Van Kampen, based on the constants of motion, we deduce the stationary expressions for the covariance matrix in phase space. We extract then, the equilibrium dispersions of one-body observables in a homogeneous case and in a spherical symmetric one. These results are compared with two types of simulation models in a relaxation time approximation. In the first one which is of Lagrangian type, the collective transport coefficients are directly extracted from the simulation and consequently the numerical fluctuations are washed out. The second model, due to its Eulerian character, allows us to make a microscopical comparison. (author) 58 refs.

  20. Mechanics and electronics as auxiliary techniques in nuclear research and exploitation; Mecanique et electronique auxiliaires de la recherche et de l'exploitation nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Weill, J. [Commissariat a l' energie atomique et aux energies alternatives - CEA, Centre d' Etudes nucleaires de Saclay, Departement Electronique, Groupe Controle des Reacteurs (France)

    1959-07-01

    Electronics and mechanics form the basic techniques used in the field of measurement and control in nuclear physics experiments, and in nuclear machine installations. The delegate describes some instruments typical of the use of these techniques in the fields of calculation, detection, amplification and nuclear Installations. Reprint of a paper published in 'Bulletin S.F.M.' n. 25 (3. quarter 1957) [French] L'electronique et la mecanique constituent les techniques de base utilisees clans le domaine des mesures et du controle effectues dans les experiences de physique nucleaire et dans les installations des engins nucleaires. Le Conferencier decrit plusieurs appareils caracteristiques de l'emploi de ces techniques dans les domaines du calcul, des detecteurs, de l'amplification et des lnstallations nucleaires. Reproduction d'un article publie dans le 'Bulletin S.F.M.' n. 25 (3e trimestre 1957)

  1. Reactions of mixed silver-gold cluster cations AgmAun+ (m+n=4,5,6) with CO: Radiative association kinetics and density functional theory computations

    International Nuclear Information System (INIS)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M.

    2006-01-01

    Near thermal energy reactive collisions of small mixed metal cluster cations Ag m Au n + (m+n=4, 5, and 6) with carbon monoxide have been studied in the room temperature Penning trap of a Fourier transform ion-cyclotron-resonance mass spectrometer as a function of cluster size and composition. The tetrameric species AgAu 3 + and Ag 2 Au 2 + are found to react dissociatively by way of Au or Ag atom loss, respectively, to form the cluster carbonyl AgAu 2 CO + . In contrast, measurements on a selection of pentamers and hexamers show that CO is added with absolute rate constants that decrease with increasing silver content. Experimentally determined absolute rate constants for CO adsorption were analyzed using the radiative association kinetics model to obtain cluster cation-CO binding energies ranging from 0.77 to 1.09 eV. High-level ab initio density functional theory (DFT) computations identifying the lowest-energy cluster isomers and the respective CO adsorption energies are in good agreement with the experimental findings clearly showing that CO binds in a ''head-on'' fashion to a gold atom in the mixed clusters. DFT exploration of reaction pathways in the case of Ag 2 Au 2 + suggests that exoergicities are high enough to access the minimum energy products for all reactive clusters probed

  2. Reactions of mixed silver-gold cluster cations AgmAun+ (m+n=4,5,6) with CO: Radiative association kinetics and density functional theory computations

    Science.gov (United States)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M.

    2006-09-01

    Near thermal energy reactive collisions of small mixed metal cluster cations AgmAun+ (m +n=4, 5, and 6) with carbon monoxide have been studied in the room temperature Penning trap of a Fourier transform ion-cyclotron-resonance mass spectrometer as a function of cluster size and composition. The tetrameric species AgAu3+ and Ag2Au2+ are found to react dissociatively by way of Au or Ag atom loss, respectively, to form the cluster carbonyl AgAu2CO+. In contrast, measurements on a selection of pentamers and hexamers show that CO is added with absolute rate constants that decrease with increasing silver content. Experimentally determined absolute rate constants for CO adsorption were analyzed using the radiative association kinetics model to obtain cluster cation-CO binding energies ranging from 0.77to1.09eV. High-level ab initio density functional theory (DFT) computations identifying the lowest-energy cluster isomers and the respective CO adsorption energies are in good agreement with the experimental findings clearly showing that CO binds in a "head-on" fashion to a gold atom in the mixed clusters. DFT exploration of reaction pathways in the case of Ag2Au2+ suggests that exoergicities are high enough to access the minimum energy products for all reactive clusters probed.

  3. Decomposition theory of chemical reactions

    International Nuclear Information System (INIS)

    Rabitz, S.; Rabitz, H.

    1977-01-01

    The coupled channel formulation is utilized to variationally derive approximate closed-form expressions for reactive transition matrices. In conjunction with this effort it is shown that the effect of differing choices of possible channel coupling arrays becomes important when incomplete channel basis sets are used. Generalized techniques are employed to derive the necessary variational principles. The inherent coupling of the Green's functions in the resulting expression for the transition matrix makes inclusion of continuum states in the basis sets less crucial. The practical viability of this formulation as a computational scheme for chemical systems is discussed

  4. Health physics problems in the context of the development of industrial uses of nuclear energy; Les problemes de radioprotection devant le developpement de l'utilisation industrielle de l'energie nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Duhamel, F.; Menoux, A. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    ou les moyens technologiques de protection sont multiples et complexes. Les etudes de surete des sites permettent de preciser les parametres de diffusion ou de reconcentration dans les divers milieux naturels de facon a permettre de prevoir le sort des effluents radioactifs depuis les installations qui en sont la source jusqu'a l'homme qui peut y etre expose. L'organisation de la surveillance de la radioactivite sur les sites nucleaires est liee tres etroitement aux etudes de surete. Parmi les nombreuses etudes a mener, on insistera plus particulierement sur les experiences de diffusion atmospherique dont le but est de preciser la valeur des parametres introduits par la theorie tout en permettant de tenir compte de facteurs complementaires. - les etudes hydrologiques, hydrogeologiques et oceanographiques, qui permettent de preciser le sort des ions radioactifs dans l'hydrosphere. - les experiences et etudes liees aux possibilites de rejet ou de stockage des dechets dans le sol. L'ensemble de ces travaux constitue un moyen complementaire, la radioprotection, qui etablit une liaison necessaire entre la surete nucleaire proprement dite laquelle concerne le fonctionnement meme des installations nucleaires, et la surveillance medicale laquelle concerne directement la sante de l'individu et de la population. En meme temps,la radioprotection donne a chacune de ces disciplines une independance qui accroit leur efficacite sur le plan de la securite. (auteurs)

  5. Health physics problems in the context of the development of industrial uses of nuclear energy; Les problemes de radioprotection devant le developpement de l'utilisation industrielle de l'energie nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Duhamel, F; Menoux, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    surete des sites permettent de preciser les parametres de diffusion ou de reconcentration dans les divers milieux naturels de facon a permettre de prevoir le sort des effluents radioactifs depuis les installations qui en sont la source jusqu'a l'homme qui peut y etre expose. L'organisation de la surveillance de la radioactivite sur les sites nucleaires est liee tres etroitement aux etudes de surete. Parmi les nombreuses etudes a mener, on insistera plus particulierement sur les experiences de diffusion atmospherique dont le but est de preciser la valeur des parametres introduits par la theorie tout en permettant de tenir compte de facteurs complementaires. - les etudes hydrologiques, hydrogeologiques et oceanographiques, qui permettent de preciser le sort des ions radioactifs dans l'hydrosphere. - les experiences et etudes liees aux possibilites de rejet ou de stockage des dechets dans le sol. L'ensemble de ces travaux constitue un moyen complementaire, la radioprotection, qui etablit une liaison necessaire entre la surete nucleaire proprement dite laquelle concerne le fonctionnement meme des installations nucleaires, et la surveillance medicale laquelle concerne directement la sante de l'individu et de la population. En meme temps,la radioprotection donne a chacune de ces disciplines une independance qui accroit leur efficacite sur le plan de la securite. (auteurs)

  6. Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

    Science.gov (United States)

    Bozkaya, Uǧur; Sherrill, C. David

    2013-08-01

    Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N6) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm-1) is fortuitously even better than that of CCSD(T) (50 cm-1), while the MAEs of CEPA(0) (184 cm-1) and CCSD (84 cm-1) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol-1, which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol-1), and comparing to MP2 (7.7 kcal mol-1) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is only 0.1 kcal

  7. Global Controllability of Chemical Reactions

    OpenAIRE

    Drexler, Dániel András; Tóth, János

    2015-01-01

    Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

  8. Chemical kinetics of gas reactions

    CERN Document Server

    Kondrat'Ev, V N

    2013-01-01

    Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema

  9. Contribution to the study of solid helium-3 by nuclear magnetic resonance; Contribution a l'etude de l'helium trois solide par resonance magnetique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

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

    1968-07-01

    Due to the unusually large zero point motion of helium three atoms in the solid, the overlap of the atomic wave functions is very important. As a consequence, there are exchange interactions, the theoretical calculation and the experimental measurement of which are discussed. Nuclear magnetic resonance is especially well suited for the latter.A detailed theory is given for both exchange narrowing and Zeeman-exchange cross relaxation, which phenomena are used to measure the exchange interaction as a function of molar volume. The alignment temperature is thus known; it goes down when the pressure goes up and is never higher than three milli degrees. An influence of helium four impurities on the exchange interactions between helium three atoms which are neighbours of the substitutional He is shown. (author) [French] Par suite de l'amplitude exceptionnelle des mouvements de point zero dans l'helium trois solide, le recouvrement des fonctions d'onde atomiques est tres important. Il en resulte des interactions d' echange dont on discute l'evaluation theorique et la mise en evidence experimentale. Cette derniere peut se faire par resonance magnetique; on etudie theoriquement les phenomenes de retrecissement par echange et de relaxation Zeeman-echange que l'on met a profit pour determiner les interactions d'echange en fonction du volume molaire. On en deduit que la temperature d'alignement nucleaire diminue quand on comprime le solide et est au plus de 3x10{sup -3} K. L'influence des impuretes d'helium quatre sur les interactions d'echange entre atomes {sup 3}He voisins de {sup 4}He est mise en evidence. (auteur)

  10. New features of nuclear excitation by {alpha} particles scattering; Nouveaux aspects de l'excitation nucleaire par diffusion de particules {alpha}

    Energy Technology Data Exchange (ETDEWEB)

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

    1962-07-01

    Inelastic scattering of medium energy a particles by nuclei is known to excite preferentially levels of collective character. We have studied the scattering of isotopically enriched targets of Ca, Fe, Ni, Cu, Zn. In part I, we discuss the theoretical features of the interaction. In part II, we describe the experimental procedure. Results are presented and analysed in part III. {alpha} particles scattering by Ca{sup 40} is showed to excite preferentially odd parity levels. In odd nuclei we have observed multiplets due to the coupling of the odd nucleon with the even-even core vibrations. For even-even nuclei, a few levels are excited with lower cross-sections between the well-known first 2{sup +} and 3{sup -} states. Some could be members of the two phonon quadrupole excitation and involve a double nuclear excitation process. (author) [French] On sait que la diffusion inelastique des particules alpha de moyenne energie excite preferentiellement des niveaux de caractere collectif. Nous avons etudie la diffusion des particules alpha de 44 MeV du cyclotron de Saclay par des isotopes separes de Ca, Fe, Ni, Cu, Zn. Dans la premiere partie nous exposons les theories de cette interaction. Dans la seconde nous decrivons le systeme experimental. Les resultats sont donnes dans la troisieme partie. Nous montrons que les niveaux excites preferentiellement pour {sup 40}Ca par diffusion ({alpha},{alpha}') sont de parite negative. Dans les noyaux pair-impair nous avons observe des multiplets dus au couplage du nucleon celibataire avec les vibrations du coeur pair-pair. Pour les noyaux pair-pair nous avons pu etudier entre le premier niveau 2{sup +} et le niveau 3{sup -} deja bien connus certains etats plus faiblement excites. Il semble qu'ils sont dus a une excitation quadrupolaire a deux phonons et impliquent un processus de double excitation nucleaire. (auteur)

  11. Study of thick, nuclear-compensated silicon detectors; Etude des detecteurs epais au silicium compense nucleairement

    Energy Technology Data Exchange (ETDEWEB)

    Le Coroller, Y. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-09-01

    A study is made here, from the point of view of the realization and the performance, of thick nuclear-compensated silicon detectors. After recalling the need for compensation and reviewing the existing methods, the author describes in detail the controlled realization of thick detectors by nuclear compensation from the theoretical and experimental points of view. The practical precautions which should be observed are given: control of the homogeneity of the starting material, control of the evolution of the compensation, elimination of parasitic processes. The performances of the detectors obtained are then studied: electrical characteristics (current, life-time) on the one hand, detection and spectrometry of penetrating radiations on the other hand. The results show, that the compensated diodes having an effective thickness of two millimeters operate satisfactorily as detectors for applied voltages of about 500 volts. The resolutions observed are then about 2 per cent for mono-energetic electrons and about 4 per cent for the gamma; they can be improved by the use of a pre-amplifier of very low background noise. (author) [French] Les detecteurs epais au silicium compense nucleairement sont etudies ici du double point de vue realisation et performances. Apres un rappel sur la necessite de la compensation et les procedes existants, la realisation controlee des detecteurs epais par compensation nucleaire est decrite en detail sous l'aspect theorique et l'aspect experimental. On met en evidence les precautions a prendre dans la pratique: controle de l'homogeneite du materiau de base, controle de l'evolution de la compensation, elimination des processus parasites. On etudie ensuite les performances de detecteurs obtenus : caracteristiques electriques (courant, duree de vie) d'une part, d'autre part detection et spectrometrie des rayonnements penetrants. Les resultats montrent que les diodes compensees ayant une epaisseur utile de deux

  12. Study of thick, nuclear-compensated silicon detectors; Etude des detecteurs epais au silicium compense nucleairement

    Energy Technology Data Exchange (ETDEWEB)

    Le Coroller, Y [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-09-01

    A study is made here, from the point of view of the realization and the performance, of thick nuclear-compensated silicon detectors. After recalling the need for compensation and reviewing the existing methods, the author describes in detail the controlled realization of thick detectors by nuclear compensation from the theoretical and experimental points of view. The practical precautions which should be observed are given: control of the homogeneity of the starting material, control of the evolution of the compensation, elimination of parasitic processes. The performances of the detectors obtained are then studied: electrical characteristics (current, life-time) on the one hand, detection and spectrometry of penetrating radiations on the other hand. The results show, that the compensated diodes having an effective thickness of two millimeters operate satisfactorily as detectors for applied voltages of about 500 volts. The resolutions observed are then about 2 per cent for mono-energetic electrons and about 4 per cent for the gamma; they can be improved by the use of a pre-amplifier of very low background noise. (author) [French] Les detecteurs epais au silicium compense nucleairement sont etudies ici du double point de vue realisation et performances. Apres un rappel sur la necessite de la compensation et les procedes existants, la realisation controlee des detecteurs epais par compensation nucleaire est decrite en detail sous l'aspect theorique et l'aspect experimental. On met en evidence les precautions a prendre dans la pratique: controle de l'homogeneite du materiau de base, controle de l'evolution de la compensation, elimination des processus parasites. On etudie ensuite les performances de detecteurs obtenus : caracteristiques electriques (courant, duree de vie) d'une part, d'autre part detection et spectrometrie des rayonnements penetrants. Les resultats montrent que les diodes compensees ayant une epaisseur utile de deux millimetres fonctionnent

  13. Multistep processes in nuclear reactions

    International Nuclear Information System (INIS)

    Hodgson, P.E.

    1988-01-01

    The theories of nuclear reactions are reviewed with particular attention to the recent work on multistep processes. The evidence for compound nucleus and direct interaction reactions is described together with the results of comparisons between theories and experimental data. These theories have now proved inadequate, and there is evidence for multistep processes that take place after the initial direct stage but long before the attainment of the statistical equilibrium characteristic of compound nucleus processes. The theories of these reactions are described and it is shown how they can account for the experimental data and thus give a comprehensive understanding of nuclear reactions. (author)

  14. Statistical pulses generator. Application to nuclear instrumentation (1962); Generateur d'impulsions aleatoires. Application a l'instrumentation nucleaire (1962)

    Energy Technology Data Exchange (ETDEWEB)

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

    1962-07-01

    This report describes a random pulses generator adapted to nuclear instrumentation. After a short survey on the statistical nature of electronic signals, the different ways for generating pulses with a Poisson's time-distribution are studied. The final generator built from a gaseous thyratron in a magnetic field is then described. Several tests are indicated : counting-rate stability, Pearson's criterion, distribution of time-intervals. Applications of the generator in 'whole testing' of nuclear instrumentation are then indicated for sealers, dead time measurements, time analyzers. In this application, pulse-height spectrums have been made by Poissonian sampling of a recurrent or random low-frequency signal. (author) [French] Cette etude decrit un generateur d'impulsions aleatoires et ses applications a l'instrumentation nucleaire. Apres un bref rappel sur la nature statistique des signaux en electronique nucleaire, sont passes en revue les principaux moyens d'obtenir des impulsions distribuees en temps suivant une loi de Poisson. Le generateur utilisant un thyratron a gaz dans un champ magnetique est ensuite decrit; diverses methodes de test sont appliquees (stabilite du taux de comptage, criterium de Pearson, spectre des intervalles ds temps). Les applications du generateur a l'electronique nucleaire dans le domaine des 'essais globaux' sont indiques: test des echelles de comptage et mesure des temps morts, test des analyseurs en temps apres division du taux de comptage par une puissance de deux, test des analyseurs multicanaux en amplitude. Pour cette derniere application, on a realise des spectres d'amplitudes suivant une loi connue, par echantillonnage poissonien d'un signal basse frequence recurrent ou aleatoire. (auteur)

  15. Molten salts in nuclear reactors; Les sels fondus dans les reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Dirian, J; Saint-James, [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    Collection of references dealing with the physicochemical studies of fused salts, in particular the alkali and alkali earth halides. Numerous binary, ternary and quaternary systems of these halides with those of uranium and thorium are examined, and the physical properties, density, viscosity, vapour pressure etc... going from the halides to the mixtures are also considered. References relating to the corrosion of materials by these salts are included and the treatment of the salts with a view to recuperation after irradiation in a nuclear reactor is discussed. (author) [French] Bibliographie regroupant l'etude physico-chimique des sels fondus, en particulier des halogenures alcalins et alcalino-terreux. On etudie de nombreux systemes binaires, ternaires et quaternaires de ces halogenures avec des halogenures d'uranium, et de thorium. On etudie egalement les proprietes physiques des halogenures ou des melanges d'halogenures (densite, viscosite, tension de vapeur, etc...). On donne egalement des references quant a la corrosion des materiaux par ces sels, et le traitement de ceux-ci en vue de recuperation, apres irradiation dans un reacteur nucleaire. (auteur)

  16. Piles used for the nuclear control of materials; Empilements pour le controle nucleaire des materiaux

    Energy Technology Data Exchange (ETDEWEB)

    Raievski, V; Sautiez, B; Bailly du Bois, B; Tretiakoff, O; Thome, P; Vidal, R; Koppel Martelly, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    The devices which make it possible to check on the nuclear qualities of the materials used in reactor construction are described. These verifications bear on substantial masses of materials, following the last stage of their machining. The components found in all these are a graphite pile into which the material to be investigated is inserted, a source of neutrons made up of an Ra-Be system, and a proportional BF{sub 3} counter. The devices described here bear on checking graphite, beryllium oxide and uranium absorption, as well as on a verification of the {sup 235}U content of fuel elements. (author)Fren. [French] On decrit des dispositifs permettant de controler les qualites nucleaires de materiaux utilises dans la construction des piles. Ce controle s'effectue sur des masses importantes de materiaux apres la phase finale d'usinage. Ces dispositifs ont en commun un empilement de graphite recevant le materiau a etudier, une source de neutrons de Ra-Be et un compteur proportionnel a BF{sub 3}. Les dispositifs decrits concernent le controle de l'absorption du graphite, de la glucine et de l'uranium, ainsi que le controle de la teneur en {sup 235}U des elements de combustion. (auteur)

  17. Underground nuclear explosions. Geological survey of the cavities; Explosions nucleaires souterraines etude geologique des cavites

    Energy Technology Data Exchange (ETDEWEB)

    Faure, J [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    A geological survey of underground nuclear explosions makes it possible to determine the main characteristics of the cavity formed. The lower portion is spherical; the same was very likely true of the roof, which collapses in the majority of media with the exception of rock-salt. Its radius, for a given bomb size, can vary by a factor of two according to the type of rock. The lay-out of its contents depends on the characteristics of the solid and liquid products at the moment of the roof collapse; according to the medium involved, mixing of the rubble and the mud-flow occurs (granite) or does not occur (tuff and alluvia). In all media, the average physical properties can be evaluated. (author) [French] L'etude geologique d'explosions nucleaires souterraines permet de determiner les principaux caracteres de la cavite creee. Sa partie inferieure est spherique; il en etait vraisemblablement de meme de sa voute, effondree dans la plupart des milieux a l'exception du sel gemme. Son rayon, a energie d'engin egale, varie selon les roches du simple au double. La disposition de son contenu depend des caracteristiques des produits solides et liquides au moment de la chute du toit; selon le cas, il n'y a pas (tuf et alluvions) ou il y a (granite) melange des eboulis et des laves. Dans tous les milieux, les proprietes physiques moyennes peuvent etre evaluees. (auteur)

  18. Production of nuclear graphite in France; Production de graphite nucleaire en France

    Energy Technology Data Exchange (ETDEWEB)

    Legendre, P; Mondet, L [Societe Pechiney, 74 - Chedde (France); Arragon, Ph; Cornuault, P; Gueron, J; Hering, H [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1955-07-01

    The graphite intended for the construction of the reactors is obtained by the usual process: confection of a cake from coke of oil and tar, cooked (in a electric oven) then the product of cook is graphitized, also by electric heating. The use of the air transportation and the control of conditions cooking and graphitization have permitted to increase the nuclear graphite production as well as to better control their physical and mechanical properties and to reduce to the minimum the unwanted stains. (M.B.) [French] Le graphite destine a la construction des reacteurs est obtenu par le procede usuel: confection d'une pate a partir de coke de petrole et de brai, cuisson de cette pate (au four electrique) puis graphitation du produit cuit, egalement par chauffage electrique. L'usage du transport pneumatique et le controle des conditions cuisson et de graphitation ont permit d'augmenter la production de graphite nucleaire ainsi que de mieux controler ses proprietes physiques et mecaniques et de reduire au minimum les souillures accidentelles. (M.B.)

  19. Contribution to the study of nuclear resonance in magnetic media (1963); Contribution a l'etude de la resonance nucleaire dans les milieux magnetique (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Hartmann-Boutron, F [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-06-15

    An attempt is made to interpret the results of nuclear magnetic resonance experiments made by various workers on ferro and ferrimagnetic compounds of the iron group. The problems encountered are the following: effects of the dipolar fields and the hyperfine structure anisotropy; signal intensity; frequency pulling due to the Suhl-Nakamura interaction between nuclear spins ; nuclear relaxation and ferrimagnetic resonance in single domain samples of impure YIG; nuclear relaxation in the Bloch walls of insulators. The results of our calculations are generally in good agreement with experiment. (author) [French] On se propose d'interpreter les resultats d'experiences de resonance magnetique nucleaire fates par divers auteurs sur des composes ferro et ferrimagnetiques du groupe du fer. Les problemes abordes sont les suivants: effets des champs dipolaires et de l'anisotropie de structure hyperfine; intensite des signaux; deplacement de frequence du a l'interaction de Suhl-Nakamura entre spins nucleaires; relaxation nucleaire et resonance ferrimagnetique dans les echantillons monodomaines de grenat de fer et d'yttrium impur; relaxation nucleaire dans les parois de Bloch des isolants. Les resultats des calculs sont generalement en bon accord avec l'experience. (auteur)

  20. Contribution to the study of nuclear resonance in magnetic media (1963); Contribution a l'etude de la resonance nucleaire dans les milieux magnetique (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Hartmann-Boutron, F. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-06-15

    An attempt is made to interpret the results of nuclear magnetic resonance experiments made by various workers on ferro and ferrimagnetic compounds of the iron group. The problems encountered are the following: effects of the dipolar fields and the hyperfine structure anisotropy; signal intensity; frequency pulling due to the Suhl-Nakamura interaction between nuclear spins ; nuclear relaxation and ferrimagnetic resonance in single domain samples of impure YIG; nuclear relaxation in the Bloch walls of insulators. The results of our calculations are generally in good agreement with experiment. (author) [French] On se propose d'interpreter les resultats d'experiences de resonance magnetique nucleaire fates par divers auteurs sur des composes ferro et ferrimagnetiques du groupe du fer. Les problemes abordes sont les suivants: effets des champs dipolaires et de l'anisotropie de structure hyperfine; intensite des signaux; deplacement de frequence du a l'interaction de Suhl-Nakamura entre spins nucleaires; relaxation nucleaire et resonance ferrimagnetique dans les echantillons monodomaines de grenat de fer et d'yttrium impur; relaxation nucleaire dans les parois de Bloch des isolants. Les resultats des calculs sont generalement en bon accord avec l'experience. (auteur)

  1. 1. contribution of the dynamics on the reactions mechanisms in the heavy ions collisions at the intermediary energies (20-100 MeV/A) for the light systems. 2. management of radioactive wastes by new options: nuclear data measurement programme between 20 and 150 MeV; 1. role de la dynamique sur les mecanismes de reactions dans les collisions d'ions lourds aux energies intermediaires (20-100 MeV/A) pour des systemes legers. 2. gestion des dechets radioactifs par des options nouvelles: programme de mesures de donnees nucleaires entre 20 et 150 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Eudes, Ph

    2000-09-22

    The first part concerns the features of emitted charged particles in heavy ions reactions that have been studied in the framework of the semi classical Landau-Vlasov approach for the light system Ar + Al at 65 MeV/nucleon incident energy. The second part is devoted to the radioactive waste management (transmutation), but it was necessary to increase the data banks evaluated in neutrons up to 150-200 MeV and to create a data bank in protons. In the European framework it was decide to focus on three representative elements: lead (spallation target), iron (structure material) and uranium (actinide). (N.C.)

  2. 1. contribution of the dynamics on the reactions mechanisms in the heavy ions collisions at the intermediary energies (20-100 MeV/A) for the light systems. 2. management of radioactive wastes by new options: nuclear data measurement programme between 20 and 150 MeV; 1. role de la dynamique sur les mecanismes de reactions dans les collisions d'ions lourds aux energies intermediaires (20-100 MeV/A) pour des systemes legers. 2. gestion des dechets radioactifs par des options nouvelles: programme de mesures de donnees nucleaires entre 20 et 150 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Eudes, Ph

    2000-09-22

    The first part concerns the features of emitted charged particles in heavy ions reactions that have been studied in the framework of the semi classical Landau-Vlasov approach for the light system Ar + Al at 65 MeV/nucleon incident energy. The second part is devoted to the radioactive waste management (transmutation), but it was necessary to increase the data banks evaluated in neutrons up to 150-200 MeV and to create a data bank in protons. In the European framework it was decide to focus on three representative elements: lead (spallation target), iron (structure material) and uranium (actinide). (N.C.)

  3. Electron transfer reactions

    CERN Document Server

    Cannon, R D

    2013-01-01

    Electron Transfer Reactions deals with the mechanisms of electron transfer reactions between metal ions in solution, as well as the electron exchange between atoms or molecules in either the gaseous or solid state. The book is divided into three parts. Part 1 covers the electron transfer between atoms and molecules in the gas state. Part 2 tackles the reaction paths of oxidation states and binuclear intermediates, as well as the mechanisms of electron transfer. Part 3 discusses the theories and models of the electron transfer process; theories and experiments involving bridged electron transfe

  4. The single-process biochemical reaction of Rubisco: a unified theory and model with the effects of irradiance, CO₂ and rate-limiting step on the kinetics of C₃ and C₄ photosynthesis from gas exchange.

    Science.gov (United States)

    Farazdaghi, Hadi

    2011-02-01

    Photosynthesis is the origin of oxygenic life on the planet, and its models are the core of all models of plant biology, agriculture, environmental quality and global climate change. A theory is presented here, based on single process biochemical reactions of Rubisco, recognizing that: In the light, Rubisco activase helps separate Rubisco from the stored ribulose-1,5-bisphosphate (RuBP), activates Rubisco with carbamylation and addition of Mg²(+), and then produces two products, in two steps: (Step 1) Reaction of Rubisco with RuBP produces a Rubisco-enediol complex, which is the carboxylase-oxygenase enzyme (Enco) and (Step 2) Enco captures CO₂ and/or O₂ and produces intermediate products leading to production and release of 3-phosphoglycerate (PGA) and Rubisco. PGA interactively controls (1) the carboxylation-oxygenation, (2) electron transport, and (3) triosephosphate pathway of the Calvin-Benson cycle that leads to the release of glucose and regeneration of RuBP. Initially, the total enzyme participates in the two steps of the reaction transitionally and its rate follows Michaelis-Menten kinetics. But, for a continuous steady state, Rubisco must be divided into two concurrently active segments for the two steps. This causes a deviation of the steady state from the transitional rate. Kinetic models are developed that integrate the transitional and the steady state reactions. They are tested and successfully validated with verifiable experimental data. The single-process theory is compared to the widely used two-process theory of Farquhar et al. (1980. Planta 149, 78-90), which assumes that the carboxylation rate is either Rubisco-limited at low CO₂ levels such as CO₂ compensation point, or RuBP regeneration-limited at high CO₂. Since the photosynthesis rate cannot increase beyond the two-process theory's Rubisco limit at the CO₂ compensation point, net photosynthesis cannot increase above zero in daylight, and since there is always respiration at

  5. Analytic catalog for the use of the nuclear physicists; Repertoire analytique a l'usage des physiciens nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Ballini, R.; Barloutaud, R.; Bernas, R.; Chaminade, R.; Cohen, R.; Conjeaud, M.; Cotton, E.; Faraggi, H.; Grjebine, T.; Laboulaye, H. de; Lehmann, P.; Leveque, A.; Levi, C.; Moreau, J.; Naggiar, V.; Olkowsky, J.; Papineau, L.; Papineau, L.; Prugne, P.; Schuhl, C.; Szteinsznaider, D.; Tzara, C.; Valladas, G. [Commissariat a l' Energie Atomique, Saclay(France). Centre d' Etudes Nucleaires; Marty, N.; Renard, G. [College de France, Lab. de Chimie Nucleaire (France)

    1952-07-01

    The problem of the documentation in nuclear physics becomes constantly more complex. Every week brings its share of publications, always more numerous and more varied. To remedy to this problem, we tried, at the Nuclear Physics Services of the CEA, to give to the documentation the character of a collective and systematized work. The present report covers the literature appeared between January 1, 1950 and July 1, 1951. (Volume 1: CEA report number 120; Volume 2: CEA report number 184). (M.B.) [French] Le probleme de la documentation en physique nucleaire devient sans cesse plus complexe. Chaque semaine apporte son lot de publications, toujours plus nombreuses et plus diversifiees. C'est pour essayer de porter remede a cet etat de choses que nous avons essaye, au service de Physique Nucleaire du C.E.A., de donner a la documentation le caractere d'un travail collectif systematise. Le present rapport couvre la litterature parue entre le 1 Janvier 1950 et le 1 Juillet 1951. (Tome 1: Rapport CEA numero 120; Tome 2: Rapport CEA numero 184). (M.B.)

  6. Analytic catalog for the use of the nuclear physicists; Repertoire analytique a l'usage des physiciens nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Ballini, R; Barloutaud, R; Bernas, R; Chaminade, R; Cohen, R; Conjeaud, M; Cotton, E; Faraggi, H; Grjebine, T; Laboulaye, H de; Lehmann, P; Leveque, A; Levi, C; Moreau, J; Naggiar, V; Olkowsky, J; Papineau, L; Papineau, L; Prugne, P; Schuhl, C; Szteinsznaider, D; Tzara, C; Valladas, G [Commissariat a l' Energie Atomique, Saclay(France). Centre d' Etudes Nucleaires; Marty, N; Renard, G [College de France, Lab. de Chimie Nucleaire (France)

    1952-07-01

    The problem of the documentation in nuclear physics becomes constantly more complex. Every week brings its share of publications, always more numerous and more varied. To remedy to this problem, we tried, at the Nuclear Physics Services of the CEA, to give to the documentation the character of a collective and systematized work. The present report covers the literature appeared between January 1, 1950 and July 1, 1951. (Volume 1: CEA report number 120; Volume 2: CEA report number 184). (M.B.) [French] Le probleme de la documentation en physique nucleaire devient sans cesse plus complexe. Chaque semaine apporte son lot de publications, toujours plus nombreuses et plus diversifiees. C'est pour essayer de porter remede a cet etat de choses que nous avons essaye, au service de Physique Nucleaire du C.E.A., de donner a la documentation le caractere d'un travail collectif systematise. Le present rapport couvre la litterature parue entre le 1 Janvier 1950 et le 1 Juillet 1951. (Tome 1: Rapport CEA numero 120; Tome 2: Rapport CEA numero 184). (M.B.)

  7. Study of the chimney produced by an underground nuclear explosion; Etude de la cheminee creee par une explosion nucleaire souterraine

    Energy Technology Data Exchange (ETDEWEB)

    Derlich, S [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    Underground nuclear explosions lead to the formation of a cavity which is roughly of spherical shape. The roof of this cavity is unstable and collapses in most cases, leading to the formation of a chimney. The height and the diameter depend on the energy of the charge and on the nature of the surroundings. The chronology of the various stages can be determined by seismic observations. The interior of the chimney is filled, either partially or completely, with rubble earth. This phenomenon is of great importance as far as the use of nuclear explosions for industrial applications is concerned. (author) [French] Les explosions nucleaires souterraines creent une cavite de forme grossierement spherique. La voute de cette cavite est instable et s'effondre dans la plupart des cas, donnant lieu a la formation d'une cheminee. La hauteur et le diametre sont fonction de l'energie du tir et de la nature du milieu. La chronologie des evenements peut etre determinee par des observations seismiques. L'interieur des cheminees est occupe, en partie ou en totalite, par des eboulis. Ce phenomene presente un grand interet pour l'utilisation des explosions nucleaires a des fins industrielles. (auteur)

  8. Variational Transition State Theory

    Energy Technology Data Exchange (ETDEWEB)

    Truhlar, Donald G. [Univ. of Minnesota, Minneapolis, MN (United States)

    2016-09-29

    This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

  9. General phenomenology of underground nuclear explosions; Phenomenologie generale des explosions nucleaires souterraines

    Energy Technology Data Exchange (ETDEWEB)

    Derlich, S; Supiot, F [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    An essentially qualitatively description is given of the phenomena related to underground nuclear explosions (explosion of a single unit, of several units in line, and simultaneous explosions). In the first chapter are described the phenomena which are common to contained explosions and to explosions forming craters (formation and propagation of a shock-wave causing the vaporization, the fusion and the fracturing of the medium). The second chapter describes the phenomena related to contained explosions (formation of a cavity with a chimney). The third chapter is devoted to the phenomenology of test explosions which form a crater; it describes in particular the mechanism of formation and the different types of craters as a function of the depth of the explosion and of the nature of the ground. The aerial phenomena connected with explosions which form a crater: shock wave in the air and focussing at a large distance, and dust clouds, are also dealt with. (authors) [French] On donne une description essentiellement qualitative des phenomenes lies aux explosions nucleaires souterraines (explosion d'un seul engin, d'engins en ligne et explosions simultanees). Dans un premier chapitre sont decrits les phenomenes communs aux explosions contenues et aux explosions formant un cratere (formation et propagation d'une onde de choc provoquant la vaporisation, la fusion et la fracturation du milieu). Le deuxieme chapitre decrit les phenomenes lies aux tirs contenus (formation d'une cavite et d'une cheminee). Le troisieme chapitre est consacre a la phenomenologie des tirs formant un cratere et decrit notamment le mecanisme de formation et les differents types de crateres en fonction de la profondeur d'explosion et de la nature du terrain. Les phenomenes aeriens lies aux explosions formant un cratere: onde de pression aerienne et focalisation a grande distance, nuages de poussieres, sont egalement abordes. (auteurs)

  10. General theory of the multistage geminate reactions of the isolated pairs of reactants. II. Detailed balance and universal asymptotes of kinetics.

    Science.gov (United States)

    Kipriyanov, Alexey A; Doktorov, Alexander B

    2014-10-14

    The analysis of general (matrix) kinetic equations for the mean survival probabilities of any of the species in a sample (or mean concentrations) has been made for a wide class of the multistage geminate reactions of the isolated pairs. These kinetic equations (obtained in the frame of the kinetic approach based on the concept of "effective" particles in Paper I) take into account various possible elementary reactions (stages of a multistage reaction) excluding monomolecular, but including physical and chemical processes of the change in internal quantum states carried out with the isolated pairs of reactants (or isolated reactants). The general basic principles of total and detailed balance have been established. The behavior of the reacting system has been considered on macroscopic time scales, and the universal long-term kinetics has been determined.

  11. Nuclear Materials Management and its Relationship to Nuclear Safety and Criticality Control; La Gestion des Matieres Nucleaires et ses Rapports avec la Securite Nucleaire et le Controle de la Criticite; Obrashchenie s yadernymi materialami i ego svyaz' s yadernoj bezopasnost'yu i kontrolem nad kritichnost'yu; La Administracion de Materiales Nucleares y sus Relaciones con la Seguridad Nuclear y el Control de la Criticidad

    Energy Technology Data Exchange (ETDEWEB)

    Tingey, F. H. [Phillips Petroleum Company, Idaho Falls, ID (United States)

    1966-02-15

    dictated by the technical considerations and familiar with the operational limitations. The administrative problems are solved through procedural restrictions placed by the supervisor. The NMM office can be most valuable in further support to the supervisor in these activities. The primary responsibility of this office is to alert responsible supervision to potentially hazardous situations as indicated either from information made available through the routine processing of accountability data or from material balance calculations. Any information pertaining to criticality studies as requested from the NMM office must be accurate and precise. A vigorous inventory management policy must be pursued to lessen the problems presented by accumulation of fissile materials. Internal audit by the NMM staff of inventory holdings can also serve to verify adherence to safeguard procedures. A vigorous orientation programme can be implemented by the NMM staff in its dealing with those individuals handling nuclear materials to make them more aware of the hazards involved. The integration of the NMM group into the general criticality safeguard problems at the NRT and has provided an effective system for assisting the line supervision in discharging this very important responsibility. (author) [French] Il est essentiel pour tous ceux qui travaillent dans l'industrie nucleaire de savoir comment eviter que des matieres nucleaires ne se trouvent rassemblees en quantites, selon une geometrie ou dans un milieu tels qu'elles puissent donner lieu a une reaction neutronique en chaine. Ceci interesse tout particulierement ceux qui, dans l'exercice de leurs fonctions, sont responsables de la manipulation, du transfert et de l'entreposage des matieres fissiles. Ces memes personnes participent au systeme de gestion des matieres nucleaires. Elles ont au premier chef la responsabilite de fournir et de recevoir les donnees comptables par l'intermediaire du service de gestion des matieres nucleaires

  12. Interpretation of some (p,n), (n,p), and (3He, p) reactions by means of the statistical multistep compound emission theory

    International Nuclear Information System (INIS)

    Bonetti, R.; Milazzo, L.C.; Melanotte, M.

    1983-01-01

    A number of (p,n), (n,p), and ( 3 He, p) reactions have been interpreted on the basis of the statistical multistep compound emission mechanism. Good agreement with experiment is found both in spectrum shape and in the value of the coherence widths

  13. The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Cerri, Isotta; Bligaard, Thomas

    2014-01-01

    We present first principle investigation of the influence of platinum nanoparticle shape and size on the oxygen reduction reaction activity. We compare the activities of nanoparticles with specific shapes (tetrahedron, octahedron, cube and truncated octahedron) with that of equilibrium particle s...

  14. 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.

  15. Analytical transport network theory to guide the design of 3-D microstructural networks in energy materials: Part 1. Flow without reactions

    Science.gov (United States)

    Cocco, Alex P.; Nakajo, Arata; Chiu, Wilson K. S.

    2017-12-01

    We present a fully analytical, heuristic model - the "Analytical Transport Network Model" - for steady-state, diffusive, potential flow through a 3-D network. Employing a combination of graph theory, linear algebra, and geometry, the model explicitly relates a microstructural network's topology and the morphology of its channels to an effective material transport coefficient (a general term meant to encompass, e.g., conductivity or diffusion coefficient). The model's transport coefficient predictions agree well with those from electrochemical fin (ECF) theory and finite element analysis (FEA), but are computed 0.5-1.5 and 5-6 orders of magnitude faster, respectively. In addition, the theory explicitly relates a number of morphological and topological parameters directly to the transport coefficient, whereby the distributions that characterize the structure are readily available for further analysis. Furthermore, ATN's explicit development provides insight into the nature of the tortuosity factor and offers the potential to apply theory from network science and to consider the optimization of a network's effective resistance in a mathematically rigorous manner. The ATN model's speed and relative ease-of-use offer the potential to aid in accelerating the design (with respect to transport), and thus reducing the cost, of energy materials.

  16. A mathematical model for cost of maritime transport. Application to competitiveness of nuclear vessels; Modele mathematique du cout de transport maritime application a la competitivite du navire nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Dorval, C [Commissariat a l' Energie Atomique, 75 - Paris (France)

    1966-05-01

    In studying the competitiveness of a nuclear merchant vessel, economic assessments in terms of figures were discarded in favor of a simplified model, which gives a clearer idea of the mechanism of the comparison between alternative vessels and the particular influence of each parameter. An expression is formulated for the unit cost per ton carried over a given distance as a function of the variables (speed and deadweight tonnage) and is used to determine the optima for conventional and nuclear vessels. To represent the freight market involved in the optimization studies, and thus in the competitiveness computation, two cases are taken into account: the tonnage to be carried annually is limited, and the tonnage to be carried annually is not limited. In both cases the optima are calculated and compared for a conventional and a nuclear vessel. Competitiveness curves are plotted as a function of the ratios of nuclear and conventional fuel costs and nuclear and conventional marginal power costs. These curves express the limiting values of the above two ratios for which the transport costs of the nuclear and conventional vessels are equal. The competitiveness curves vary considerably according to the hypothesis adopted for the freight market and the limit of tonnage carried annually. (author) [French] Pour etudier la competitivite du navire marchand nucleaire, plutot que de nous livrer a des evaluations economiques chiffrees, discutables dans l'etat actuel des etudes, nous utilisons un modele simplifie permettant de mieux saisir le mecanisme de la comparaison des navires et l'influence particuliere de chaque parametre. Nous etablissons une expression du cout unitaire de la tonne transportee sur un parcours donne en fonction des variables vitesse et port en lourd. Et nous l'utilisons pour determiner les optima des navires classiques et nucleaires. Pour representer le marche du fret qui intervient dans les etudes d'optimisation, et donc dans la recherche de la

  17. The decommissioning of nuclear facilities; Le demantelement des installations nucleaires de base

    Energy Technology Data Exchange (ETDEWEB)

    Niel, J.Ch.; Rieu, J.; Lareynie, O.; Delrive, L.; Vallet, J.; Girard, A.; Duthe, M.; Lecomte, C.; Rozain, J.P.; Nokhamzon, J.G.; Davoust, M.; Eyraud, J.L.; Bernet, Ph.; Velon, M.; Gay, A.; Charles, Th.; Leschaeva, M.; Dutzer, M.; Maocec, Ch.; Gillet, G.; Brut, F.; Dieulot, M.; Thuillier, D.; Tournebize, F.; Fontaine, V.; Goursaud, V.; Birot, M.; Le Bourdonnec, Th.; Batandjieva, B.; Theis, St.; Walker, St.; Rosett, M.; Cameron, C.; Boyd, A.; Aguilar, M.; Brownell, H.; Manson, P.; Walthery, R.; Wan Laer, W.; Lewandowski, P.; Dorms, B.; Reusen, N.; Bardelay, J.; Damette, G.; Francois, P.; Eimer, M.; Tadjeddine, A.; Sene, M.; Sene, R

    2008-11-15

    ,; the fifth part presents the external points of view on dismantling with: the decommissioning of Saint-Laurent A, as seen by the local information committee, decommissioning: the urge for a public consultation, an evaluation of the work of the 'conseil superieur de la surete et de linformation nucleaire' (C.S.S.I.N.) - a consultative body dealing with information in the field of nuclear safety) on the issue of decommissioning basic nuclear installations, monitoring the decommissioning of nuclear facilities and examining applications. (N.C.)

  18. LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

    Science.gov (United States)

    Radhakrishnan, Krishnan

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

  19. Density functional theory studies on electronic properties of thiophene s oxides as aromatic dienophiles for reactivity prediction in diels-alder reactions

    International Nuclear Information System (INIS)

    Banjo, S.

    2013-01-01

    The reactivity of thiophene S-oxides was discussed with special emphasis on the use of thiophene S-oxides as dienophiles in Diels-Alder type reactions. The omega values obtained for thiophene S-oxide (TO) with electron-donating group (-CH/sub 3/) increased the nucleophilicity power whereas substitution with electron-withdrawing groups (such as -NO/sub 2/ and -CO/sub 2/CH/sub 2/CH/sub 3/) increased the electrophilicity power, indicating an increase of reactivity towards a nucleophiles. The higher the value of delta omega the more favourable the D-A process, therefore apart from (4+2) addition reactions of these TO as diene with the typical dienophiles like 1,2-dicyanoethene and 1,2-dicyanoethene, it could be possible for TO with strong electron withdrawing substituents to serve as dienophile, e.g. heterocycles Ie and If. Also, from the value of delta omega heterocycle 1d could involve in (4+2) addition reactions with heterocyles 1e and If. (author)

  20. Statistical treatment of data. Application to nuclear electronics; Traitement des informations en regime statistique. Applications a l'electronique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-07-01

    In this report the data of probability calculations are applied to the analyses of counting losses in experiments on chance events encountered in nuclear physics. The distribution of time intervals according to Poisson's law is studied and various applications of this are given: calculation of counting losses on a scale preceded by a fast de-multiplying circuit, decrease of the counting rate on the multichannel selectors, recording of statistical distribution phenomena on magnetic bands. (author) [French] Ce rapport applique les donnees du calcul des probabilites a l'analyse des pertes de comptage dans les experiences sur des evenements aleatoires rencontres en physique nucleaire. La distribution des intervalles de temps suivant une loi de Poisson est etudiee et differentes applications en sont donnees: calcul des pertes de comptage sur une echelle precedee d'un circuit de demultiplication rapide, diminution du taux de comptage sur les selecteurs multicanaux, enregistrement de phenomenes a distribution statistique sur bandes magnetiques. (auteur)

  1. Economic consequences of the Swiss 'Sortir du nucleaire' and 'Moratoire-plus' popular initiatives - Analysis using a balanced model

    International Nuclear Information System (INIS)

    Mueller, A.; Wickart, M.; Van Nieuwkoop, R.

    2001-01-01

    This article is a short version of the ENET number 210359. This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Sortir du nucleaire' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratoire-plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects

  2. Dosimeter calibration facilities and methods at the Radiation Measurement Laboratory of the Centre d'etudes nucleaires, Grenoble

    International Nuclear Information System (INIS)

    Choudens, H. de; Herbaut, Y.; Haddad, A.; Giroux, J.; Rouillon, J.; CEA Centre d'Etudes Nucleaires de Grenoble, 38

    1975-01-01

    At the Centre d'etudes nucleaires, Grenoble, the Radiation Measurement Laboratory, which forms part of the Environmental Protection and Research Department, serves the entire Centre for purposes of dosimetry and the calibration of dose meters. The needs of radiation protection are such that one must have facilities for checking periodically the calibration of radiation-monitoring instruments and developing special dosimetry techniques. It was thought a good idea to arrange for the dosimetry and radiation protection team to assist other groups working at the Centre - in particular, the staff of the biology and radiobiology laboratories - and also bodies outside the framework of the French Commissariat a l'energie atomique. Thus, technical collaboration has been established with, for example, Grenoble's Centre hospitalier universitaire (university clinic), which makes use of the facilities and skills available at the Radiation Measurement Laboratory for solving special dosimetry problems. With the Laboratory's facilities it is possible to calibrate dose meters for gamma, beta and neutron measurements

  3. Using item response theory to investigate the structure of anticipated affect: do self-reports about future affective reactions conform to typical or maximal models?

    OpenAIRE

    Zampetakis, Leonidas A.; Lerakis, Manolis; Kafetsios, Konstantinos; Moustakis, Vassilis

    2015-01-01

    In the present research we used item response theory (IRT) to examine whether effective predictions (anticipated affect) conforms to a typical (i.e., what people usually do) or a maximal behavior process (i.e., what people can do). The former, correspond to non-monotonic ideal point IRT models whereas the latter correspond to monotonic dominance IRT models. A convenience, cross-sectional student sample (N=1624) was used. Participants were asked to report on anticipated positive and negative a...

  4. Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

    Science.gov (United States)

    Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

    2011-07-01

    The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

  5. Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories

    Science.gov (United States)

    Shiroudi, Abolfazl; Zahedi, Ehsan; Oliaey, Ahmad Reza; Deleuze, Michael S.

    2017-03-01

    The thermal decomposition kinetics of 2-chloroethylsilane and derivatives in the gas phase has been studied computationally using density functional theory, along with various exchange-correlation functionals (UM06-2x and ωB97XD) and the aug-cc-pVTZ basis set. The calculated energy profile has been supplemented with calculations of kinetic rate constants under atmospheric pressure and in the fall-off regime, using transition state theory (TST) and statistical Rice-Ramsperger-Kassel-Marcus (RRKM) theory. Activation energies and rate constants obtained using the UM06-2x/aug-cc-pVTZ approach are in good agreement with the experimental data. The decomposition of 2-chloroethyltriethylsilane species into the related products [C2H4 + Et3SiCl] is characterized by 6 successive structural stability domains associated to the sequence of catastrophes C8H19SiCl: 6-C†FCC†[FF]-0: C6H15SiCl + C2H4. Breaking of Si-C bonds and formation of Si-Cl bonds occur in the vicinity of the transition state.

  6. Exploration of the Singlet O2 Oxidation of 8-Oxoguanine by Guided-Ion Beam Scattering and Density Functional Theory: Changes of Reaction Intermediates, Energetics, and Kinetics upon Protonation/Deprotonation and Hydration.

    Science.gov (United States)

    Sun, Yan; Lu, Wenchao; Liu, Jianbo

    2017-02-09

    8-Oxo-7,8-dihydro-2'-deoxyguanosine (8-oxodGuo) is one of the most common DNA lesions resulting from reactive oxygen species and ionizing radiation, and is involved in mutagenesis, carcinogenesis, and cell death. Notably, 8-oxodGuo is more reactive toward singlet (a 1 Δ g ) O 2 than the undamaged guanosine, and the lesions arising from the secondary oxidation of 8-oxodGuo are more mutagenic. Herein the 1 O 2 oxidation of free base 8-oxoguanine (8-oxoG) was investigated at different initial conditions including protonated [8-oxoG + H] + , deprotonated [8-oxoG - H] - , and their monohydrates. Experiment was carried out on a guided-ion beam scattering tandem mass spectrometer. Measurements include the effects of collision energy (E col ) on reaction cross sections over a center-of-mass E col range from 0.1 to 0.5 eV. The aim of this study is to quantitatively probe the sensitivity of the early stage of 8-oxoG oxidation to ionization and hydration. Density functional theory and Rice-Ramsperger-Kassel-Marcus calculations were performed to identify the intermediates and the products along reaction pathways and locate accessible reaction potential energy surfaces, and to rationalize reaction outcomes from energetic and kinetic points of view. No product was observed for the reaction of [8-oxoG + H] + ·W 0,1 (W = H 2 O) because insurmountable barriers block the addition of 1 O 2 to reactant ions. Neither was [8-oxoG - H] - reactive with 1 O 2 , in this case due to the rapid decay of transient intermediates to starting reactants. However, the nonreactivity of [8-oxoG - H] - was inverted by hydration; as a result, 4,5-dioxetane of [8-oxoG - H] - was captured as the main oxidation product. Reaction cross section for [8-oxoG - H] - ·W + 1 O 2 decreases with increasing E col and becomes negligible above 0.3 eV, indicating that the reaction is exothermic and has no barriers above reactants. The contrasting oxidation behaviors of [8-oxoG + H] + ·W 0,1 and [8-oxoG - H] - ·W 0

  7. Heavy ion transfer reactions

    International Nuclear Information System (INIS)

    Weisser, D.C.

    1977-06-01

    To complement discussions on the role of γ rays in heavy ion induced reactions, the author discusses the role played by particle detection. Transfer reactions are part of this subject and are among those in which one infers the properties of the residual nucleus in a reaction by observing the emerging light nucleus. Inelastic scattering ought not be excluded from this subject, although no particles are transferred, because of the role it plays in multistep reactions and in fixing O.M. parameters describing the entrance channel of the reaction. Heavy ion transfer reaction studies have been under study for some years and yet this research is still in its infancy. The experimental techniques are difficult and the demands on theory rigorous. One of the main products of heavy ion research has been the thrust to re-examine the assumptions of reaction theory and now include many effects neglected for light ion analysis. This research has spurred the addition of multistep processes to simple direct processes and coupled channel calculations. (J.R.)

  8. Complete active space second order perturbation theory (CASPT2) study of N({sup 2}D) + H{sub 2}O reaction paths on D{sub 1} and D{sub 0} potential energy surfaces: Direct and roaming pathways

    Energy Technology Data Exchange (ETDEWEB)

    Isegawa, Miho; Liu, Fengyi [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Maeda, Satoshi [Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Morokuma, Keiji, E-mail: morokuma@fukui.kyoto-u.ac.jp [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2014-10-21

    We report reaction paths starting from N({sup 2}D) + H{sub 2}O for doublet spin states, D{sub 0} and D{sub 1}. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H{sub 2}ON → H–O(H)N → H–HON → NO({sup 2}Π) + H{sub 2}, (2) cis-HNOH → HNO–H → H–HNO → NO + H{sub 2}, (3) H{sub 2}NO → H–HNO → HNO–H → trans-HNOH, are confirmed on the D{sub 0} surface.

  9. Contribution to the study of {beta} disintegration and of nuclear structure using experiments on certain {beta}-{gamma} cascades: 198{sub Au}, 86{sub Rb}, 170{sub Tm}; Contribution a l'etude de la desintegration beta et a l'etude de la structure nucleaire a l'aide d'experiences sur certaines cascades beta-gamma: 198{sub Au}, 86{sub Rb}, 170{sub Tm}

    Energy Technology Data Exchange (ETDEWEB)

    Lachkar, J. [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes; Paris-11 Univ., fabulte des Sciences 91 - Orsay (France)

    1969-07-01

    {beta}{gamma} directional angular correlations and shapes of inner beta spectra leading to the first excited level of the final nucleus enable one to determine the nuclear matrix elements typical of the {beta} transition. In the three observed first forbidden cases: {sup 170}Tm, {sup 86}Rb, {sup 198}Au, these matrix elements do not confirm the independent shell model theory. Other hypotheses are then suggested and discussed. (author) [French] Les experiences de correlation angulaire {beta}{gamma} et l'etude du spectre {beta} conduisant au premier niveau excite du noyau final permettent de determiner les elements de matrices nucleaires caracteristiques de cette transition. Dans les trois cas etudies (transitions une fois interdites): {sup 170}Tm, {sup 86}Rb, {sup 198}Au, ces elements de matrices ne peuvent etre retrouves a l'aide du modele en couches et a particules independantes. D'autres hypotheses sont alors emises et discutees. (auteur)

  10. Contribution to the study of {beta} disintegration and of nuclear structure using experiments on certain {beta}-{gamma} cascades: 198{sub Au}, 86{sub Rb}, 170{sub Tm}; Contribution a l'etude de la desintegration beta et a l'etude de la structure nucleaire a l'aide d'experiences sur certaines cascades beta-gamma: 198{sub Au}, 86{sub Rb}, 170{sub Tm}

    Energy Technology Data Exchange (ETDEWEB)

    Lachkar, J [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes; Paris-11 Univ., fabulte des Sciences 91 - Orsay (France)

    1969-07-01

    {beta}{gamma} directional angular correlations and shapes of inner beta spectra leading to the first excited level of the final nucleus enable one to determine the nuclear matrix elements typical of the {beta} transition. In the three observed first forbidden cases: {sup 170}Tm, {sup 86}Rb, {sup 198}Au, these matrix elements do not confirm the independent shell model theory. Other hypotheses are then suggested and discussed. (author) [French] Les experiences de correlation angulaire {beta}{gamma} et l'etude du spectre {beta} conduisant au premier niveau excite du noyau final permettent de determiner les elements de matrices nucleaires caracteristiques de cette transition. Dans les trois cas etudies (transitions une fois interdites): {sup 170}Tm, {sup 86}Rb, {sup 198}Au, ces elements de matrices ne peuvent etre retrouves a l'aide du modele en couches et a particules independantes. D'autres hypotheses sont alors emises et discutees. (auteur)

  11. Some fundamental aspects of boiling in nuclear reactors; Quelques aspects fondamentaux de l'ebullition dans les reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Mondin, H; Lavigne, P; Semeria, R [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1964-07-01

    The main results obtained at Grenoble during the last four years in the field of boiling mechanisms and related phenomena in nuclear reactors are reported. 1 - Observation Of Boiling: By the use of photography and ultrafast cinematography (8000 frames per second maximum), boiling in a vessel or a tube was observed up to 140 kg/cm{sup 2}. The populations of bubble-generating seeds (sites) were counted, and a correlation established giving their number per unit of surface area as a function of the thermal flux and the pressure. The diameter of the bubbles breaking of from the wall was studied up to 140 kg/cm{sup 2}: three types of bubble have been shown to exist: - those in equilibrium, their diameter following the formula of Fritz and Ende, - bubbles found by boiling, the diameters of which decrease rapidly with the pressure (1/100 mm to 140 kg/cm{sup 2}), - the coalescences which appear in saturated liquid above 15 W/cm{sup 2}, their proportion being independent of the pressure. Strioscopic observations were made of the movements of the thermal film associated with the generation of the seeds, at the initiation and condensation of the bubbles, the mechanisms responsible for the highly efficient heat transfer could thus be defined. 2 - Pressure Losses In Two-Phase Flow: A physical model of the continuous variation of the free space content in a boiling channel has been proposed by means of which the pressure losses can be calculated without invoking a break in the coefficient of friction when free boiling begins. Agreement between theory and experiment is satisfactory. The various forms which total pressure loss in a boiling tube may present as a function of flow rate have been studied. Special features are observed at very low and very high speeds. 3 - Burn-Out: Under steady operating conditions, it is shown that in a uniformly heated channel the burn-out flux as a function of output rate is generally independent of the length. When burn-out is a result of output

  12. Reaction schemes of immunoanalysis

    International Nuclear Information System (INIS)

    Delaage, M.; Barbet, J.

    1991-01-01

    The authors apply a general theory for multiple equilibria to the reaction schemes of immunoanalysis, competition and sandwich. This approach allows the manufacturer to optimize the system and provide the user with interpolation functions for the standard curve and its first derivative as well, thus giving access to variance [fr

  13. Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(η6- arene)(en)Cl]+ complexes: Density functional theory computational study

    Science.gov (United States)

    Chval, Zdeněk; Futera, Zdeněk; Burda, Jaroslav V.

    2011-01-01

    The hydration process for two Ru(II) representative half-sandwich complexes: Ru(arene)(pta)Cl2 (from the RAPTA family) and [Ru(arene)(en)Cl]+ (further labeled as Ru_en) were compared with analogous reaction of cisplatin. In the study, quantum chemical methods were employed. All the complexes were optimized at the B3LYP/6-31G(d) level using Conductor Polarizable Continuum Model (CPCM) solvent continuum model and single-point (SP) energy calculations and determination of electronic properties were performed at the B3LYP/6-311++G(2df,2pd)/CPCM level. It was found that the hydration model works fairly well for the replacement of the first chloride by water where an acceptable agreement for both Gibbs free energies and rate constants was obtained. However, in the second hydration step worse agreement of the experimental and calculated values was achieved. In agreement with experimental values, the rate constants for the first step can be ordered as RAPTA-B > Ru_en > cisplatin. The rate constants correlate well with binding energies (BEs) of the Pt/Ru-Cl bond in the reactant complexes. Substitution reactions on Ru_en and cisplatin complexes proceed only via pseudoassociative (associative interchange) mechanism. On the other hand in the case of RAPTA there is also possible a competitive dissociation mechanism with metastable pentacoordinated intermediate. The first hydration step is slightly endothermic for all three complexes by 3-5 kcal/mol. Estimated BEs confirm that the benzene ligand is relatively weakly bonded assuming the fact that it occupies three coordination positions of the Ru(II) cation.

  14. Hadron reaction mechanisms

    International Nuclear Information System (INIS)

    Collins, P.D.B.; Martin, A.D.

    1982-01-01

    The mechanism of hadron scattering at high energies are reviewed in such a way as to combine the ideas of the parton model and quantum chromodynamics (QCD) with Regge theory and phenomenology. After a brief introduction to QCD and the basic features of hadron scattering data, scaling and the dimensional counting rules, the parton structure of hadrons, and the parton model for large momentum transfer processes, including scaling violations are discussed. Hadronic jets and the use of parton ideas in soft scattering processes are examined, attention being paid to Regge theory and its applications in exclusive and inclusive reactions, the relationship to parton exchange being stressed. The mechanisms of hadron production which build up cross sections, and hence the underlying Regge singularities, and the possible overlap of Regge and scaling regions are discussed. It is concluded that the key to understanding hadron reaction mechanisms seems to lie in the marriage of Regge theory with QCD. (author)

  15. Using item response theory to investigate the structure of anticipated affect: do self-reports about future affective reactions conform to typical or maximal models?

    Science.gov (United States)

    Zampetakis, Leonidas A; Lerakis, Manolis; Kafetsios, Konstantinos; Moustakis, Vassilis

    2015-01-01

    In the present research, we used item response theory (IRT) to examine whether effective predictions (anticipated affect) conforms to a typical (i.e., what people usually do) or a maximal behavior process (i.e., what people can do). The former, correspond to non-monotonic ideal point IRT models, whereas the latter correspond to monotonic dominance IRT models. A convenience, cross-sectional student sample (N = 1624) was used. Participants were asked to report on anticipated positive and negative affect around a hypothetical event (emotions surrounding the start of a new business). We carried out analysis comparing graded response model (GRM), a dominance IRT model, against generalized graded unfolding model, an unfolding IRT model. We found that the GRM provided a better fit to the data. Findings suggest that the self-report responses to anticipated affect conform to dominance response process (i.e., maximal behavior). The paper also discusses implications for a growing literature on anticipated affect.

  16. Some aspects of the nuclear fission process; Quelques aspects du processus de fission nucleaire

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    In the following report one can find first a short general view on the present situation of our knowledge concerning the nuclear fission process, namely on the nucleus going through the saddle-point. Then there are some aspects connected with the excitation energy of the fissioning nucleus. The measurements made at Saclay on the fast neutron fission cross-section of U{sup 233}, U{sup 235}, Pu{sup 239}, U{sup 238} are described at the beginning of this work. It appears that for U{sup 233} there is some characteristic shape modulation of the cross-section curve, in relation with the collective excited state of the deformed nucleus at the saddle-point. Good evidence of this is also given by the study of the relative fission rate with emission of long-range particles; it appears also that this ternary fission rate does not change substantially for neutron between thermal energy and 2 MeV, but that is very lower for the compound nucleus U{sup 239} than for even-even compound nuclei. At the end there are some experiments on the strong 4,5 MeV gamma-ray originated by slow neutron absorption in U{sup 235}. Time-of-flight device is used to establish that this 4,5 MeV gamma-ray seems mostly connected with radiative capture. (author) [French] Le present travail debute par un apercu de l'etat actuel de nos connaissances sur le processus de fission nucleaire, notamment sur le passage par le point-seuil. Puis sont evoques des aspects lies au niveau d'energie d'excitation auquel est porte le noyau qui subit la fission. Les mesures de sections efficaces de fission induite dans {sup 233}U, {sup 235}U, {sup 239}Pu et {sup 238}U par des neutrons rapides effectuees a Saclay sont decrites en premier lieu; elles font apparaitre pour {sup 233}U une ondulation caracteristique du role des etats collectifs d'excitation du noyau deforme au point-seuil. Des experiences sur la fission avec emission de particules de long parcours confirment cet aspect tout en demontrant que la frequence

  17. Cooperation in the Event of Nuclear Accidents; Cooperation en Matiere d'Accidents Nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Bresson, G. [CEA, Centre d' etudes nucleaires, de Fontenay-aux-Roses (France)

    1969-10-15

    This paper is concerned only with the action to be taken in respect of an individual directly affected by an accident and not with the more general measures relating to the population as a whole. Keeping the same sequence of ideas, the paper deals with nuclear establishments and cites criteria for classifying them; hence only the relationship between the establishment and the hospital, and between the radiation protection experts and medical personnel, is discussed. The complex organization of emergency measures, reception of the victim of the accident, and the treatment possibly required should be based on standard practice and published material, both national and international, allowance being made for the characteristics of each sector. A ''flexible'' plan of co-ordination is given as an illustration. Action must be taken in such cases at the site of the accident, inside and outside the establishment, and above all at the hospital. All categories of persons are involved in the process, i.e. fellow-workers, management, specialized services, and medical personnel, each with their own part to play. The manpower and equipment brought into service therefore vary, and depend upon the internal and external relations maintained by the establishment. The measures envisaged should provide for the transport, reception and treatment of those involved in the accident. An existing organization of this kind is described as an illustration. Finally, no action can be of value without full knowledge of the facts and thorough training of the personnel. Some clearly defined ideas on the.subject are considered under this heading. (author) [French] Le memoire ne traite que de la conduite a tenir envers un accidente et non du probleme, plus general, des mesures relatives a une population. Dans le meme ordre d'idees, l'etude porte sur les etablissements nucleaires et leurs criteres de classement; il ne s'agit donc que des liaisons entre retablissement et l'hopital et entre les

  18. Introduction to time reversal theory

    International Nuclear Information System (INIS)

    Henley, E.M.

    1987-01-01

    Theory and reaction mechanisms relevant to time reversal invariance are reviewed. Consequences of time reversal invariance are presented under the headings of CP tests, electromagnetic moments, weak emissions or absorptions, and scattering reactions. 8 refs., 4 figs

  19. Roads leading to roam. Role of triple fragmentation and of conical intersections in photochemical reactions: experiments and theory on methyl formate.

    Science.gov (United States)

    Tsai, Po-Yu; Chao, Meng-Hsuan; Kasai, Toshio; Lin, King-Chuen; Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo

    2014-02-21

    The exploration of alternative roads that open to molecules with sufficient energy to yield different products permits prediction and eventually control of the outcomes of chemical reactions. Advanced imaging techniques for monitoring laser-induced photodissociation are here combined with dynamical simulations, involving ample sets of classical trajectories generated on a quantum chemical potential energy surface. Methyl formate, HCOOCH3, is photodissociated at energies near the triple fragmentation threshold into H, CO and OCH3. Images of velocity and rotational distributions of CO exhibit signatures of alternative routes, such as those recently designated as transition-state vs. roaming-mediated. Furthermore, a demonstration of the triple fragmentation route is given, and also confirmed by H-atom product imaging and FTIR time-resolved spectra of the intermediate HCO radical. In addition, the relevance of nonadiabatic transitions promoted by a conical intersection is clarified by simulations as the privileged "reactivity funnel" of organic photochemistry, whereby the outcomes of molecular photoexcitation are delivered to electronic ground states.

  20. Using item response theory to investigate the structure of anticipated affect: Do self-reports about future affective reactions conform to typical or maximal models?

    Directory of Open Access Journals (Sweden)

    Leonidas A Zampetakis

    2015-09-01

    Full Text Available In the present research we used item response theory (IRT to examine whether effective predictions (anticipated affect conforms to a typical (i.e., what people usually do or a maximal behavior process (i.e., what people can do. The former, correspond to non-monotonic ideal point IRT models whereas the latter correspond to monotonic dominance IRT models. A convenience, cross-sectional student sample (N=1624 was used. Participants were asked to report on anticipated positive and negative affect around a hypothetical event (emotions surrounding the start of a new business. We carried out analysis comparing Graded Response Model (GRM, a dominance IRT model, against Generalized Graded Unfolding Model (GGUM, an unfolding IRT model. We found that the GRM provided a better fit to the data. Findings suggest that the self-report responses to anticipated affect conform to dominance response process (i.e. maximal behavior. The paper also discusses implications for a growing literature on anticipated affect.

  1. Density functional theory studies on the solvent effects in Al(H2O)63+ water-exchange reactions: the number and arrangement of outer-sphere water molecules.

    Science.gov (United States)

    Liu, Li; Zhang, Jing; Dong, Shaonan; Zhang, Fuping; Wang, Ye; Bi, Shuping

    2018-03-07

    Density functional theory (DFT) calculations combined with cluster models are performed at the B3LYP/6-311+G(d,p) level for investigating the solvent effects in Al(H 2 O) 6 3+ water-exchange reactions. A "One-by-one" method is proposed to obtain the most representative number and arrangement of explicit H 2 Os in the second hydration sphere. First, all the possible ways to locate one explicit H 2 O in second sphere (N m ' = 1) based on the gas phase structure (N m ' = 0) are examined, and the optimal pathway (with the lowest energy barrier) for N m ' = 1 is determined. Next, more explicit H 2 Os are added one by one until the inner-sphere is fully hydrogen bonded. Finally, the optimal pathways with N m ' = 0-7 are obtained. The structural and energetic parameters as well as the lifetimes of the transition states are compared with the results obtained with the "Independent-minimum" method and the "Independent-average" method, and all three methods show that the pathway with N m ' = 6 may be representative. Our results give a new idea for finding the representative pathway for water-exchange reactions in other hydrated metal ion systems.

  2. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

    2017-07-06

    While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, such sites are likely also reactive to O2, possibly serving as the ORR active sites in the synthesized materials.

  3. Department of Nuclear Reactions: Overview

    International Nuclear Information System (INIS)

    Rusek, K.

    2001-01-01

    Full text: The last year of the twentieth-century was productive for our Department. Although the name of the Department suggests that we are all involved in investigations of nuclear reactions, in fact our activities are spread over three major domains: nuclear, atomic and material physics. Some of the projects we were involved in the last year have been realized using national facilities and accelerators, like the Van de Graaff accelerator of our Department at 69 Hoza Street, Warsaw Cyclotron U-200P of Warsaw University, and compact C30 cyclotron of our Institute at Swierk. Other projects were done abroad, using facilities of the Gesellschaft fuer Schwerionenforschung in Darmstadt, Institute de Physique Nucleaire at Orsay, and Universitaet Erlangen-Nuernberg in Erlangen. We carried out our work in close collaborations with physicists from many laboratories, Polish and foreign. - Low energy nuclear reactions. In collaboration with scientists from Ukraine experiments, using heavy ion beam provided by the Warsaw Cyclotron, were started. The aim of the experiments is to study nuclear reactions leading to the exotic light nuclei in exit channels and energy dependence of the nucleus - nucleus interaction. Efforts were made to develop a multistep direct model of nuclear reactions. In the model contributions due to the low energy collective excitations were taken into account. Good agreement with the experimental data was achieved. - Multifragmentation of relativistic heavy ions. ALADIN Collaboration studied multifragmentation reactions induced by relativistic heavy ions. The main activities of our scientists concentrated on an upgrade of the detecting system in order to replace photo multipliers with large area avalanche photodiodes in the central section of the TOF-wall. Some tests of the photodiodes manufactured by Advanced Photonix Inc. were performed using standard β - and γ-sources. - Structure of a nucleon. Decay properties of the Roper resonance were studied. A

  4. Density functional theory analysis of the reaction pathway for methane oxidation to acetic acid catalyzed by Pd2+ in sulfuric acid.

    Science.gov (United States)

    Chempath, Shaji; Bell, Alexis T

    2006-04-12

    Density functional theory has been used to investigate the thermodynamics and activation barriers associated with the direct oxidation of methane to acetic acid catalyzed by Pd2+ cation in concentrated sulfuric acid. Pd2+ cations in such solutions are ligated by two bisulfate anions and by one or two molecules of sulfuric acid. Methane oxidation is initiated by the addition of CH4 across one of the Pd-O bonds of a bisulfate ligand to form Pd(HSO4)(CH3)(H2SO4)2. The latter species will react with CO to produce Pd(HSO4)(CH3CO)(H2SO4)2. The most likely path to the final products is found to be via oxidation of Pd(HSO4)(CH3)(H2SO4)2 and Pd(HSO4)(CH3CO)(H2SO4)2 to form Pd(eta2-HSO4)(HSO4)2(CH3)(H2SO4) and Pd(eta2-HSO4)(HSO4)2(CH3CO)(H2SO4), respectively. CH3HSO4 or CH3COHSO4 is then produced by reductive elimination from the latter two species, and CH(3)COOH is then formed by hydrolysis of CH3COHSO4. The loss of Pd2+ from solution to form Pd(0) or Pd-black is predicted to occur via reduction with CO. This process is offset, though, by reoxidation of palladium by either H2SO4 or O2.

  5. Nuclear developments at the international inter govern mental level (1961); Developpements nucleaires sur le plan international intergouvernemental (1961)

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    The United Nations organisation and nuclear energy rose simultaneously, in 1945, to occupy an important place in the public eye. The spiritual succession of the League of Nations which had foundered during the war was taken up by the new organisation which sought to implant its political ideal in a more tangible reality, so that it might thereby be inspired by concrete and substantial objectives. This is one of the reasons for the existence of the dozen specialized agencies created by the family of the United Nations and dealing with Health, Culture, Agriculture, Finance, etc. Nuclear energy is one of these techniques. Becoming suddenly an important power factor and exploiting for itself the prestige of Science, it became the favorite domain for the growth of this new spirit, as much in its universal form in 1945 as in its more regional form which it was later to adopt. The achievements are numerous and of varying importance; they deserve te be studied carefully. (author) [French] L'organisation des Nations Unies et le nucleaire ont ete places simultanement, en 1945, au premier plan de la scene mondiale. La Societe des Nations ayant sombre pendant la guerre, son heritage spirituel fut recueilli par la nouvelle organisation qui chercha a enraciner son ideal politique dans une realite plus materielle, de facon a y puiser une nourriture concrete et substantielle. C'est une des raisons d'existence de la douzaine d'institutions specialisees gravitant dans la famille des Nations Unies et s'occupant de Sante, de Culture, d'Agriculture, de Finances, etc. Le nucleaire est l'une de ces techniques. Devenu soudainement un facteur primordial de puissance, Cristallisant a son benefice le prestige de la Science, c'etait un terrain de predilection pour le developpement du nouvel esprit, aussi bien sous la forme universelle de 1945, que sous les formes regionales qui ont vu le jour ensuite. Les travaux realises que nombreux, d'importance tres inegale. Ils meritent qu'on les examine

  6. Nuclear developments at the international inter govern mental level (1961); Developpements nucleaires sur le plan international intergouvernemental (1961)

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    The United Nations organisation and nuclear energy rose simultaneously, in 1945, to occupy an important place in the public eye. The spiritual succession of the League of Nations which had foundered during the war was taken up by the new organisation which sought to implant its political ideal in a more tangible reality, so that it might thereby be inspired by concrete and substantial objectives. This is one of the reasons for the existence of the dozen specialized agencies created by the family of the United Nations and dealing with Health, Culture, Agriculture, Finance, etc. Nuclear energy is one of these techniques. Becoming suddenly an important power factor and exploiting for itself the prestige of Science, it became the favorite domain for the growth of this new spirit, as much in its universal form in 1945 as in its more regional form which it was later to adopt. The achievements are numerous and of varying importance; they deserve te be studied carefully. (author) [French] L'organisation des Nations Unies et le nucleaire ont ete places simultanement, en 1945, au premier plan de la scene mondiale. La Societe des Nations ayant sombre pendant la guerre, son heritage spirituel fut recueilli par la nouvelle organisation qui chercha a enraciner son ideal politique dans une realite plus materielle, de facon a y puiser une nourriture concrete et substantielle. C'est une des raisons d'existence de la douzaine d'institutions specialisees gravitant dans la famille des Nations Unies et s'occupant de Sante, de Culture, d'Agriculture, de Finances, etc. Le nucleaire est l'une de ces techniques. Devenu soudainement un facteur primordial de puissance, Cristallisant a son benefice le prestige de la Science, c'etait un terrain de predilection pour le developpement du nouvel esprit, aussi bien sous la forme universelle de 1945, que sous les formes regionales qui ont vu le jour ensuite. Les travaux realises que nombreux, d

  7. Theory of threshold phenomena

    International Nuclear Information System (INIS)

    Hategan, Cornel

    2002-01-01

    Theory of Threshold Phenomena in Quantum Scattering is developed in terms of Reduced Scattering Matrix. Relationships of different types of threshold anomalies both to nuclear reaction mechanisms and to nuclear reaction models are established. Magnitude of threshold effect is related to spectroscopic factor of zero-energy neutron state. The Theory of Threshold Phenomena, based on Reduced Scattering Matrix, does establish relationships between different types of threshold effects and nuclear reaction mechanisms: the cusp and non-resonant potential scattering, s-wave threshold anomaly and compound nucleus resonant scattering, p-wave anomaly and quasi-resonant scattering. A threshold anomaly related to resonant or quasi resonant scattering is enhanced provided the neutron threshold state has large spectroscopic amplitude. The Theory contains, as limit cases, Cusp Theories and also results of different nuclear reactions models as Charge Exchange, Weak Coupling, Bohr and Hauser-Feshbach models. (author)

  8. Management Theories and Broadcasting: A Handbook.

    Science.gov (United States)

    Craig, J. Robert; Hindmarsh, Wayne A.

    Today's contemporary management and motivation theories, as applied to the business of broadcasting, are the focus of the first section of this paper. It deals with the kinds and reactions of employees in broadcasting stations in relation to 11 motivational theories: (1) Theories X and Y, (2) Immaturity-Maturity Theory, (3) V Theory, (4) Z Theory,…

  9. Introduction to nuclear reactions

    International Nuclear Information System (INIS)

    Satchler, G.R.

    1980-01-01

    This introduction to nuclear reaction phenomena is aimed primarily but not exclusively at readers at the undergraduate student level. An overview of the subject is presented in the first two chapters entitled - Some background information and Introduction to nuclear reactions. The third chapter reviews scattering theory with emphasis on the underlying physical ideas and also provides schematic entrees to the more advanced topics. The physical models which have been developed to account for the various aspects of nuclear phenomena are described in more detail in chapter 4. References and exercises are appended to each chapter. (U.K.)

  10. A study of filtering problems of background noise in nuclear spectrometry, improvement of signal-to-noise ratio, and of pulse characteristics produced by the optimum predictor device; Etude de problemes de filtrage de bruit de fond en spectrometrie nucleaire, amelioration du rapport signal sur bruit et des caracteristiques de l'impulsion mise en forme par le dispositif du predicteur optimum

    Energy Technology Data Exchange (ETDEWEB)

    Benda, J [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

    1967-05-01

    The purpose of nuclear spectrometry is the precise measurement of particles energy. The resolving power of a spectrometer design is an important factor. Two main phenomena are involved in the limitation of this resolving power: The statistical fluctuations of the detector itself, and the background noise. For a given noise, the theory of filters enables the calculation of networks specially designed for the improvement of signal to noise ratio. The proposed system should lead to an improvement of 10.5 per cent of this ratio. Experiments have confirmed this theoretical estimation. The predictor device also makes possible the obtaining of shortened pulses. (author) [French] Les mesures en spectrometrie nucleaire ont pour but la determination precise de l'energie des particules. Le pouvoir de resolution d'une chaine de spectrometrie est une caracteristique importante. Deux phenomenes principaux concourent a limiter ce pouvoir de resolution: les fluctuations statistiques du detecteur et le bruit de fond. Pour un bruit de fond donne, la theorie des filtres permet de calculer des reseaux susceptibles de modifier le rapport signal sur bruit. Le systeme propose permet d'ameliorer de 10.5 pour cent ce rapport lorsqu'on se place dans les conditions optimales. Les resultats experimentaux confirment les previsions. Le dispositif predicteur permet aussi un raccourcissement de l'impulsion dans le temps. (auteur)

  11. The atomic energy course of the 'Institut National des Sciences et Techniques nucleaires' at the centre d'Etudes Nucleaires at Saclay; L'enseignement de genie atomique de l'Institut national des Sciences et Techniques nucleaires au Centre d'Etudes nucleaires de Saclay

    Energy Technology Data Exchange (ETDEWEB)

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

    1958-07-01

    foreign students. 8- Annexe: list of courses, practical work, pile projects drawn up by the 1957 students. (author)Fren. [French] 1- Les raisons de sa creation. L'electricite de France et l'industrie interessee par le developpement de l'Energie atomique ont demande au Commissariat a l'Energie atomique de former des ingenieurs capables d'etudier des projets de piles et de diriger leur construction. 2- Recrutement et Droits d'inscription. Les demandes d'inscription ont toujours depasse les possibilites. Cette annee, les cours sont suivis par 74 eleves permanents, dont 20 etrangers, et une centaine d'auditeurs libres. Tous les elevont deja ingenieurs ou nantis de grades universitaires eleves. Droit d'inscription: 250 000 F pour les eleves, 125 000 F pour les auditeurs. 3- Organisation de l'Enseignement. II comprend deux options: physique et chimie et dans chaque option: une centaine de conferences, une trentaine de travaux pratiques, des stages dans les services, l'etude d'un projet de reacteur par un groupe de 4 ou 5 eleves. L'ensemble occupe l'annee universitaire du 1 novembre au 14 juillet. 4- Sanction. Un examen final combinant les notes de deux epreuves theoriques, des travaux pratiques, du stage, et du projet conduit a un diplome d'ingenieur en genie atomique. Il n'est pas cree en realite de nouveaux ingenieurs; une mention nouvelle est seulement ajoutee a un diplome deja acquis. Les resultats ont toujours ete excellents. Le pourcentage des echecs est tres faible. 5- Placement des Diplomes. Ils reviennent tous dans leurs industries d'origine qui ont paye leurs salaires et les droits d'inscription en se privant de leurs services pendant les neuf mois de duree des cours. 6- Creations analogues. Un cours analogue a ete cree au Centre d'Etudes Nucleaires de Grenoble. Tandis que celui de SACLAY s'adresse plus specialement aux ingenieurs deja en fonctions, celui de Grenoble est, en principe, destine aux jeunes ingenieurs sortant des ecoles. 7- Conclusion. L

  12. Nuclear purity and the production of uranium (1962); La purete nucleaire et la fabrication de l'uranium (1962)

    Energy Technology Data Exchange (ETDEWEB)

    Verte, P [Commissariat a l' Energie Atomique, Centre du Bouchet, Saclay (France). Centre d' Etudes Nucleaires

    1962-07-01

    When the production of 'nuclear grade' uranium is dealt with, it is difficult, the author of this study points out, to separate its chemical, technical, and economical bearings. While recalling the evolution of chemical processes in various countries and describing the technic of uranium manufacture in the plant of the French 'Commissariat a l'Energie Atomique' at Le Bouchet, the author outlines the effect of economical contingencies on the problems the chemists and engineer are faced with. The question of cost price is also considered here with particular attention. (author) [French] Lorsqu'il s'agit de la production d'uranium de 'qualite nucleaire', il est difficile, souligne l'auteur de cette etude, de separer les aspects chimique, technique et economique. Aussi, en retracant l'evolution des procedes chimiques dans divers pays et decrivant les techniques de fabrication de l'uranium a l'usine du Bouchet du Commissariat a l'Energie Atomique, l'auteur ne manque-t-il pas de rappeler les incidences de la conjoncture economique sur les problemes posees au chimiste et a l'ingenieur. La question du prix de revient, egalement, est traitee ici avec une attention particuliere. (auteur)

  13. Public debate about the EPR nuclear power plant at Flamanville; Debat public sur la centrale nucleaire EPR a Flamanville

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-07-01

    The project of building of he EPR reactor at Flamanville (Manche, France) has been submitted to the public debate. This document includes a presentation of the project and of the rules of the public debate, a synthesis of the file made by the prime contractor (EDF), a synthesis of the collective book of national actors concerned by the project (a group of associations for environment protection, Areva company, the ministries of economy and ecology, Global Chance, association of pro-nuclear ecologists (AEPN), 'Sortir du Nucleaire' (out-of nuclear) network, group of scientists for the information about nuclear (GSIEN), association for the promotion of the Flamanville site (Proflam), French nuclear energy society (SFEN) in association with 'Sauvons le Climat' (let's save climate), regional collective association 'EPR non merci, ni ailleurs, ni ici' (EPR, no thanks, neither elsewhere, nor here), NegaWatt), and 5 detailed books of actors: ACRO (association for the control of radioactivity in Western France), CFDT and CGT syndicates, the economic and social council of Basse Normandie region, and Proflam. (J.S.)

  14. French achievements in the field of nuclear electronics; Realisations francaises dans le domaine de l'electronique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Doireau, M; Fabre, R; Guillon, H; Guyot, C [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    Nuclear electronic equipment used by the french Atomic Energy Commission has been developed, with an increasing participation of the radioelectric industry (manufacture under AEC license, contracts for prototypes). The equipment for general use has been standardized and satis the technical specification sheets in which are specified more particularly, the conditions for construction, the choice of the spare parts and the conditions for acceptance by the french AEC at factory. The electronic equipment is classified in nine classes, and a brief description of the principal instruments is given in each class. The reliability of the equipment in use is satisfactory, as it is shown by the mean frequency of faults per 1000 hours operation. (author)Fren. [French] L'appareillage d'electronique nucleaire utilise au Commissariat a l'Energie atomique fran is a ete developpe en demandant un concours de plus en plus important a l'industrie radioelectrique (fabrications sous licence CEA, marches de prototypes, etc...). Le materiel d'emploi courant a ete standardise et repond aux specifications de cahiers des charges ou sont precises en particulier les conditions de realisation du materiel, le choix des pieces detachees et les conditions de recette en usine. L'appareillage electronique est classe en neuf rubriques et une description sommaire des principaux appareils est donnee dans chacune des rubriques. La tenue en service du materiel est satisfaisante, ainsi que le montre la frequence moyenne des pannes observees par 1000 heures de fonctionnement. (auteur)

  15. The dangers of irradiate uranium in nuclear reactors; Les dangers de l'uranium irradie dans les reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Jammet, H; Joffre, H [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1955-07-01

    The danger of the uranium cans sur-activated by the use in the nuclear reactors is triple: - Irradiation from afar, during manipulations of the cans. - Contamination of air when decladding. - Contamination of air by fire of uranium in a reactor in function The first two dangers are usual and can be treated thanks to the rules of security in use in the atomic industry. The third has an accidental character and claimed for the use of special and exceptional rules, overflowing the industrial setting, to reach the surrounding populations. (authors) [French] Le danger des cartouches d'uranium suractive par utilisation dans les reacteurs nucleaires est triple: - Irradiation a distance, lors des manipulations des cartouches. - Contamination de l'air au moment de leur degainage. - Contamination de l'air par incendie d'uranium dans un reacteur en fonctionnement. Les deux premiers dangers sont habituels et peuvent etre traites grace aux regles de securite en usage dans l'industrie atomique. Le troisieme revet un caractere accidentel et reclame l'emploi de regles speciales et exceptionnelles, debordant le cadre industriel, pour atteindre celui des populations environnantes. (auteurs)

  16. Public debate about the EPR nuclear power plant at Flamanville; Debat public sur la centrale nucleaire EPR a Flamanville

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-07-01

    The project of building of he EPR reactor at Flamanville (Manche, France) has been submitted to the public debate. This document includes a presentation of the project and of the rules of the public debate, a synthesis of the file made by the prime contractor (EDF), a synthesis of the collective book of national actors concerned by the project (a group of associations for environment protection, Areva company, the ministries of economy and ecology, Global Chance, association of pro-nuclear ecologists (AEPN), 'Sortir du Nucleaire' (out-of nuclear) network, group of scientists for the information about nuclear (GSIEN), association for the promotion of the Flamanville site (Proflam), French nuclear energy society (SFEN) in association with 'Sauvons le Climat' (let's save climate), regional collective association 'EPR non merci, ni ailleurs, ni ici' (EPR, no thanks, neither elsewhere, nor here), NegaWatt), and 5 detailed books of actors: ACRO (association for the control of radioactivity in Western France), CFDT and CGT syndicates, the economic and social council of Basse Normandie region, and Proflam. (J.S.)

  17. Nuclear theory progress report

    International Nuclear Information System (INIS)

    1991-01-01

    This report discusses research performed at University of Washington in nuclear theory. Some of the topics discussed are: nuclear astrophysics; symmetry; time reversal invariance; quark matter; superallowed beta decay; exclusive reactions; nuclear probes; soliton model; relativistic heavy ion collisions; supernova explosions; neutrino processes in dense matter; field theories; weak interaction physics; and nuclear structure

  18. Quasielastic reactions

    International Nuclear Information System (INIS)

    Henning, W.

    1979-01-01

    Quasielastic reaction studies, because of their capability to microscopically probe nuclear structure, are still of considerable interest in heavy-ion reactions. The recent progress in understanding various aspects of the reaction mechanism make this aim appear closer. The relation between microscopic and macroscopic behavior, as suggested, for example, by the single proton transfer data to individual final states or averaged excitation energy intervals, needs to be explored. It seems particularly useful to extend measurements to higher incident energies, to explore and understand nuclear structure aspects up to the limit of the energy range where they are important

  19. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

    Science.gov (United States)

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-21

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  20. The structure of nuclear matter; La structure de la matiere nucleaire

    Energy Technology Data Exchange (ETDEWEB)

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

    1959-07-01

    Report on the most recent developments in the theory of systems of interacting fermions. After having given the general form of the ground state energy in perturbation theory, one indicates the terms whose summation tends to the Brueckner approximation. The numerical results obtained with this theory are briefly mentioned. A discussion is given about the difficulty occurring in the case of potentials which are attractive near the Fermi surface due to the existence of the Cooper bound states. The main ideas of the proof of the Van Hove Hugenholtz theorem on the Fermi energy are indicated and its implications for the Brueckner theory are given. The extension of the methods described here to statistical mechanics are briefly mentioned. In the discussion, Professor Brueckner reports on the most recent results concerning the application of his theory to finite nuclei. Professor Migdal reviews the results which he has obtained with the method of Green's functions on the superconducting properties of finite nuclei. Professor Weisskopf gives a qualitative explanation of the success of the Brueckner theory. (author) [French] Rapport sur les recents travaux portant sur la theorie des systemes de fermions en interaction. Apres avoir donne la forme generale du developpement de l'energie de l'etat fondamental dans la theorie des perturbations, on indique les termes dont la sommation conduit a l'approximation de Brueckner. Les resultats numeriques obtenus a l'aide de cette theorie sont brievement mentionnes. Une discussion est donnee de la difficulte survenant dans le cas des potentiels attractifs au voisinage de la surface de Fermi par suite de l'existence des etats lies de Cooper. Les idees essentielles de la demonstration du theoreme de Van Hove et Hugenholtz sur l'energie de Fermi sont indiquees ainsi que ses consequences pour la theorie de Brueckner. L'extension des methodes decrites a la Mecanique Statistique est brievement mentionnee. Dans la discussion, le professeur

  1. cycloaddition reactions

    Indian Academy of Sciences (India)

    Unknown

    Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology,. Hyderabad ... thus obtained are helpful to model the regioselectivity ... compromise to model Diels–Alder reactions involving ...... acceptance.

  2. Department of Nuclear Reactions: Overview

    International Nuclear Information System (INIS)

    Rusek, K.

    1999-01-01

    Full text: The Department of Nuclear Reactions had a very productive year. The following reports cover three major domains of our activities: nuclear, material and atomic physics. One of the current questions in modern nuclear physics is question of the phase transitions in nuclear matter. Our physicists, the members of the ALADIN Collaboration at Gesellschaft fuer Schwerionenforschung, participated in new experiments exploring properties of highly excited nuclear matter and the phenomenon of the liquid - gas phase transition. The experiments yielded a number of important results. Details can be found in the three short reports presented in this volume. Structure of a nucleon is another important subject of nuclear science research. In the last year energy region of Δ resonance has been investigated by means of charge exchange reaction. The experiment was performed at Laboratory National Saturne in Saclay by SPESIV-π collaboration consisting of physicist from Institute of Nuclear Physics Orsay, Niels Bohr Institute Copenhagen and from our Department. The main achievement of the experiment was evidence for a Δ - hole attraction in the spin longitudinal channel. Reactions induced by radioactive ion beams such as 6 He recently attract a lot of interest. There exist some evidences that the 6 He nucleus has a two-neutron halo structure similar to that well established for 11 Li. An analysis of 6 He + 4 He scattering data reported in this volume revealed some similarities between the loosely bound 6 Li nucleus and the neutron rich 6 He. Research in material physics has focused on two basic topics: a crystallographic model of uranium dioxide, a material currently used as a nuclear fuel and transformations of defects in GaAs crystals at low temperature. The investigations have been carried out in a wide collaboration with scientists from the University of Jena, Research Center Karlsruhe and Centre de Spectrometrie Nucleaire Orsay. Some experiments have been performed at

  3. Sintering with a chemical reaction as applied to uranium monocarbide; Frittage-reaction dans le cas du monocarbure d'uranium

    Energy Technology Data Exchange (ETDEWEB)

    Accary, A; Caillat, R [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1960-07-01

    The present paper provides a survey of different investigations whose aim was the preparation and fabrication of uranium monocarbide for nuclear use. If a chemical reaction takes place in the sample during the sintering operation, it may be expected that the atom rearrangements involved in this reaction should favour the sintering process and thereby lower the temperature needed to yield a body of a given density. With this hypothesis in mind, the following methods have been studied: - Sintering of U-C mixtures; - Sintering of UO{sub 2}-C mixtures; - Hot pressing of U-C mixtures; - Extrusion of U-C mixtures. To generalize our result, it could be said that a chemical reaction does not lead to high densification, if one depends on a simple contact between discrete particles. On the contrary, a chemical reaction can help sintering if, as our hot pressing experiments shows, the densification can be achieved prior to the reaction. (author) [French] Le present article resume les etudes faites pour le compte du Commissariat a l'Energie Atomique dans le but de preparer du monocarbure d'uranium pour usage nucleaire. Si, en meme temps que l'on fritte une poudre, celle-ci est le siege d'une reaction chimique, on peut s'attendre a ce que le rearrangement atomique d'une reaction chimique favorise le frittage et, ainsi abaisse la temperature de travail necessaire pour obtenir une densite donnee. Nous avons etudie les methodes suivantes: - frittage des melanges U-C; - frittage des melanges UO{sub 2}-C; - frittage sous charge des melanges U-C; - filage des melanges U-C. Nos resultats montrent qu'une reaction chimique en cours de frittage ne conduit pas a un produit de haute densite si on opere sur un melange de poudres. Par contre, elle permet d'atteindre de hautes densites si la densification peut etre obtenue avant la reaction chimique. (auteur)

  4. Polarization phenomena in heavy-ion reactions

    International Nuclear Information System (INIS)

    Sugimoto, K.; Ishihara, M.; Takahashi, N.

    1984-01-01

    This chapter presents a few key experiments which provide direct evidence of the polarization phenomena in heavy-ion reactions. The theory of polarization observables and measurements is given with the necessary formulae. The polarization phenomena is described and studies of product nuclear polarization in heavy-ion reactions are discussed. Studies of heavy-ion reactions induced by polarized beams are examined

  5. A contribution to the theory of nuclear matter at low density; Contribution a la theorie de la matiere nucleaire a basse densite

    Energy Technology Data Exchange (ETDEWEB)

    Madan, L M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    A combination of the variational method using special momentum conserving canonical transformations and the method of resummation of the infinite series of dominating terms in the low density limit is used to study a strongly interacting N particle system. Under the hypothesis that the excitation energy E{sub k} is convex and everywhere positive after the special canonical transformation minimising the average value of the energy has been performed, we have shown that the t-matrix obtained by the summation of the ascending ladders is free from all singularities. Some particular examples are studied in detail. (author) [French] Une combinaison de la methode variationnelle utilisant des transformations canoniques speciales conservant l'impulsion, et de la methode de resommation infinie des termes dominants a basse densite est utilisee pour etudier l'etat fondamental d'un systeme a N particules en interaction forte. Sous reserve de l'hypotnese que l'energie d'excitation E{sub k} est convexe et partout positive, nous avons demontre la regularite de la matrice t obtenue en resommant des echelles montantes une fois effectuee la transformation canonique speciale qui minimise la valeur moyenne de l'energie. Quelques exemples particuliers sont etudies en detail. (auteur)

  6. A contribution to the theory of nuclear matter at low density; Contribution a la theorie de la matiere nucleaire a basse densite

    Energy Technology Data Exchange (ETDEWEB)

    Madan, L. M. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    A combination of the variational method using special momentum conserving canonical transformations and the method of resummation of the infinite series of dominating terms in the low density limit is used to study a strongly interacting N particle system. Under the hypothesis that the excitation energy E{sub k} is convex and everywhere positive after the special canonical transformation minimising the average value of the energy has been performed, we have shown that the t-matrix obtained by the summation of the ascending ladders is free from all singularities. Some particular examples are studied in detail. (author) [French] Une combinaison de la methode variationnelle utilisant des transformations canoniques speciales conservant l'impulsion, et de la methode de resommation infinie des termes dominants a basse densite est utilisee pour etudier l'etat fondamental d'un systeme a N particules en interaction forte. Sous reserve de l'hypotnese que l'energie d'excitation E{sub k} est convexe et partout positive, nous avons demontre la regularite de la matrice t obtenue en resommant des echelles montantes une fois effectuee la transformation canonique speciale qui minimise la valeur moyenne de l'energie. Quelques exemples particuliers sont etudies en detail. (auteur)

  7. Ab initio, density functional theory, and continuum solvation model prediction of the product ratio in the S(N)2 reaction of NO2(-) with CH3CH2Cl and CH3CH2Br in DMSO solution.

    Science.gov (United States)

    Westphal, Eduard; Pliego, Josefredo R

    2007-10-11

    The reaction pathways for the interaction of the nitrite ion with ethyl chloride and ethyl bromide in DMSO solution were investigated at the ab initio level of theory, and the solvent effect was included through the polarizable continuum model. The performance of BLYP, GLYP, XLYP, OLYP, PBE0, B3PW91, B3LYP, and X3LYP density functionals has been tested. For the ethyl bromide case, our best ab initio calculations at the CCSD(T)/aug-cc-pVTZ level predicts product ratio of 73% and 27% for nitroethane and ethyl nitrite, respectively, which can be compared with the experimental values of 67% and 33%. This translates to an error in the relative DeltaG* of only 0.17 kcal mol(-1). No functional is accurate (deviation X3LYP functional presents the best performance with deviation 0.82 kcal mol(-1). The present problem should be included in the test set used for the evaluation of new functionals.

  8. Probing the Influence of the Conjugated Structure and Halogen Atoms of Poly-Iron-Phthalocyanine on the Oxygen Reduction Reaction by X-ray Absorption Spectroscopy and Density Functional Theory

    International Nuclear Information System (INIS)

    Peng, Yingxiang; Cui, Lufang; Yang, Shifeng; Fu, Jingjing; Zheng, Lirong; Liao, Yi; Li, Kai; Zuo, Xia; Xia, Dingguo

    2015-01-01

    Metal-phthalocyanine (MPc) macrocyclic catalysts have been perceived as promising alternatives to Pt and Pt-based catalysts for the oxygen reduction reaction (ORR). However, the effect of different MPc molecular structures on the ORR has rarely been reported in depth. Herein, iron-phthalocyanine polymers (poly-FePcs) and multi-walled carbon nanotubes (MWCNTs) composites with different structures were synthesized using microwave method. The relationship between their molecular structure and electrocatalytic activity was fully revealed by density functional theory (DFT) and X-ray fine absorption spectroscopy (XAFS). DFT calculations revealed that the introduction of halogen atoms can increase the ion potential (IP) and the dioxo-binding energy () of the poly-FePcs. Meanwhile, their conjugated structure not only facilitates electronic transmission, but also significantly increases . XAFS analysis indicated that the poly-FePc/MWCNTs composites had a square planar structure and a smaller of phthalocyanine ring (Fe-N 4 structure) skeleton structure radius when a larger conjugated structure or introduced halogen atoms was present. The experimental results suggest that the these changes in properties arising from the different structures of the MPc macrocyclic compounds led to a huge effect on their ORR electrochemical activities, and provide a guide to obtaining promising electrochemical catalysts

  9. Nuclear reactions as structure probes

    International Nuclear Information System (INIS)

    Fernandez, Bernard; Cugnon, Joseph; Roussel-Chomaz, Patricia; Sparenberg, Jean-Marc; Oliveira Santos, Francois de; Bauge, Eric; Poves, Alfredo; Keeley, Nicholas; Simenel, Cedric; Avez, Benoit; Lacroix, Denis; Baye, Daniel; Cortina-Gil, Dolores; Pons, Alexandre

    2007-09-01

    This publication gathers courses which aim at giving a view on new experiments which are performed by using radioactive beams, notably low intensity beams, in different accelerators, and allow the structure of very exotic nuclei to be characterized. Experimental as well as theoretical aspects are thus addressed. The contributions propose: a brief history of nuclear reactions and of instruments used to study them from the discovery of nucleus to the DWBA (Distorted Wave Born Approximation); an overview of nuclear reactions; experimental techniques; the theory of collisions at low energy; resonant elastic scattering, inelastic scattering and astrophysical reactions; to probe nuclear structure with nucleons; shell model and spectroscopic factors; analysis of transfer reactions and determination of spectroscopic factors; microscopic approaches of nuclear dynamics; theoretical aspects of dissociation reactions; experimental aspects of knockout reactions; research in oenology with the chemical characterisation of defective ageing of dry white wines

  10. Dynamic effects in fragmentation reactions

    International Nuclear Information System (INIS)

    Bertsch, G. F.; Esbensen, H.

    2002-01-01

    Fragmentation reactions offer a useful tool to study the spectroscopy of halo nuclei, but the large extent of the halo wave function makes the reaction theory more difficult. The simple reaction models based on the eikonal approximation for the nuclear interaction or first-order perturbation theory for the Coulomb interaction have systematic errors that they investigate here, comparing to the predictions of complete dynamical calculations. They find that stripping probabilities are underpredicted by the eikonal model, leading to extracted spectroscopy strengths that are two large. In contrast, the Coulomb excitation is overpredicted by the simple theory. They attribute this to a screening effect, as is well known in the Barkas effect on stopping powers. The errors decrease with beam energy as E(sub beam)(sup -1), and are not significant at beam energies above 50 MeV/u. At lower beam energies, the effects should be taken into account when extracting quantitative spectroscopic strengths

  11. Reaction mechanisms

    International Nuclear Information System (INIS)

    Nguyen Trong Anh

    1988-01-01

    The 1988 progress report of the Reaction Mechanisms laboratory (Polytechnic School, France), is presented. The research topics are: the valence bond methods, the radical chemistry, the modelling of the transition states by applying geometric constraints, the long range interactions (ion - molecule) in gaseous phase, the reaction sites in gaseous phase and the mass spectroscopy applications. The points of convergence between the investigations of the mass spectroscopy and the theoretical chemistry teams, as well as the purposes guiding the research programs, are discussed. The published papers, the conferences, the congress communications and the thesis, are also reported [fr

  12. The nuclear power stations of the French atomic energy programme (1960); Les centrales nucleaires de puissance du programme francais (1960)

    Energy Technology Data Exchange (ETDEWEB)

    Leduc, C [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires; Roux, J P [Electricite de France (EDF), 75 - Paris (France)

    1960-07-01

    After recalling the entry of nuclear energy into energy production in France, the paper emphasizes the evolution of techniques applied in the designing of French nuclear power plants and describes the means employed for reducing costs per kWh of EDF2 and EDF3 compared with EDF1: the electric power per ton of uranium varies from 493 kW/t for EDF1 to 970 kW/t for EDF3. For this purpose the thermal power and electric power of units are changed respectively from 290 MWt for EDF1 to 1200 or 1600 MWt for EDF3 and from 28 to 250 MW. The results are obtained by an improvement in neutronic characteristics, developments in nuclear fuel technology, and simplification of the system of charging the reactor, whose means of maintenance are increased; the EDF2 heat-exchangers have been so designed as to increase the unit power of the elements, which will attain 9 MWt, as against 3 for EDF1. For EDF3 an advance project forecasts a thermodynamic layout with only one pressure stage. The paper ends with a description of the burst-slug detection systems, and an appendix gives a detailed comparative table of EDF1, EDF2 and EDF3 plant characteristics. (author) [French] Apres avoir rappele l'integration de l'energie nucleaire parmi les moyens de production de l'energie en France, les auteurs se penchent surtout sur l'evolution des techniques appliquees dans l'equipement des centrales nucleaires francaises et decrivent les moyens mis en oeuvre pour reduire les prix de revient du kWh d'EDF2 et d'EDF3 par rapport a EDF1: la puissance electrique par tonne d'uranium varie de 493 kW/t pour EDF1 a 970 kW/t pour EDF3. C'est dans ce but que les puissances thermiques et la puissance unitaire des groupes turbo-alternateurs passent respectivement de 290 MWt pour EDF1 a 1200 ou 1600 MWt pour EDF3 et de 82 a 250 MW. Les resultats sont obtenus par une amelioration des caracteristiques neutroniques, des progres realises sur la technologie des elements combustibles, une simplification du systeme de

  13. Optimal sizes and siting of nuclear fuel reprocessing plants; Tailles et localisations optimales des usines de retraitement des combustibles nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Thiriet, L; Deledicq, A [Commissariat a l' Energie Atomique, Siege (France). Centre d' Etudes Nucleaires

    1967-07-01

    The expansion of a nuclear economy entails the development of fuel process and reprocessing plant programmes. The model proposed makes it possible to select the size, the site and the start-up schedule of the plants in such a way as to minimize the total freight and reprocessing costs. As an illustration, we have approached the problem of burnt natural uranium processing plants related to natural uranium-graphite as nuclear power stations. The sites and annual output of the reactors, the possible plant sites and cost functions (freight and reprocessing) are supposed to be known. The method consists in first approaching the process plant problem as a Dynamic Programming problem, increasing programme slices (total reactor output) being explored sequentially. When the quantities of burnt natural uranium to be reprocessed are fixed, the minimization of the transport cost is then also carried out as a dynamic programming problem. The neighbourhood of the optimum process cost is explored in order to find the minimum summation of a suboptimal processing cost and corresponding optimal transport cost. As the reprocessing problem can be represented on a sequential graph, in order to compute the sub-optima, we developed and used a 'reflexion algorithm'. The method can be interpreted as a general mechanism for determining the optimum when to a sequential dynamic problem (for example an equipment programme) is added a complementary problem (transport, for instance). It also makes it possible to estimate the economic losses which result from the choice of a non optimal policy for other than economic reasons. (author) [French] L'expansion de l'economie nucleaire se traduit par un developpement des programmes d'usines d'elaboration et de retraitement des combustibles. Le modele propose permet de choisir la taille, la localisation et la cadence de mise en service des usines de maniere a minimiser le total des frais de transport et de retraitement. A titre d'exemple nous avons

  14. Spectral content of seismic movements produced by underground nuclear explosions; Contenu spectral des mouvements seismiques dus aux explosions nucleaires souterraines

    Energy Technology Data Exchange (ETDEWEB)

    Albaret, A; Duclaux, F [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    After a summary of available data, both theoretical and experimental, concerning the spectral content of seismic movements, a description is given of the experiments carried out during the French nuclear explosions in the Sahara, and of the results obtained on the volume waves. A comparison is then made with certain American results. A new method is described for studying the amplitude spectra; it has made it possible to show that the amount of low frequencies in the spectrum increases with the power of the explosion, and decreases with the distance to the zero point and with the filtering effect of the weathered zone. A calculation is then made of the low cut-off ground filter, this giving a better representation of the initial seismic phenomenon. (authors) [French] Apres avoir resume les connaissances disponibles, aussi bien theoriques qu'experimentales, sur le contenu spectral des mouvements seismiques, on decrit les experiences effectuees a l'occasion des explosions nucleaires francaises du Sahara et les resultats obtenus sur les ondes de volume. Puis on les compare avec certains resultats americains. On decrit une nouvelle methode d'etude des spectres d'amplitudes qui montre que le spectre est d'autant plus riche en basses frequences que la puissance de l'explosion est grande, que la distance au point zero est faible et qu'il est moins filtre par la zone alteree superficielle. Puis on calcule le filtre terrain coupe-bas qui permet de donner une representation plus fidele du phenomene seismique initial. (auteurs)

  15. Allergic reactions

    Science.gov (United States)

    ... that don't bother most people (such as venom from bee stings and certain foods, medicines, and pollens) can ... person. If the allergic reaction is from a bee sting, scrape the ... more venom. If the person has emergency allergy medicine on ...

  16. Extent of reaction in open systems with multiple heterogeneous reactions

    Science.gov (United States)

    Friedly, John C.

    1991-01-01

    The familiar batch concept of extent of reaction is reexamined for systems of reactions occurring in open systems. Because species concentrations change as a result of transport processes as well as reactions in open systems, the extent of reaction has been less useful in practice in these applications. It is shown that by defining the extent of the equivalent batch reaction and a second contribution to the extent of reaction due to the transport processes, it is possible to treat the description of the dynamics of flow through porous media accompanied by many chemical reactions in a uniform, concise manner. This approach tends to isolate the reaction terms among themselves and away from the model partial differential equations, thereby enabling treatment of large problems involving both equilibrium and kinetically controlled reactions. Implications on the number of coupled partial differential equations necessary to be solved and on numerical algorithms for solving such problems are discussed. Examples provided illustrate the theory applied to solute transport in groundwater flow.

  17. The problem of radiation reaction in classical electrodynamics

    International Nuclear Information System (INIS)

    Sorg, M.

    1976-01-01

    A new covariant theory of the classical radiating electron is compared with other radiation reaction theories: On the one hand, the new theory can be deduced from Caldirola's finite-differences theory by suitable approximations; on the other hand, the Lorentz-Dirac theory and the theory of Mo and Papas are shown to be approximative forms of the new theory (orig./BJ) [de

  18. Solar nuclear reactions

    Energy Technology Data Exchange (ETDEWEB)

    Kocharov, G

    1978-04-01

    The current state of neutrino solar astrophysics is outlined, showing the contradictions between the experimental results of solar neutrino detection and the standard solar models constructed on the basis of the star structure and development theory, which give values for high-energy neutrino fluxes considerably exceeding the upper experimental limit. A number of hypotheses interpreting the experimental results are summarized. The hypotheses are critically assessed and experiments are recommended for refining or verifying experimental data. Also dealt with are nuclear reactions in the Sun, as is the attempt to interpret the anomalous by high /sup 3/He fluxes from the Sun and the relatively small amounts of solar neutrinos and gamma quanta. The importance is emphasized of the simultaneous and complex measurement of the fluxes of neutrons, gamma radiation, and isotopes of hydrogen, helium, and boron from the Sun as indicators of nuclear reactions in the Sun.

  19. Sodium concrete reaction - Structural considerations

    International Nuclear Information System (INIS)

    Ferskakis, G.N.

    1984-01-01

    An overview of the sodium concrete reaction phenomenon, with emphasis on structural considerations, is presented. Available test results for limestone, basalt, and magnetite concrete with various test article configurations are reviewed. Generally, tests indicate reaction is self limiting before all sodium is used. Uncertainties, however, concerning the mechanism for penetration of sodium into concrete have resulted in different theories about a reaction model. Structural behavior may be significant in the progression of the reaction due to thermal-structuralchemical interactions involving tensile cracking, compressive crushing, or general deterioration of concrete and the exposure of fresh concrete surfaces to react with sodium. Structural behavior of test articles and potential factors that could enhance the progression of the reaction are discussed

  20. Possibilities and limitations of analogue methods for studying the dynamics of nuclear power stations; Possibilites et limitations du calcul analogique pour les etudes dynamiques de centrales nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Caillet, C; Deat, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    1. Introduction: the present paper is devoted to analog simulation of problems related to nuclear reactors other than the simulation of the kinetic equations which is well known. 2. Thermodynamic problems: various problems relative to temperature evolution in a reactor, in a pipe, in an exchanger, in a turbine, are studied, and simulation techniques used by earlier authors are critically reviewed. 3. Pipe simulators: it is shown that this problem can be solved by the use of specialized simulators which will be described and analysed. 4. Rotating machine simulators: the particular aspect of rotating machine calculations introducing frequent use of diagrams is emphasized. A simulator requiring both digital and analogue methods is described. 5. The study of a nuclear power station: as an example it is proposed to discuss problems a rising in connection with the preceding elements (a, b, c, d) when simulating the behaviour of large nuclear plants. The part played by ordinary computing elements for the simulation of the different servomechanism transfer functions is considered and process of regulation is outlined. 6. Conclusion: the necessity of the use of high quality simulators and computers is underlined and the accuracy of the solutions is discussed. (author)Fren. [French] 1. Cinetique des reacteurs: la simulation des equations cinetiques d'un reacteur nucleaire ne pose desormais plus de probleme. II est donc possible de faire le point des differentes applications de la technique analogique dans ce domaine. 2. Les problemes thermodynamiques: on discute les differents problemes poses par l'evolution des temperatures dans un reacteur, dans une tuyauterie, dans un echangeur, dans une turbine, et on passe en revue les techniques de simulation proposees jusqu'a ce jour. 3s simulateurs de tuyauteries: on montre comment les differents problemes poses ci-dessus peuvent etre resolus, pour une classe tres vaste de reacteurs par l'emploi de simulateurs speciaux que l

  1. Nuclear structure theory

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1990-06-01

    This report summarizes progress during the past ten months in the following areas of research: pion double charge exchange reactions, including a theory of the isotensor term in the pion-nucleus optical potential, and a study of meson exchange contributions to the reactions at low energies. Nuclear inelastic scattering, using quark models to calculate nuclear structure functions, and to test for sensitivity to the substructure of nucleons in nuclei. Fluctuation-free statistical spectroscopy including the theory and computer programs for interacting-particle densities, spin cutoff factors, occupancies, strength sums, and other expectation values

  2. Dynamical origin of nuclear multifragmentation; Origine dynamique de la multifragmentation nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Tirel, O. [Caen Univ., 14 (France)

    1998-12-01

    The study of the peripheral and semi-peripheral collisions in the reaction Xe+Sn at 50 A.MeV has lead to the identification of the role of out-of-equilibrium aspects in the production of intermediate mass fragments (IMF). First, it is shown that the experimental observations are incompatible with a model in which a very hot layer of matter is primarily responsible for the production of IMF at intermediate velocity. Next, the same data are compared with a calculation using the quantum molecular dynamics approach (QMD). the quality of agreement with the predictions of this model allows to draw conclusions concerning the production mechanism of fragments. The IMF originate from region that is intermediate between the projectile and the target. It is furthermore shown that this region is not in thermal equilibrium, that the fragments are pre-formed and that their velocity and composition strongly depend on the initial conditions of the reaction. The quasi-projectile and the quasi-target, on the other hand, are only mildly influenced by the collision and their excitation energies are estimated to be below the limit at which multifragmentation will take place. In parallel, an analysis is carried out which correlates he multiplicity of the IMF with the violence of the collision. This shows that a proper analysis of a process as complex as nuclear multifragmentation must simultaneously involve kinetic variables (velocity, energy,...) as well as static ones (multiplicity. charge distribution,...). (author)

  3. Quasielastic reactions

    International Nuclear Information System (INIS)

    Hansen, O.

    1983-01-01

    A brief review is presented of the experimental and theoretical situation regarding transfer reactions and inelastic scattering. In the first category there is little (very little) precision data for heavy projectiles and consequently almost no experience with quantitative theoretical analysis. For the inelastic scattering the rather extensive data strongly supports the coupled channels models with collective formfactors. At the most back angles, at intensities about 10 -5 of Rutherford scattering, a second, compound-like mechanism becomes dominant. The description of the interplay of these two opposite mechanisms provides a new challenge for our understanding

  4. Probing nuclear structure with nucleons; Sonder la structure nucleaire avec des nucleons

    Energy Technology Data Exchange (ETDEWEB)

    Bauge, E. [CEA Bruyeres-le-Chatel, Service de Physique Nucl aire, 91 (France)

    2007-07-01

    The goal of this lecture is to show how nucleon scattering can be used to probe the structure of target nuclei, and how nucleon scattering observables can be interpreted in terms of nuclear structure using microscopic optical potentials. After a brief overview of the specificities of nucleon-nucleus scattering, and a quick reminder on scattering theory, the main part of this lecture is devoted to the construction of optical potentials in which the target nuclei structure information is folded with an effective interaction. Several examples of such microscopic optical model potentials are given. (author)

  5. Nuclear reactions

    International Nuclear Information System (INIS)

    Corner, J.; Richardson, K.; Fenton, N.

    1990-01-01

    Nuclear reactions' marks a new development in the study of television as an agency of public policy debate. During the Eighties, nuclear energy became a major international issue. The disasters at Three-mile Island and Chernobyl created a global anxiety about its risks and a new sensitivity to it among politicians and journalists. This book is a case-study into documentary depictions of nuclear energy in television and video programmes and into the interpretations and responses of viewers drawn from many different occupational groupings. How are the complex and specialist arguments about benefit, risk and proof conveyed through the different conventions of commentary, interview and film sequence? What symbolic associations does the visual language of television bring to portrayals of the issue? And how do viewers make sense of various and conflicting accounts, connecting what they see and hear on the screen with their pre-existing knowledge, experience and 'civic' expectations. The authors examine some of the contrasting forms and themes which have been used by programme makers to explain and persuade, and then give a sustained analysis of the nature and sources of viewers' own accounts. 'Nuclear Reactions' inquires into the public meanings surrounding energy and the environment, spelling out in its conclusion some of the implications for future media treatments of this issue. It is also a key contribution to the international literature on 'television knowledge' and the processes of active viewing. (author)

  6. Fluctuations in a system depending on several random parameters. Application to reactors (1962); Fluctuations d'un systeme dependant de plusieurs parametres aleatoires. Application aux reacteurs nucleaires (1962)

    Energy Technology Data Exchange (ETDEWEB)

    Blaquiere, A [Faculte des Sciences de Paris, 75 (France); Pachowska, R [Universite Technique de Varsovie (Poland)

    1962-07-01

    We have previously developed a method for studying neutronic fluctuations in nuclear reactors using the analogy between the behaviour of a reactor and that of certain common radioelectric circuits. The fluctuations may then be calculated by introducing into the circuit a suitable noise source. By this method we have been able to consider the overall fluctuations in a particularly simple form and we have provided a physical significance for certain results obtained more laboriously by other methods. The object of the present report is to generalise this method and in particular to extend it to the case of a reactor having a cellular structure and to apply it to fluctuations within a cell. It is thus shown that the fluctuations in a cell are the resultant of two terms: - a rapidly evolving Poissonian noise, not related to the overall fluctuations; - a slowly evolving noise, when the reactor is not too far from criticality, which is related to the overall fluctuations. The first term arises from a rapid 'ordering' of the system, during which time the cells come mutually into equilibrium. The second term is due to the coordinated evolution of all the cells, after the end of the first transitory phase. The conclusions reached show that it would be useful to complete the study with an analysis of non-linear phenomena which can considerably influence the transitory behaviour of the cells during the initial pre-equilibrium phase. This report also Stresses the relationship of the new method to the old methods. It tends also to place pile fluctuation theory in a more general framework, that of the fluctuations of a system depending on several random parameters; from this point of view, the method could easily be transposed and adapted to the study of other physical problems of this type. (authors) [French] Nous avons precedemment developpe une methode d'etude des fluctuations neutroniques des reacteurs nucleaires mettant a profit l'analogie entre le comportement d

  7. Corrosion by cooling gases in nuclear reactors; la corrosion par les gaz caloporteurs dans les reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Darras, R. [Commissariat a l' energie atomique et aux energies alternatives - CEA, Centre de Saclay, Section d' etude de la corrosion par gaz et metaux liquides (France)

    1960-07-01

    This article begins with a review of the various materials which can be used and the cooling gases in which they may be heated, emphasis being placed on the importance of reaching temperatures as high as possible. This is followed by a few general remarks on the dry oxidation of metals and alloys, particularly with regard to diffusion phenomena and their various possible mechanisms, and also the methods of investigation employed. Finally, the behaviour of the chief nuclear materials heated in the various gases is studied successively. Materials used for fuel (metallic uranium, uranium oxide, carbides and silicides), canning materials (magnesium, aluminium, zirconium, beryllium, stainless and refractory steels), structural materials (ordinary or slightly alloyed steels), and finally moderators (graphite, beryllium oxide) are deal with in this way. This account is backed up both by the results obtained at the CEA and by work published outside or abroad up to the present day. In conclusion, every effort has been made to direct future research on the basis of the foregoing. Reprint of a paper published in Industries Atomiques - no. 9/10, 1959, p. 3-23 [French] Dans cet article, on passe tout d'abord en revue les divers materiaux utilisables et les gaz de refroidissement dans lesquels ils peuvent etre chauffes, en insistant sur l'interet d'atteindre des temperatures aussi elevees que possible. On rappelle ensuite quelques generalites sur l'oxydation seche des metaux et alliages, notamment en ce qui concerne les phenomenes de diffusion et leurs divers mecanismes possibles ainsi que les methodes d'etude. Enfin, le comportement des principaux materiaux nucleaires chauffes dans les divers gaz est etudie successivement. On traita ainsi des materiaux combustibles (uranium metallique, oxyde, carbures et siliciures d'uranium), des materiaux de gainage (magnesium, aluminium, zirconium, beryllium, aciers inoxydables et refractaires), des materiaux de structure (aciers ordinaires

  8. A study of switch circuits for use as safety devices in nuclear reactors; Etude de circuits de commutation destines a la securite des reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-12-15

    The author reviews briefly a few basic assemblies using electromagnetic relays for safety circuits in nuclear reactors; he then studies the use of static relays with a shorter time of response, based on impedance changes in a self-inductance consisting of a coil with a magnetic core having a rectangular hysteresis cycle. The author examines in particular the way in which it functions and the method of determining the parameters. (author) [French] L'auteur apres avoir examine sommairement en revue quelques montages de base des circuits de securite des reacteurs nucleaires utilisant des relais electromecaniques, etudie l'emploi des relais statiques a plus grande vitesse de reponse bases sur la variation d'impedance que presente une self-inductance realisee a l'aide d'une bobine enroulee autour d'un noyau magnetique a cycle d'hysteresis rectangulaire. En particulier, il en examine le mode de fonctionnement et la determination des parametres. (auteur)

  9. Description of methods for making activation detectors for use in nuclear reactors; Description des procedes de fabrication des detecteurs d'activation utilises dans les reacteurs nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Barbalat, R; Le Coguie, R; Leger, P; Salon, L; Thierry, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-07-01

    A brief description of methods currently used for making activation detectors, thin films and various deposits used in nuclear reactors. The thicknesses required vary from about a few tenths of a micron to a few tenths of a millimeter. Different techniques are used for fixing the large variety of elements: rolling, moulding, painting, electrolysis, vacuum deposition, thin films, wires, enamels, protective linings, etc. (authors) [French] Expose succinct des procedes actuellement mis en oeuvre pour la realisation des detecteurs d'activation, feuilles minces et depots divers utilises dans les reacteurs nucleaires. La gamme des epaisseurs necessaires s'etendant approximativement des dixiemes de micrometre aux dixiemes de millimetre. La diversite des elements a fixer justifiant les techniques differentes selon les cas: laminage, moulage, peinture, electrolyse, depot sous vide, couches minces, fils, emaux, revetements protecteurs, etc. (auteurs)

  10. Installation and testing of the 150keV high current pulsed accelerator installed at the Service de Physique Nucleaire in Bruyeres-le-Chatel

    International Nuclear Information System (INIS)

    Dandine, Andre; Sinopoli, Louis.

    1976-01-01

    A 150keV accelerator installed at the Service de Physique Nucleaires in Bruyeres-le-Chatel is described which has been equipped especially for the preparation of the nuclear experiments carried out with the EN 7MV tandem Van de Graaff, and for the completion of totally independent experiments. Details of the ion optical arrangement and the pulsing system are presented; unanalysed beams of intensity 1 to 2mA are obtained accelerating either protons or deuterons. In the pulsed mode, at 1.25 MHz or 2.5MHz, the average intensity of the analysed beam is 8 to 10μA and the pulse length is 2ns [fr

  11. On intermediate structures in heavy ion reactions

    International Nuclear Information System (INIS)

    Rotter, I.

    1977-01-01

    The conceptions of the nuclear reaction theory are reinvestigated on the basis of the continuum shell model. The correlation of the resonance states via the continuum can lead to intermediate structures in the cross section. (Auth.)

  12. Student Research in Rocket and Plume-Reaction Kinetics

    National Research Council Canada - National Science Library

    Fontijn, Arthur

    1998-01-01

    Semi-empirical configuration interaction (SECI) theory has been extended to predict activation barriers for combustion reactions of boron group halide oxidation reactions, Good agreement with experiments has been obtained...

  13. Excitations in superfluid systems: contributions of the nuclear structure; Excitations dans les systemes superfluides: contributions de la structure nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Khan, E

    2005-12-15

    The author presents successively the theoretical aspect, the experimental aspect and the applied aspect of excitations in nuclear structures. The quasi-particle random phase approximation (QRPA) tool is first described. Recent approaches on QRPA are based on the theory of the density function where the ground state and excited states are described from the same nucleon-nucleon interaction. 2 methods for measuring the collective excitations are then presented: the proton scattering that has the potentiality to investigate the evolution of magicity, the second method is in fact a new method for measuring the giant mono-polar resonance (GMP) in exotic nuclei. Nuclear reactions are considered as a compulsory step on the way from observables like cross-sections to nuclear structure. The author highlights the assets of the convolution model that can generate the optical potential from the effective nucleon-nucleon interaction and from proton and neutron densities of the nuclei involved. R-processes in nucleosynthesis and neutron stars are reviewed as applications of collective excitations in the field of nuclear astrophysics. (A.C.)

  14. Effets du milieu sur la propagation des neutrinos dans la matiere nucleaire

    CERN Document Server

    Margueron, J

    2001-01-01

    We study the elementary interactions between neutrinos and dense matter in a proroneutron star. Equations of state obtained with different nuclear effective interactions (skyrme, Gogny, relativistic Lagrangians) are first discussed.Then we characterize their stability in spin and isospin. We derive magnetic susceptibilities for all isospin asymmetry values as a function of Landau parameters G^{tau tau'}_0 (where tau, tau' = proton or neutron)We calculate nthe pure neutron matter response functions with and withoutcharge exchange, describing nuclear correlations in both approaches : non-relativistic and relativistic. At the end we calculate neutrino mean free paths for neutral current and charged current reactions.Comparisons between relativistic and non-relativistic approaches allow us to identify relativistic effects in nuclear matter at densities as low as twice the saturation density.RPA correlations make the medium more transparent to neutrinos compared to free Fermi gas.

  15. The nuclear industry and public hearings; L'industrie nucleaire et le debat public

    Energy Technology Data Exchange (ETDEWEB)

    Mansillon, Y. [Commission Nationale du Debat Public, 75 - Paris (France)

    2007-02-15

    Major decisions about the French nuclear industry have been made, it is often said, without sufficiently informing and consulting the population. Laws in 1995 and 2002 provide for public hearings in order to inform the public and obtain its reactions to big projects of national interest. The responsibility for organizing a hearing is vested in an independent administrative authority, the National Commission of Public Debate (CNDP). Within 2 years, 5 issues related to the nuclear industry have been referred to it: 1) the ITER project at Cadarache in april 2003, 2) the George-Besse-II project to replace the present uranium enrichment plant at Tricastin in april 2004, 3) the research reactor Jules-Horowitz project at Cadarache in july 2004, 4) the EPR project at Flamanville in november 2004, and 5) the management of radioactive wastes in february 2005. The hearings already represent a fundamental innovation compared with earlier practices.

  16. Spallation reactions; Reactions de spallation

    Energy Technology Data Exchange (ETDEWEB)

    Cugon, J.

    1996-12-31

    Spallation reactions dominate the interactions of hadrons with nuclei in the GeV range (from {approx} 0.1 to {approx} 10 GeV). They correspond to a sometimes important ejection of light particles leaving most of the time a residue of mass commensurate with the target mass. The main features of the experimental data are briefly reviewed. The most successful theoretical model, namely the intranuclear cascade + evaporation model, is presented. Its physical content, results and possible improvements are critically discussed. Alternative approaches are shortly reviewed. (author). 84 refs.

  17. Calculation of the shock-wave in the region close to an underground nuclear explosion (method Cades); Calcul de l'onde de choc en zone proche d'une explosion nucleaire souterraine (methode cades)

    Energy Technology Data Exchange (ETDEWEB)

    Supiot, F; Brugies, J [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    The outline of a method is presented for calculating the characteristics of a shock wave produced by an underground nuclear explosion (pressure, wave velocity, velocity of the medium, energy left in the medium by the shock, etc.). By means of an application to a granitic medium and of a comparison with results obtained during French nuclear explosions, it has been possible to show the good agreement existing between the calculations and the experimental results. The advantages of such a method for studying the industrial applications of underground nuclear explosions are stressed. (authors) [French] On expose les grandes lignes d'une methode de calcul des caracteristiques de l'onde de choc issue d'une explosion nucleaire souterraine (pression, vitesse de l'onde, vitesse du milieu, energie deposee par le choc dans le milieu...). Une application a un milieu granitique et une comparaison aux resultats obtenus au cours d'explosions nucleaires francaises permet de montrer la bonne concordance entre le calcul et les resultats experimentaux. On souligne l'interet d'une telle, methode pour l'etude d'applications industrielles des explosions nucleaires souterraines. (auteurs)

  18. Cross sections for multistep direct reactions

    International Nuclear Information System (INIS)

    Demetriou, Paraskevi; Marcinkowski, Andrzej; Marianski, Bohdan

    2002-01-01

    Inelastic scattering and charge-exchange reactions have been analysed at energies ranging from 14 to 27 MeV using the modified multistep direct reaction theory (MSD) of Feshbach, Kerman and Koonin. The modified theory considers the non-DWBA matrix elements in the MSD cross section formulae and includes both incoherent particle-hole excitations and coherent collective excitations in the continuum, according to the prescriptions. The results show important contributions from multistep processes at all energies considered. (author)

  19. Quantum theory of scattering

    CERN Document Server

    Wu Ta You

    1962-01-01

    This volume addresses the broad formal aspects and applications of the quantum theory of scattering in atomic and nuclear collisions. An encyclopedic source of pioneering work, it serves as a text for students and a reference for professionals in the fields of chemistry, physics, and astrophysics. The self-contained treatment begins with the general theory of scattering of a particle by a central field. Subsequent chapters explore particle scattering by a non-central field, collisions between composite particles, the time-dependent theory of scattering, and nuclear reactions. An examinati

  20. Waltz's Theory of Theory

    DEFF Research Database (Denmark)

    Wæver, Ole

    2009-01-01

    -empiricism and anti-positivism of his position. Followers and critics alike have treated Waltzian neorealism as if it was at bottom a formal proposition about cause-effect relations. The extreme case of Waltz being so victorious in the discipline, and yet being consistently mis-interpreted on the question of theory......, shows the power of a dominant philosophy of science in US IR, and thus the challenge facing any ambitious theorising. The article suggests a possible movement of fronts away from the ‘fourth debate' between rationalism and reflectivism towards one of theory against empiricism. To help this new agenda...

  1. Parity violation in neutron induced reactions

    International Nuclear Information System (INIS)

    Gudkov, V.P.

    1991-06-01

    The theory of parity violation in neutron induced reactions is discussed. Special attention is paid to the energy dependence and enhancement factors for the various types of nuclear reactions and the information which might be obtained from P-violating effects in nuclei. (author)

  2. Neutron resonance absorption theory

    International Nuclear Information System (INIS)

    Reuss, P.

    1991-11-01

    After some recalls on the physics of neutron resonance absorption during their slowing down, this paper presents the main features of the theoretical developments performed by the french school of reactor physics: the effective reaction rate method so called Livolant-Jeanpierre theory, the generalizations carried out by the author, and the probability table method [fr

  3. Chain reaction

    International Nuclear Information System (INIS)

    Balogh, Brian.

    1991-01-01

    Chain Reaction is a work of recent American political history. It seeks to explain how and why America came to depend so heavily on its experts after World War II, how those experts translated that authority into political clout, and why that authority and political discretion declined in the 1970s. The author's research into the internal memoranda of the Atomic Energy Commission substantiates his argument in historical detail. It was not the ravages of American anti-intellectualism, as so many scholars have argued, that brought the experts back down to earth. Rather, their decline can be traced to the very roots of their success after World War II. The need to over-state anticipated results in order to garner public support, incessant professional and bureaucratic specialization, and the sheer proliferation of expertise pushed arcane and insulated debates between experts into public forums at the same time that a broad cross section of political participants found it easier to gain access to their own expertise. These tendencies ultimately undermined the political influence of all experts. (author)

  4. Institut de Physique Nucleaire d'Orsay. Highlights and achievements 2008-2013

    International Nuclear Information System (INIS)

    2013-01-01

    Activities of the Institute through the 2008-2013 period, have been considerable and a detailed description of all of them would have resulted in a relatively large document. The choice was then made to only describe a selection of highlights from the activities of the different groups during the last 5 years. This concerns the five main scientific topics of the institute that are: 1- Nuclear Structure and Dynamics: The highlights described in this section concern the activities of two different research groups 'NESTER' and 'NIM'; 2 - Hadrons and Hadronic Matter: This section concerns the three teams involved in the CLASS collaboration at JLab, the HADES collaboration at GSI and the ALICE collaboration at LHC. All three are part of the group 'PHEN'; 3- Physics and Chemistry of Nuclear Energy: This section covers, on one hand, activities related to Nuclear Data and Simulations of novel option for nuclear energy production within the group 'PACS' and, on the other hand, all the activities that are performed within the 'RC (Radio-chemistry group)'; 4- Astrophysics: This section concerns nuclear astrophysics research activity at the group 'NESTER', the astro-chemistry activity at the 'NIM' group and the astro-particle activity within the 'AUGER' collaboration in the group 'PHEN'; 5 - Theory: This activity concerns mainly the 'Theory' group. Beside these five scientific topics a multidisciplinary activity based mainly on the use of accelerated nanoparticles with the TANDEM accelerator at ALTO is also described. Two additional sections are devoted in the document to summarize the activities related to: 1 -Accelerator physics and technology; 2 - Detector technology, instrumentation and data acquisition and processing. A separate paragraph gives a status report and highlights from the main facilities in the Institute such as ALTO, SUPRATECH and CACAO. The activities on 'Dosimetry' in one hand and on 'Safety and Radiation Protection' on the other hand as well as an overview

  5. Variational transition-state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.; Garrett, B.C.

    1980-01-01

    A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

  6. Multi-step direct reactions

    International Nuclear Information System (INIS)

    Koning, A.J.

    1992-07-01

    In recent years a variety of statistical theories has been developed concerning multistep direct (MSD) nuclear reactions. In addition, dominant in applications is a whole class of semiclassical models that may be subsumed under the heading of 'generalized exciton models'; these are basically MSD-type extensions on top of compound-like concepts. In this report the relation between their underlying statistical MSD-postulates are highlighted. A command framework is sketched that enables to generate the various MSD theories through assigning statistical properties to different parts of the nuclear Hamiltonian. Then it is shown that distinct forms of nuclear randomness are embodied in the mentioned theories. All these theories appear to be very similar at a qualitative level. In order to explain the high energy-tails and forward-peaked angular distribution typical for particles emitted in MSD reactions, it is imagined that the incident continuum particle stepwise looses its energy and direction in a sequence of collisions, thereby creating new particle-hole pairs in the target system. At each step emission may take place. The statistical aspect comes in because many continuum states are involved in the process. These are supposed to display chaotic behavior, the associated randomness assumption giving rise to important simplifications in the expression for MSD emission cross sections. This picture suggests that mentioned MSD models can be interpreted as a variant of essentially one and the same theory. 113 refs.; 25 figs.; 9 tabs

  7. Study of consistency between (γ,xn), [(γ,n) (γ,np)] and (γ2n) reaction cross sections using data systematics

    International Nuclear Information System (INIS)

    Varlamov, V.V.; Ishkhanov, B.S.

    2002-08-01

    The majority of published data for photoneutron reaction both total and partial cross section data obtained using both bremsstrahlung and quasimonoenergetic photon beams has been analyzed systematically. The last kind data were treated separately for results obtained at USA National Lawrence Livermore Laboratory and at Centre d.Etudes Nucleaires de Saclay (France). It was found out that as a rule total photoneutron reaction cross sections obtained at Livermore differ (being smaller in amplitude) from that of other laboratories. The Saclay-Livermore data discrepancies were analyzed in details. Combined the result of this analysis with that of analysis of partial photoneutron reactions [(γ,n) + (γ,np)] and (γ,2n) cross sections balance between Livermore and Saclay data published before the following recommendation was formulated: for reliable balance of total photoneutron (γ,xn) and partial [(γ,n) + [(γ,np)] and (γ,2n) reactions cross section absolute values the Livermore (not Saclay) data must be used but multiplied to the parameter 1.122. Saclay total reaction data could be used directly but partial reaction data must be recalculated via complex procedure. (author)

  8. Study of semi-conductor spectrometers for high counting rates. Application to the study of the reaction {sup 31}P (p, {alpha}{sub 0}): E{sub p} < 2 MeV; Etude de spectrometres a semi-conducteurs pour forts taux de comptage application a l'etude de la reaction {sup 31}P (p, {alpha}0): E{sub p} < 2 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Ligeon, E [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

    1967-10-01

    The study of nuclear reactions involving particles of low charge (E < 2 MeV) calls for spectrometers of high resolving power. In many experiments however, the counting rate is high because of Coulomb scattering at the target: this results in a distortion of the experimental spectra and a loss of resolving power in the detection equipment. The first part of the work is devoted to an evaluation of the resolving power obtained with silicon-detector spectrometers. A study of the elastic scattering of protons by {sup 31}P shows which are the factors limiting the resolving power. In the second part we examine the various types of spectrometer which can be used in the case of a high count-rate. We have built an apparatus which can be used for carrying out spectrometry on particles produced by nuclear reactions, for a total, count-rate of 10{sup 5} counts/sec. (author) [French] L'etude des reactions nucleaires avec particules chargees a basse energie (E < 2 MeV) exige des spectrometres de haute resolution. Cependant, dans de nombreuses experiences le taux de comptage est eleve, par suite de la diffusion coulombienne sur la cible; on observe alors une distorsion des spectres experimentaux et une perte de resolution de l'ensemble de detection. La premiere partie de ce travail est consacree a l'evaluation de la resolution obtenue avec des spectrometres utilisant des detecteurs au silicium. L'etude de la diffusion elastique des protons sur le {sup 31}P montre quels sont les facteurs qui limitent la resolution. Dans une deuxieme partie, nous etudions les differents types de spectrometres que l'on peut utiliser dans le cas d'un taux de comptage eleve. Nous avons construit un appareil qui permet de faire la spectrometrie de particules, provenant de reactions nucleaires, pour un taux de comptage total de 10{sup 5} c/s. (auteur)

  9. Study of semi-conductor spectrometers for high counting rates. Application to the study of the reaction {sup 31}P (p, {alpha}{sub 0}): E{sub p} < 2 MeV; Etude de spectrometres a semi-conducteurs pour forts taux de comptage application a l'etude de la reaction {sup 31}P (p, {alpha}0): E{sub p} < 2 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Ligeon, E. [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

    1967-10-01

    The study of nuclear reactions involving particles of low charge (E < 2 MeV) calls for spectrometers of high resolving power. In many experiments however, the counting rate is high because of Coulomb scattering at the target: this results in a distortion of the experimental spectra and a loss of resolving power in the detection equipment. The first part of the work is devoted to an evaluation of the resolving power obtained with silicon-detector spectrometers. A study of the elastic scattering of protons by {sup 31}P shows which are the factors limiting the resolving power. In the second part we examine the various types of spectrometer which can be used in the case of a high count-rate. We have built an apparatus which can be used for carrying out spectrometry on particles produced by nuclear reactions, for a total, count-rate of 10{sup 5} counts/sec. (author) [French] L'etude des reactions nucleaires avec particules chargees a basse energie (E < 2 MeV) exige des spectrometres de haute resolution. Cependant, dans de nombreuses experiences le taux de comptage est eleve, par suite de la diffusion coulombienne sur la cible; on observe alors une distorsion des spectres experimentaux et une perte de resolution de l'ensemble de detection. La premiere partie de ce travail est consacree a l'evaluation de la resolution obtenue avec des spectrometres utilisant des detecteurs au silicium. L'etude de la diffusion elastique des protons sur le {sup 31}P montre quels sont les facteurs qui limitent la resolution. Dans une deuxieme partie, nous etudions les differents types de spectrometres que l'on peut utiliser dans le cas d'un taux de comptage eleve. Nous avons construit un appareil qui permet de faire la spectrometrie de particules, provenant de reactions nucleaires, pour un taux de comptage total de 10{sup 5} c/s. (auteur)

  10. Special Nuclear Material Control by the Power Reactor Operator; Controle des Matieres Nucleaires Speciales par l'Exploitant d'une Centrale Nucleaire; Spetsial'nyj kontrol' nalichiya yadernykh materialov operatorom ehnergeticheskogo reaktora; Control de Materiales Nucleares Especiales por Parte de Quienes Operan el Reactor de Potencia

    Energy Technology Data Exchange (ETDEWEB)

    Cordin, R. A. [Yankee Atomic Electric Company, Boston, MA (United States)

    1966-02-15

    insurance programme. (author) [French] L'uranium, combustible relativement nouveau et extremement interessant pour la production d'electricite, doit faire l'objet d'un controle tres strict depuis le moment ou l'exploitant de la centrale en devient financierement responsable jusqu'a celui oti, sous forme de combustible partiellement epuise, la matiere est transferee dans une autre installation et oti l'on recupere ce qui reste de sa valeur initiale. La plupart des exploitants de centrales nucleaires dirigeaient des centrales alimentees par des combustibles fossiles avant l'avenement de l'energie nucleaire et ils ont etabli depuis longtemps un controle etendu et efficace de ces combustibles fossiles. L'exploitant d'une centrale nucleaire doit exercer un controle non moins efficace sur les matieres nucleaires speciales utilisees dans son installation. La technique de l'exploitation des centrales nucleaires n'est pas ancienne et, au cours de, son existence relativement breve, les ingenieurs et hommes de science des Etats-Unis ont constamment ameliore les plans des centrales et les methodes d'exploitation afin de reduire les couts et de permettre aux centrales nucleaires de concurrencer les centrales classiques. La gestion des matieres nucleaires doit etre aussi moderne et efficace que possible pour assurer que les progres technologiques grace auxquels les prix on pu etre reduits ne soient pas mis en echec par des insuffisances dans la manipulation du combustible nucleaire et la tenue de la comptabilite des stocks. Pour assurer la gestion des matieres nucleaires, il faut que l'exploitant de la centrale etablisse et tienne a jour une comptabilite complete et detaillee, sans etre necessairement complexe pour autant; en fait, la simplicite est extremement souhaitable. Bien que le combustible nucleaire soit nouveau et qu'il n'ait rien de commun avec les combustibles classiques, aucun secret ne doit s'y attacher. Le controle des matieres nucleaires dans le cadre de la gestion des

  11. Fragmentation processes in nuclear reactions

    International Nuclear Information System (INIS)

    Baur, G.; Roesel, F.; Trautmann, D.; Shyam, R.

    1983-10-01

    Fragmentation processes in nuclear collisions are reviewed. The main emphasis is put on light ion breakup at nonrelativistic energies. The post- and prior-form DWBA theories are discussed. The post-form DWBA, appropriate for the ''spectator breakup'' describes elastic as well as inelastic breakup modes. This theory can also account for the stripping to unbound states. The theoretical models are compared to typical experimental results to illustrate the various possible mechanisms. It is discussed, how breakup reactions can be used to study high-lying single particle strength in the continuum; how it can yield information about momentum distributions of fragments in the nucleus. (orig.)

  12. Ring Theory

    CERN Document Server

    Jara, Pascual; Torrecillas, Blas

    1988-01-01

    The papers in this proceedings volume are selected research papers in different areas of ring theory, including graded rings, differential operator rings, K-theory of noetherian rings, torsion theory, regular rings, cohomology of algebras, local cohomology of noncommutative rings. The book will be important for mathematicians active in research in ring theory.

  13. Game theory

    DEFF Research Database (Denmark)

    Hendricks, Vincent F.

    Game Theory is a collection of short interviews based on 5 questions presented to some of the most influential and prominent scholars in game theory. We hear their views on game theory, its aim, scope, use, the future direction of game theory and how their work fits in these respects....

  14. On the treatment of exchange effects in direct reactions

    International Nuclear Information System (INIS)

    Bencze, G.; Chandler, C.; Argonne National Lab., IL; New Mexico Univ., Albuquerque

    1985-01-01

    Exchange effects in direct reactions are investigated in the framework of the general algebraic theory of identical particle scattering. It is shown that effects due to the permutation symmetry of the system can be separated from the treatment of reaction dynamics. Dynamical aspects of the problem are investigated within the framework of the channel coupling class of N-body theories. (orig.)

  15. Health problems raised by the elimination of radioactive wastes and nuclear accidents; Problemes sanitaires poses par l'elimination des dechets radioactifs et par les accidents nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Jammet, H; Mechali, D; Dousset, M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1964-07-01

    The rapid development of nuclear energy demands an urgent solution to the health problems arising from the discharge into the environment of radioactive residues produced by nuclear installations. - To be able to evaluate the risks run by the population and to fix tolerance limits for waste discharge, it is necessary to possess an exact knowledge of the course taken by the radioelements discharged, from their source until they reach man. The incorporation of radioelements in food cycles is the first risk to take into consideration. The factors involved in all stages of this transmission must be foreseen, whether they concern physical or biological media, because of their continuity and their interdependence. Finally, socio-economic and dietetic data must be collected in order that the risks and tolerance levels estimated are based on concrete and experimental rather than theoretical knowledge. The risk of nuclear accidents in the atomic industry, although very improbable, must be taken into consideration because of the seriousness of their consequences. The health problems arise in the field of professional hygiene on the one hand and in that of public hygiene on the other. In the first field the risk is two-fold and involves irradiation and contamination. The public sphere is reduced essentially to the risk of contamination by radioactive substances accidentally released in the surrounding medium. The health studies to be conducted in this field therefore include research not only on irradiation or contamination therapeutics but also on the transfer of radioelements from the accident site to man, mainly through food cycles, in their physical and in their biological components. Studies of this kind form the basis of decisions in the health field which would have to be taken in the case of an accident. (authors) [French] Le developpement rapide de l'energie nucleaire rend urgente la solution des problemes sanitaires poses par le rejet dans le milieu ambiant des

  16. Nuclear structure in deep-inelastic reactions

    International Nuclear Information System (INIS)

    Rehm, K.E.

    1986-01-01

    The paper concentrates on recent deep inelastic experiments conducted at Argonne National Laboratory and the nuclear structure effects evident in reactions between super heavy nuclei. Experiments indicate that these reactions evolve gradually from simple transfer processes which have been studied extensively for lighter nuclei such as 16 O, suggesting a theoretical approach connecting the one-step DWBA theory to the multistep statistical models of nuclear reactions. This transition between quasi-elastic and deep inelastic reactions is achieved by a simple random walk model. Some typical examples of nuclear structure effects are shown. 24 refs., 9 figs

  17. String theory

    International Nuclear Information System (INIS)

    Chan Hongmo.

    1987-10-01

    The paper traces the development of the String Theory, and was presented at Professor Sir Rudolf Peierls' 80sup(th) Birthday Symposium. The String theory is discussed with respect to the interaction of strings, the inclusion of both gauge theory and gravitation, inconsistencies in the theory, and the role of space-time. The physical principles underlying string theory are also outlined. (U.K.)

  18. Kinetics of chemical reactions initiated by hot atoms

    International Nuclear Information System (INIS)

    Firsova, L.P.

    1977-01-01

    Modern ideas about kinetics of chemical reactions of hot atoms are generalized. The main points of the phenomenological theories (''kinetic theory'' of Wolfgang-Estrup hot reactions and the theory of ''reactions integral probability'' of Porter) are given. Physico-chemical models of elastic and non-elastic collisions are considered which are used in solving Boltzmann integro-differential equations and stochastic equations in the Porter theory. The principal formulas are given describing probabilities or yields of chemical reactions, initiated with hot atoms, depending on the distribution functions of hot particles with respect to energy. Briefly described are the techniques and the results of applying the phenomenological theories for interpretation of the experimental data obtained during nuclear reactions with hot atoms, photochemical investigations, etc. 96 references are given

  19. Development of mercury porosimeter. Application to nuclear graphite studies (1961); Mise au point d'un porosimetre a mercure. Application a l'etude des graphites nucleaires (1961)

    Energy Technology Data Exchange (ETDEWEB)

    Bocquet, M; Genisson, J; Sailleau, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    A mercury porosimeter, model IFP-CEA, has been developed for application to nuclear graphite studies. The apparatus is based on the capillary depression phenomenon. The relationship between the radius of a pore and the pressure at which mercury fills it is pr = -2 {sigma} cos {theta} ( {sigma} is the surface tension, {theta} the angle of contact of the mercury). After some theoretical consideration, the apparatus is described. The mercury pressure is increased step-wise from 0 to 1000 kg/cm{sup 2} thus yielding the complete distribution of pores from 92 {mu} to 75 A. Results are, then presented concerning nuclear graphites which show the evolution of the porous structure under the effect of bitumen impregnation. In general, the volume of the large pores decreases while that of the small pores increases. The structure of impregnated products appears to depend to a certain extent on that of the starting materials. It has also been possible to study other products with this porosimeter; the range of measurements possible is such that it may be used for the study of the majority of porous materials. (authors) [French] Un porosimetre a mercure modele IFP-CEA a ete mis au point en vue de son application a l'etude de graphites nucleaires. Le fonctionnement de l'appareil repose sur le phenomene de depression capillaire. On etablit la relation existant entre le rayon r d'un pore et la pression p pour laquelle le mercure peut y penetrer: pr = -2 {sigma} cos {theta} ( {sigma} tension superficielle, {theta} angle de contact du mercure). Apres quelques considerations theoriques, l'appareil utilise est decrit. Il permet de faire varier par palier la pression du mercure entre 0 et 1000 kg/cm{sup 2} et d'etablir ainsi la distribution complete des rayons de pores compris entre 92 {mu} et 75 A. Les resultats d'une etude faite sur des graphites nucleaires sont alors presentes faisant apparaitre l'evolution de la structure poreuse sous l'effet des impregnations au brai. D'une facon

  20. Heavy stable isotopes of oxyanion-forming metals and metalloids (Cr, Se, U, Sb, and Te) as indicators of redox reactions: Theory, systematics, and the outlook for practical applications.

    Science.gov (United States)

    Johnson, T. M.

    2016-12-01

    The complex chemical behaviors of Cr, Se, U, Sb, and Te present challenges as we try to understand, predict, and/or manipulate their mobility, bioavailability, and toxicity in the environment. Redox reactions are particularly important and complex. In natural systems, aqueous concentrations and speciation can be used to infer the occurrence and rates of redox reactions, but are often of limited usefulness, for example when a reaction product is insoluble and its production is not readily observed in the field. Stable isotope ratio shifts in these elements can provide direct evidence for the occurrence of reduction, a critically important process that usually renders their soluble and mobile oxidized forms insoluble (or less soluble, in the case of Sb). Reduction kinetics differ between isotopes, and the remaining unreacted, oxidized contaminant becomes progressively shifted in its isotope ratio as reduction proceeds, providing a direct indicator of reduction in natural systems. Estimates of the extent of reduction are possible, but carry considerable uncertainty: The magnitude of isotopic fractionation induced by a reaction depends on the reaction mechanism and conditions, and thus prediction of fractionation factors for specific locations is uncertain. Furthermore, the simple Rayleigh distillation model is inaccurate due to complex reactive transport dynamics in aquifers and surface water systems. Nonetheless, useful estimates of reduction rates have been made and should be increasingly helpful as they are combined with other methods in environmental studies. Oxidation is less consistent in generating isotopic fractionation; this can be understood in terms of fundamental kinetic considerations. Furthermore, the reduced forms are usually solid and this further limits isotopic fractionation during oxidation. Sorption processes in some cases induce isotopic fractionation, but generally of smaller magnitude than reduction because bonding changes are relatively small

  1. 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.

  2. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, A.V.

    2002-01-01

    The status of string theory is reviewed, and major recent developments - especially those in going beyond perturbation theory in the string theory and quantum field theory frameworks - are analyzed. This analysis helps better understand the role and place of experimental phenomena, it is emphasized that there are some insurmountable problems inherent in it - notably the impossibility to formulate the quantum theory of gravity on its basis - which prevent it from being a fundamental physical theory of the world of microscopic distances. It is this task, the creation of such a theory, which string theory, currently far from completion, is expected to solve. In spite of its somewhat vague current form, string theory has already led to a number of serious results and greatly contributed to progress in the understanding of quantum field theory. It is these developments, which are our concern in this review [ru

  3. Variational transition state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1986-01-01

    This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

  4. A computational study of pyrolysis reactions of lignin model compounds

    Science.gov (United States)

    Thomas Elder

    2010-01-01

    Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted b-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free...

  5. Nuclear structure theory

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1989-01-01

    This report summarizes progress during the past year in the following areas of research: Pion charge exchange reactions, including a theory of the contribution of pion absorption and correlated double scattering to double charge exchange, new coupled channel calculations for single and double charge exchange from 14 C. Nuclear inelastic scattering, using quark models to calculate nuclear structure functions, and test for sensitivity to the substructure of nucleons in nuclei. Fluctuation-free statistical spectroscopy including the theory and computer programs for interacting-particle densities, spin cutoff factors, occupancies, strength sums, and other expectation values. Proposed research for the coming year in each area is presented

  6. Nuclear reactions. An introduction

    Energy Technology Data Exchange (ETDEWEB)

    Paetz gen. Schieck, Hans [Koeln Univ. (Germany). Inst. fuer Kernphysik

    2014-03-01

    Modern, self-contained introduction to the subject matter. Emphasizes the interplay between theory and experiment. Course-tested tutorial style, contains many derivations. Nuclei and nuclear reactions offer a unique setting for investigating three (and in some cases even all four) of the fundamental forces in nature. Nuclei have been shown - mainly by performing scattering experiments with electrons, muons, and neutrinos - to be extended objects with complex internal structures: constituent quarks; gluons, whose exchange binds the quarks together; sea-quarks, the ubiquitous virtual quark-antiquark pairs and, last but not least, clouds of virtual mesons, surrounding an inner nuclear region, their exchange being the source of the nucleon-nucleon interaction. The interplay between the (mostly attractive) hadronic nucleon-nucleon interaction and the repulsive Coulomb force is responsible for the existence of nuclei; their degree of stability, expressed in the details and limits of the chart of nuclides; their rich structure and the variety of their interactions. Despite the impressive successes of the classical nuclear models and of ab-initio approaches, there is clearly no end in sight for either theoretical or experimental developments as shown e.g. by the recent need to introduce more sophisticated three-body interactions to account for an improved picture of nuclear structure and reactions. Yet, it turns out that the internal structure of the nucleons has comparatively little influence on the behavior of the nucleons in nuclei, and nuclear physics - especially nuclear structure and reactions - is thus a field of science in its own right, without much recourse to subnuclear degrees of freedom. This book collects essential material that was presented in the form of lectures notes in nuclear physics courses for graduate students at the University of Cologne. It follows the course's approach, conveying the subject matter by combining experimental facts and

  7. Nuclear reactions. An introduction

    International Nuclear Information System (INIS)

    Paetz gen. Schieck, Hans

    2014-01-01

    Modern, self-contained introduction to the subject matter. Emphasizes the interplay between theory and experiment. Course-tested tutorial style, contains many derivations. Nuclei and nuclear reactions offer a unique setting for investigating three (and in some cases even all four) of the fundamental forces in nature. Nuclei have been shown - mainly by performing scattering experiments with electrons, muons, and neutrinos - to be extended objects with complex internal structures: constituent quarks; gluons, whose exchange binds the quarks together; sea-quarks, the ubiquitous virtual quark-antiquark pairs and, last but not least, clouds of virtual mesons, surrounding an inner nuclear region, their exchange being the source of the nucleon-nucleon interaction. The interplay between the (mostly attractive) hadronic nucleon-nucleon interaction and the repulsive Coulomb force is responsible for the existence of nuclei; their degree of stability, expressed in the details and limits of the chart of nuclides; their rich structure and the variety of their interactions. Despite the impressive successes of the classical nuclear models and of ab-initio approaches, there is clearly no end in sight for either theoretical or experimental developments as shown e.g. by the recent need to introduce more sophisticated three-body interactions to account for an improved picture of nuclear structure and reactions. Yet, it turns out that the internal structure of the nucleons has comparatively little influence on the behavior of the nucleons in nuclei, and nuclear physics - especially nuclear structure and reactions - is thus a field of science in its own right, without much recourse to subnuclear degrees of freedom. This book collects essential material that was presented in the form of lectures notes in nuclear physics courses for graduate students at the University of Cologne. It follows the course's approach, conveying the subject matter by combining experimental facts and experimental

  8. Kinetic theory of radiation effects

    International Nuclear Information System (INIS)

    Mansur, L.K.

    1987-01-01

    To help achieve the quantitative and mechanistic understanding of these processes, the kinetic theory of radiation effects has been developed in the DOE basic energy sciences radiation effects and fusion reactor materials programs, as well as in corresponding efforts in other countries. This discipline grapples with a very wide range of phenomena and draws on numerous sub-fields of theory such as defect physics, diffusion, elasticity, chemical reaction rates, phase transformations and thermodynamics. The theory is cast in a mathematical framework of continuum dynamics. Issues particularly relevant to the present inquiry can be viewed from the standpoints of applications of the theory and areas requiring further progress

  9. Supergravity theories

    International Nuclear Information System (INIS)

    Uehara, S.

    1985-01-01

    Of all supergravity theories, the maximal, i.e., N = 8 in 4-dimension or N = 1 in 11-dimension, theory should perform the unification since it owns the highest degree of symmetry. As to the N = 1 in d = 11 theory, it has been investigated how to compactify to the d = 4 theories. From the phenomenological point of view, local SUSY GUTs, i.e., N = 1 SUSY GUTs with soft breaking terms, have been studied from various angles. The structures of extended supergravity theories are less understood than those of N = 1 supergravity theories, and matter couplings in N = 2 extended supergravity theories are under investigation. The harmonic superspace was recently proposed which may be useful to investigate the quantum effects of extended supersymmetry and supergravity theories. As to the so-called Kaluza-Klein supergravity, there is another possibility. (Mori, K.)

  10. Topos theory

    CERN Document Server

    Johnstone, PT

    2014-01-01

    Focusing on topos theory's integration of geometric and logical ideas into the foundations of mathematics and theoretical computer science, this volume explores internal category theory, topologies and sheaves, geometric morphisms, other subjects. 1977 edition.

  11. Probability theory

    CERN Document Server

    Dorogovtsev, A Ya; Skorokhod, A V; Silvestrov, D S; Skorokhod, A V

    1997-01-01

    This book of problems is intended for students in pure and applied mathematics. There are problems in traditional areas of probability theory and problems in the theory of stochastic processes, which has wide applications in the theory of automatic control, queuing and reliability theories, and in many other modern science and engineering fields. Answers to most of the problems are given, and the book provides hints and solutions for more complicated problems.

  12. Gauge theories

    International Nuclear Information System (INIS)

    Lee, B.W.

    1976-01-01

    Some introductory remarks to Yang-Mills fields are given and the problem of the Coulomb gauge is considered. The perturbation expansion for quantized gauge theories is discussed and a survey of renormalization schemes is made. The role of Ward-Takahashi identities in gauge theories is discussed. The author then discusses the renormalization of pure gauge theories and theories with spontaneously broken symmetry. (B.R.H.)

  13. Nuclear energy; Le nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2007-07-01

    This digest document was written by members of the union of associations of ex-members and retired people of the Areva group (UARGA). It gives a comprehensive overview of the nuclear industry world, starting from radioactivity and its applications, and going on with the fuel cycle (front-end, back-end, fuel reprocessing, transports), the nuclear reactors (PWR, BWR, Candu, HTR, generation 4 systems), the effluents from nuclear facilities, the nuclear wastes (processing, disposal), and the management and safety of nuclear activities. (J.S.)

  14. Nuclear wastes; Dechets nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2004-07-01

    Here is made a general survey of the situation relative to radioactive wastes. The different kinds of radioactive wastes and the different way to store them are detailed. A comparative evaluation of the situation in France and in the world is made. The case of transport of radioactive wastes is tackled. (N.C.)

  15. Differential measurement of the earth's magnetic field by nuclear magnetic resonance; Mesure differentielle du champ magnetique terrestre par resonance magnetique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Robach, F [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

    1967-07-01

    MNR transducers using proton dynamic polarisation allows to convert into a phase measurement any variation of the earth magnetic field. There exist several versions of the instrument corresponding to various models of MNR transducers, which the author analyses in detail, devoting an important place to influence of their alignment with respect to the earth's magnetic field. The sensibility obtained is of one hundredth of a gamma over a bandwidth of (0-0,1 Hz). - This instrument is designed for measuring field gradients in airborne magnetic surveying, for detecting nearly magnetic anomalies, and for distinguishing between nearly and distant magnetic phenomena. (author) [French] L'emploi de capteurs, bases sur la resonance magnetique nucleaire des protons en presence de polarisation dynamique, permet de traduire une difference de champ magnetique terrestre en une mesure de phase. L'appareil existe sous plusieurs versions avec des capteurs de modeles differents dont l'auteur fait une analyse detaillee en accordant une part importante a l'influence de l'orientation des capteurs par rapport au champ magnetique terrestre. La sensibilite est de 1/100 {gamma} pour une bande passante de (0 - 0,1 Hz). Cet appareil s'applique a la mesure du gradient en prospection magnetique aeroportee, a la detection d'anomalies magnetiques proches, a la differentiation d'effets magnetiques proches et lointains. (auteur)

  16. Staff Organization in Nuclear Power Stations; Organisation du personnel des centrales nucleaires; Organizatsiya personala na atomnykh ehlektrostantsiyakh; Organizacion del personal de las centrales nucleares

    Energy Technology Data Exchange (ETDEWEB)

    Scuricini, G. B. [Comitato Nazionale Energia Nucleare, Roma (Italy)

    1963-10-15

    This paper deals with the organization of operating and maintenance staff at nuclear power stations in Italy and manpower variations, either because the plants themselves differ or are organized in some special way. Staff doing jobs for which a specific training is required are given special consideration in the paper. (author) [French] Dans le memoire, on examine l'organisation du personnel d'exploitation et d'entretien des centrales nucleaires italiennes et les differences existant dans les effectifs, differences dues soit aux caracteristiques des centrales memes, soit aux particularites d'organisation des entreprises. Le personnel charge de fonctions determinees pour lesquelles un entrainement special est requis, fait l'objet d'une attention particuliere. (author) [Spanish] En la memoria se examina la organizacion del personal de explotacion y conservacion de las centrales nucleares italianas y las diferencias que existen entre sus efectivos, diferencias que se deben a las caracteristicas de las mismas centrales o a las particularidades de organizacion de las empresas. El autor dedica especial atencion al personal encargado de funciones que requieren una formacion profesional especial. (author) [Russian] Issleduyutsya voprosy organizatsii personala, zanimayushchegosya ehkspluatatsiej ital'yanskikh atomnykh ehlektrostantsij i ukhodom za nimi, a takkhe razlichiya v sostave personala, vytekayushchie libo iz kharakternykh osobennostej samikh stantsij, libo iz osobennostej organizatsii predpriyatij. Osoboe vnimanie udelyaetsya personalu, kotoromu porucheny opredelennye funktsii, trebuyushchie spetsial'noj pod go tovki. (author)

  17. Damage caused to houses and equipment by underground nuclear explosions; Degats dus aux explosions nucleaires souterraines sur les habitations et les equipements

    Energy Technology Data Exchange (ETDEWEB)

    Delort, F; Guerrini, C [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    A description is given of the damaged caused to various structures, buildings, houses, mechanical equipment and electrical equipment by underground nuclear explosions in granite. For each type of equipment or building are given the limiting distances for a given degree of damage. These distances have been related to a parameter characterizing the movement of the medium; it is thus possible to generalize the results obtained in granite, for different media. The problem of estimating the damage caused at a greater distance from the explosion is considered. (authors) [French] Les degats sur diverses structures, constructions, habitations, equipements mecaniques et materiels electriques provoques par des explosions nucleaires souterraines dans le granite sont decrits. On a indique pour chaque type de materiel ou de construction, les distances limites correspondant a un degre de gravite de dommage observe. Ces distances ont ete reliees a un parametre caracterisant le mouvement du milieu, permettant ainsi de generaliser les resultats obtenus dans le granite, a differents milieux. Le probleme de la prevision des degats en zone lointaine a ete aborde. (auteurs)

  18. Contribution to the Study of Nuclear Magnetic Resonance in Ferromagnets; Contribution a l'etude de la resonance nucleaire dans les corps ferromagnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Robert, C. [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1962-07-01

    Properties of nuclear magnetic resonance in the field acting on the nucleus in a ferromagnet were studied. Nuclei were {sup 57}Fe in iron and yttrium iron garnet. Static properties of resonance (frequency, line-width, dipolar structure) were investigated and compared with magnetic behavior and magnetic structure of the materials. Relaxation in garnet points out importance of long range fluctuations induced by impurities in a ferromagnetic lattice. (author) [French] Nous avons etudie les proprietes de la resonance nucleaire dans le champ existant a remplacement d'un noyau dans un corps ferromagnetique (champ local). Les noyaux etaient ceux de {sup 57}Fe dans le fer et dans le grenat d'yttrium et de fer. Les proprietes statiques de la resonance (frequence de resonance, largeur de la raie, structures dues a l'interaction dipolaire) ont ete etudiees et reliees aux caracteristiques magnetiques et a la structure de ces corps. La relaxation dans le grenat a mis en evidence les fluctuations a longue distance induites par des impuretes dans un reseau ferromagnetique. (auteur)

  19. Contribution to the Study of Nuclear Magnetic Resonance in Ferromagnets; Contribution a l'etude de la resonance nucleaire dans les corps ferromagnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Robert, C [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1962-07-01

    Properties of nuclear magnetic resonance in the field acting on the nucleus in a ferromagnet were studied. Nuclei were {sup 57}Fe in iron and yttrium iron garnet. Static properties of resonance (frequency, line-width, dipolar structure) were investigated and compared with magnetic behavior and magnetic structure of the materials. Relaxation in garnet points out importance of long range fluctuations induced by impurities in a ferromagnetic lattice. (author) [French] Nous avons etudie les proprietes de la resonance nucleaire dans le champ existant a remplacement d'un noyau dans un corps ferromagnetique (champ local). Les noyaux etaient ceux de {sup 57}Fe dans le fer et dans le grenat d'yttrium et de fer. Les proprietes statiques de la resonance (frequence de resonance, largeur de la raie, structures dues a l'interaction dipolaire) ont ete etudiees et reliees aux caracteristiques magnetiques et a la structure de ces corps. La relaxation dans le grenat a mis en evidence les fluctuations a longue distance induites par des impuretes dans un reseau ferromagnetique. (auteur)

  20. On the existence of hot positronium reactions

    International Nuclear Information System (INIS)

    Lazzarini, E.

    1984-01-01

    The existence of hot Ps reactions is nowadays questioned; the controversy arises from the two models (the Ore gap and the spur theories) advanced in order to explain the mechanism of the positronium formation and of its inhibition in liquids by dissolution of certain compounds. The hypothesis of the hot Ps reactions was initially advanced as an additional statement for explaining the inhibition phenomenon within the framework of the Ore gap theory, but it is not considered necessary for the spur theory. The present paper is chiefly intended as a presentation of this particular aspect of Ps chemistry to hot atom chemists unspecialized in the field. The reader is assumed to be familiar with the basic physics and experimental methods used in positronium chemistry. Contents: positrons and positronium formation; inhibition and enhancement of Ps formation in solutions; positronium reactions in gases. (Auth.)

  1. Factors and uncertainties in the profitability of using nuclear energy in desalination of water; Facteurs et incertitudes de la rentabilite du recours a l'energie nucleaire dans le dessalement des eaux

    Energy Technology Data Exchange (ETDEWEB)

    Thiriet, L; Lievre, P [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1969-07-01

    One of the economic advantages of nuclear energy consists of the small proportional element in its cost structure. Economies of scale favour the nuclear station as compared with the conventional thermal one, and when the demand for electricity and heat, in particular for desalination, are sufficient, nuclear energy may, subject to certain conditions, prove advantageous. The object of this paper is to discuss the validity of the conclusions reached according to the hypotheses adopted. In the first part, the different kind of uncertainties connected with technical, economic and financial data (the various transmission coefficients, the life of equipment according to the choice of materials, changes in prices, the form of price functions and interest rates), and with the various constraints, are examined and discussed. In the second part the uncertainties connected with the method of optimisation used and the criterion of selection adopted are examined and discussed. It is shown thereby that it is usually extremely difficult to assume absolutely the competitiveness, or conversely the non-competitiveness, of using nuclear energy in the desalination of water, and that a large number of aspects have to be carefully examined. (author) [French] On sait que l'un des avantages economiques de l'energie nucleaire reside dans la faible part proportionnelle dans la structure de son cout. Les economies d'echelle favorisent le nucleaire par rapport au thermique classique, et lorsque les demandes d'electricite et de chaleur, notamment pour le dessalement, sont suffisantes on peut envisager favorablement, sous certaines hypotheses, le recours a l'energie nucleaire. L'objet de cette communication est de discuter la validite des conclusions auxquelles on parvient selon les hypotheses envisagees. Dans une premiere partie, on etudie et on discute les differentes sortes d'incertitudes, liees aux donnees techniques, economiques et financieres (les divers coefficients de transmission, les

  2. Nuclear magnetic resonance of iron-57 nuclei in local fields in yttrium and iron garnets; Resonance magnetique nucleaire des noyaux du fer 57 dans les champs locaux du grenat d'yttrium et de fer

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    We have demonstrated the nuclear resonance of {sup 57}Fe nuclei in the local field of each of the two magnetic sub-lattices of yttrium and iron garnets. The resonance frequencies and the relaxation times have been measured as a function of the temperature. (author) [French] Nous avons mis en evidence la resonance nucleaire des noyaux de {sup 57}Fe dans le champ local de chacun des deux sous-reseaux magnetiques du grenat d'yttrium et de fer. Les frequences de resonances et les temps de relaxation ont ete mesures en fonction de la temperature. (auteur)

  3. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  4. Grounded theory.

    Science.gov (United States)

    Harris, Tina

    2015-04-29

    Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

  5. Number theory via Representation theory

    Indian Academy of Sciences (India)

    2014-11-09

    Number theory via Representation theory. Eknath Ghate. November 9, 2014. Eightieth Annual Meeting, Chennai. Indian Academy of Sciences1. 1. This is a non-technical 20 minute talk intended for a general Academy audience.

  6. The surrogate-reaction method and excitation-energy sorting in nuclear fission

    International Nuclear Information System (INIS)

    Jurado, Beatriz

    2015-01-01

    This manuscript summarises the main activities that I have carried out during the last ten years of research at the Centre d'etudes Nucleaires de Bordeaux-Gradignan (CENBG). It is, to a great extent, a synthesis of nine articles. They can be consulted by the reader that would like to have more detailed information. These articles are denoted as Article I, II.. all along the manuscript. The manuscript is intended to be accessible to PhD students not familiar with the topic. Chapter 1 recalls some of the basic ideas of statistical mechanics and discusses the applicability of its concepts to nuclei. Some of these concepts, in particular the concept of statistical equilibrium, are essential for the topics covered by chapters 2 and 3. Chapter 2 summarises the studies performed by the CENBG collaboration on the surrogate-reaction method in the last ten years. Chapter 3 summarises part of the work done on the modelling of nuclear fission in collaboration with Karl-Heinz Schmidt, it considers the partition of excitation energy and unpaired nucleons in fission on the basis of statistical mechanics. Chapters 2 and 3 contain the bulk of my work, each of them has its own introduction and conclusion sections. Chapter 4 presents the medium and long-term experimental perspectives for the topics described in chapters 2 and 3. (author)

  7. Superstring theory

    International Nuclear Information System (INIS)

    Schwarz, J.H.

    1985-01-01

    Dual string theories, initially developed as phenomenological models of hadrons, now appear more promising as candidates for a unified theory of fundamental interactions. Type I superstring theory (SST I), is a ten-dimensional theory of interacting open and closed strings, with one supersymmetry, that is free from ghosts and tachyons. It requires that an SO(eta) or Sp(2eta) gauge group be used. A light-cone-gauge string action with space-time supersymmetry automatically incorporates the superstring restrictions and leads to the discovery of type II superstring theory (SST II). SST II is an interacting theory of closed strings only, with two D=10 supersymmetries, that is also free from ghosts and tachyons. By taking six of the spatial dimensions to form a compact space, it becomes possible to reconcile the models with our four-dimensional perception of spacetime and to define low-energy limits in which SST I reduces to N=4, D=4 super Yang-Mills theory and SST II reduces to N=8, D=4 supergravity theory. The superstring theories can be described by a light-cone-gauge action principle based on fields that are functionals of string coordinates. With this formalism any physical quantity should be calculable. There is some evidence that, unlike any conventional field theory, the superstring theories provide perturbatively renormalizable (SST I) or finite (SST II) unifications of gravity with other interactions

  8. Enhancement Mechanisms of Low Energy Nuclear Reactions

    OpenAIRE

    Gareev, F. A.; Zhidkova, I. E.

    2005-01-01

    The review of possible stimulation mechanisms of LENR (low energy nuclear reaction) is represented. We have concluded that transmutation of nuclei at low energies and excess heat are possible in the framework of the modern physical theory - the universal resonance synchronization principle [1] and based on its different enhancement mechanisms of reaction rates are responsible for these processes [2]. The excitation and ionization of atoms may play role as a trigger for LENR. Superlow energy o...

  9. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, Andrei V

    2002-01-01

    The status of string theory is reviewed, and major recent developments - especially those in going beyond perturbation theory in the string theory and quantum field theory frameworks - are analyzed. This analysis helps better understand the role and place of string theory in the modern picture of the physical world. Even though quantum field theory describes a wide range of experimental phenomena, it is emphasized that there are some insurmountable problems inherent in it - notably the impossibility to formulate the quantum theory of gravity on its basis - which prevent it from being a fundamental physical theory of the world of microscopic distances. It is this task, the creation of such a theory, which string theory, currently far from completion, is expected to solve. In spite of its somewhat vague current form, string theory has already led to a number of serious results and greatly contributed to progress in the understanding of quantum field theory. It is these developments which are our concern in this review. (reviews of topical problems)

  10. Dependence theory via game theory

    NARCIS (Netherlands)

    Grossi, D.; Turrini, P.

    2011-01-01

    In the multi-agent systems community, dependence theory and game theory are often presented as two alternative perspectives on the analysis of social interaction. Up till now no research has been done relating these two approaches. The unification presented provides dependence theory with the sort

  11. The Enrico Fermi Atomic Power Plant; La centrais nucleaire Enrico Fermi; Atomnaya ehlektrostantsiya im Ehnriko Fermi.; La central nucleoelectrica Enrico Fermi

    Energy Technology Data Exchange (ETDEWEB)

    Hartwell, R. W. [Power Reactor Development Company, Detroit, MI (United States)

    1963-10-15

    sodium-water reaction took place in the No. 1 steam generator. The rupture disc, which was installed for such an eventuality, operated correctly. The cause and effect of this failure is currently being investigated. Completion of pre-operational testing. Anticipating the issuance of a low power licence, the final assembly and test programme is being completed in March. (author) [French] La construction de la centrale nucleaire Enrico Fermi, equipee d'un reacteur surgenerateur a neutrons rapides de 100 MWe, a ete virtuellement terminee en decembre 1961. Au cours des derniers 18 mois, on a minutieusement verifie les circuits et les parties constitutives. Ce programme de verifications avant la mise en service a ete tres utile pour verifier les plans et determiner les modifications a y apporter. Tous les problemes ont pu etre resolus. Voici la liste des principales modifications: Bouclier de graphite. En decembre 1960, on a rempli le circuit primaire de sodium liquide et on a procede a des essais tres pousses. Lorsqu'on a rouvert l'enceinte de protection primaire, apres les essais a 540{sup o}C, on a constate que la plus grande partie des blocs de graphite entourant le reacteur s'etait deterioree. Ces blocs, destines a supporter de hautes temperatures, etaient impregnes de bore; ils s'etaient dilates et avaient perdu leur resistance. Une analyse approfondie a montre que le liant du graphite avait cede. On a decide de remplacer tout le graphite, d'utiliser du carbure de bore a la place du bore, d'assujettir les blocs par des dispositifs mecaniques et de maintenir l'humidite a la valeur minimum. Modifications a l'interieur du caisson du reacteur. On a procede a des reparations et modifications pour supprimer la cause du collage des barreaux et les dommages qui en resultaient, et pour prevenir d'autres defaillances du mecanisme de manutention des cartouches. Pour ce faire, on a du retirer le mecanisme de manutention et vider le caisson contenant le sodium. Des specialistes

  12. Lagrangian descriptors of driven chemical reaction manifolds.

    Science.gov (United States)

    Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

    2017-08-01

    The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

  13. Progress on study of nuclear data theory and related fields at the Theory Group of CNDC

    Energy Technology Data Exchange (ETDEWEB)

    Zhigang, Ge [China Nuclear Data Center, CIAE (China)

    1996-06-01

    The Theory Group of CNDC (China Nuclear Data Center) has made a lot of progress in nuclear reaction theory and its application as well as many other related fields in 1995. The recent progress in nuclear reaction theory study and its applications, the recent progress in the nuclear data calculation and related code development are introduced. The production rate of radioactive nuclear beam induced by 70 MeV protons on {sup 72}Ge target were calculated. The calculated results are presented.

  14. Induced isospin mixing in direct nuclear reactions

    International Nuclear Information System (INIS)

    Lenske, H.

    1979-07-01

    The effect of charge-dependent interactions on nuclear reactions is investigated. First, a survey is given on the most important results concerning the charge dependence of the nucleon-nucleon interaction. The isospin symmetry and invariance principles are discussed. Violations of the isospin symmetry occuring in direct nuclear reactions are analysed using the soupled channel theory, the folding model and microscopic descriptions. Finally, induced isospin mixing in isospin-forbidden direct reactions is considered using the example of the inelastic scattering of deuterons on 12 C. (KBE)

  15. Conservation Laws in Biochemical Reaction Networks

    DEFF Research Database (Denmark)

    Mahdi, Adam; Ferragut, Antoni; Valls, Claudia

    2017-01-01

    We study the existence of linear and nonlinear conservation laws in biochemical reaction networks with mass-action kinetics. It is straightforward to compute the linear conservation laws as they are related to the left null-space of the stoichiometry matrix. The nonlinear conservation laws...... are difficult to identify and have rarely been considered in the context of mass-action reaction networks. Here, using the Darboux theory of integrability, we provide necessary structural (i.e., parameterindependent) conditions on a reaction network to guarantee the existence of nonlinear conservation laws...

  16. Unified theory of the nucleus

    International Nuclear Information System (INIS)

    Wildermuth, K.; Tang, Y.C.

    1977-01-01

    The purpose of this monograph is to describe a microscopic nuclear theory which can be used to consider all low-energy nuclear phenomena from a unified viewpoint. In this theory, the Pauli principle is completely taken into account and translationally invariant wave functions are always employed. It can be utilized to study reactions initiated not only by nucleons but also by arbitrary composite particles

  17. Model theory

    CERN Document Server

    Chang, CC

    2012-01-01

    Model theory deals with a branch of mathematical logic showing connections between a formal language and its interpretations or models. This is the first and most successful textbook in logical model theory. Extensively updated and corrected in 1990 to accommodate developments in model theoretic methods - including classification theory and nonstandard analysis - the third edition added entirely new sections, exercises, and references. Each chapter introduces an individual method and discusses specific applications. Basic methods of constructing models include constants, elementary chains, Sko

  18. Viability Theory

    CERN Document Server

    Aubin, Jean-Pierre; Saint-Pierre, Patrick

    2011-01-01

    Viability theory designs and develops mathematical and algorithmic methods for investigating the adaptation to viability constraints of evolutions governed by complex systems under uncertainty that are found in many domains involving living beings, from biological evolution to economics, from environmental sciences to financial markets, from control theory and robotics to cognitive sciences. It involves interdisciplinary investigations spanning fields that have traditionally developed in isolation. The purpose of this book is to present an initiation to applications of viability theory, explai

  19. Professional Nuclear Materials Management; Gestion Industrielle des Matieres Nucleaires; Obrashchenie s yadernymi materialami na professional'nom urovne; Administracion Eficiente de Materiales Nucleares

    Energy Technology Data Exchange (ETDEWEB)

    Forcella, A. A.; O' Leary, W. J. [Allis-Chalmers Manufacturing Company, Bethesda, MD (United States)

    1966-02-15

    . (author) [French] Le memoire expose en quoi consiste la gestion des matieres nucleaires dans une centrale nucleaire type, aux Etats-Unis. Comme le reacteur en question est partiellement finance a l'aide de capitaux prives, l'une des principales obligations de l'exploitant est d'assurer la protection et la rentabilite des investissements. Etant donne que les matieres nucleaires sont d'une valeur intrinseque elevee, il faut constamment proceder a des controles appropries allant au-dela des mesures de securite et de la comptabilite interessant les matieresnucleaires proprement dites afin de reduire les pertes au minimum. Il faut faire preuve de clairvoyance et planifier judicieusement pour prevenir toute perte supplementaire de capital provenant de frais inutiles ou d'un manque a gagner dans divers secteurs de l'exploitation. C'est ainsi que le gestionnaire de matieres nucleaires doit prendre des dispositions pour garantir la bonne marche des operations et assurer le respect des plans d'execution par une liaison et un controle constants, dans les domaines suivants? a) acquisition du combustible et des elements combustibles, b) utilisation des elements combustibles dans le reacteur et c) recuperation, dans le combustible irradie, des produits et matieres presentant de l'interet. Pendant la periode qui precede l'utilisation du reacteur, il faut faire une place importante dans la planification et les travaux preparatoires aux considerations d'economie dans la conception des elements combustibles, en ce qui concerne leur fabrication, leur manutention, leur transport et leur remplacement. Les differentes etapes de la fabrication doivent etre planifiees de facon a reduire au minimum le manque a gagner du a des periodes improductives d'entreposage de matieres tres couteuses. Pendant la marche du reacteur, il faut assurer une combustion maximale de la matiere fissile par des redistributions appropriees du combustible dans le coeur du reacteur. Parallelement, les temps morts dus a

  20. Galois Theory

    CERN Document Server

    Cox, David A

    2012-01-01

    Praise for the First Edition ". . .will certainly fascinate anyone interested in abstract algebra: a remarkable book!"—Monatshefte fur Mathematik Galois theory is one of the most established topics in mathematics, with historical roots that led to the development of many central concepts in modern algebra, including groups and fields. Covering classic applications of the theory, such as solvability by radicals, geometric constructions, and finite fields, Galois Theory, Second Edition delves into novel topics like Abel’s theory of Abelian equations, casus irreducibili, and the Galo

  1. Game theory.

    Science.gov (United States)

    Dufwenberg, Martin

    2011-03-01

    Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website. Copyright © 2010 John Wiley & Sons, Ltd.

  2. Elastoplasticity theory

    CERN Document Server

    Hashiguchi, Koichi

    2009-01-01

    This book details the mathematics and continuum mechanics necessary as a foundation of elastoplasticity theory. It explains physical backgrounds with illustrations and provides descriptions of detailed derivation processes..

  3. The pulsed neutron method applied to the determination of the nuclear constants of graphite (1961); La methode des neutrons pulses appliquee a la determination des constantes nucleaires du graphite (1961)

    Energy Technology Data Exchange (ETDEWEB)

    Lalande, J [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1961-07-01

    A method for determining the nuclear constants {sigma}{sub a} and {lambda}{sub t} of a moderator is described. The disappearance of a burst of neutrons introduced into a finite medium is studied as a function of time. This decrease in the thermal neutron density is the product of two exponentials; one representing the absorption, the other the leakage. By varying one or other of these factors, the constants of the factor left unvaried can be determined, and from this the nuclear constant values are deduced. (author) [French] On decrit une methode permettant de determiner les constantes nucleaires {sigma}{sub a} et {lambda}{sub t} d'un moderateur. On etudie la decroissance dans le temps d'une bouffee de neutrons introduite dans un milieu fini. Cette decroissance de la densite en neutrons thermiques est le produit de deux exponentielles; l'une represente l'absorption, l'autre les fuites. Par variation de l'un ou l'autre de ces facteurs, on determine les constantes du facteur laisse invariant dont on deduit les valeurs des constantes nucleaires. (auteur)

  4. General problems arising from the analogical resolution of the kinetic equations of nuclear reactors (1961); Problemes generaux poses par la resolution analogique des equations cinetiques des reacteurs nucleaires (1961)

    Energy Technology Data Exchange (ETDEWEB)

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

    1961-07-01

    The author reviews precisely the analogical techniques used for the resolution of the kinetic equations of nuclear reactors. Prior to this, he recalls the reasons which oblige physicians and engineers, even today, to use electronic machines in this domain. The author then considers the technological problems posed by the range of values which the various nuclear parameters adopt. In each case, he shows that a compromise is possible allowing an optimum precision. He compares the results to those obtained by arithmetic calculation and uses the examples chosen in a critical analysis of the present possibilities of the two methods of calculation. (author) [French] L'auteur cherche a faire un point aussi exact que possible des techniques analogiques utilisees pour resoudre les equations cinetiques des reacteurs nucleaires. Il rappelle auparavant les raisons pour lesquelles physiciens et ingenieurs sont obliges, encore aujourd'hui, de faire appel aux machines electroniques dans ce domaine. Puis il etudie les problemes technologiques que souleve le champ des valeurs prises par les differents parametres nucleaires. Dans chacun des cas, il montre l'existence d'un compromis qui permet d'atteindre une precision optimum. Il compare les resultats obtenus a ceux provenant de calculateurs arithmetiques et profite des exemples choisis pour faire une analyse critique des possibilites actuelles offertes par les deux modes de calcul. (auteur)

  5. Use of 14 MeV neutrons in activation analysis. Experiments carried out at the Grenoble nuclear research Centre (1963); Utilisation de neutrons de 14 MeV en analyse par activation. Experience realisee au Centre d'etudes nucleaires de Grenoble (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Auboin, G; Guazzoni, P; Laverlochere, J [Commisariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1963-07-01

    The use of 14 MeV neutron irradiation makes it possible to extend the field of application of activation analysis to elements which cannot be activated in nuclear reactors (oxygen, boron, for example) or else to consider the possibility of 'portable' measurement units for routine analyses. With this aim, tests have been carried out for studying the sensitivity and interferences in the case of the dosing of oxygen in eleven different matrices using 150 and 300 kV SAMES accelerators producing 14 MeV neutrons by the reaction {sup 3}H (d, n) {sup 4}He. The sensitivity of the dosage methods for six writer elements has also been studied. The results obtained show that, for a neutron flux of 10{sup 10} n/4{pi}, the sensitivities vary from 100 {mu}g and 1 mg for oxygen in nine matrices (Be, Ta, Nb, Ti, Zr, Fe, Al, Sb, Si) and that it is possible to dose the six elements F, B, Y, Si, N, Al with sensitivities of between 1 an 1000 micrograms. (authors) [French] L'irradiation au moyen de neutrons de 14 MeV permet d'etendre le domaine d'application de l'analyse par activation a des elements non activables en reacteur nucleaire (oxygene, bore, par exemple) ou encore d'envisager des unites de dosage ''portables'' pour des analyses de routine. Dans ce but, des essais ont ete effectues pour etudier les sensibilites et les interferences dans le cas du dosage de l'oxygene dans onze matrices differentes, au moyen d'accelerateurs SAMES 150 et 300 kV. produisant les neutrons de 14 MeV par la reaction {sup 3}H (d, n) {sup 4}He. Des sensibilites de dosage ont egalement ete etudiees pour six autres elements. Les resultats obtenus montrent que, pour un flux de neutrons de 10{sup 10} n /4{pi}, les sensibilites varient entre 100 {mu}g et 1 mg, pour l'oxygene dans neuf matrices (Be, Ta, Nb, Ti, Zr, Fe, Al, Sb, Si) et qu'il est possible de doser les six elements F, B, Y, Si, N, Al avec des sensibilites se situant entre 1 et 1000 microgrammes. (auteurs)

  6. Neutral currents in semileptonic reactions

    International Nuclear Information System (INIS)

    Paschos, E.A.

    1975-05-01

    The evidence for weak neutral currents is analyzed in semileptonic reactions with special emphasis on their Lorentz and internal symmetry structure. It is found that present observations are consistent with the expectations of gauge theories, but other possibilities can not be ruled out. Of particular interest in this respect is the presence of a large isoscalar component. The excitation of the Δ-resonance by neutral currents is analyzed, and pion-nucleon mass distributions are presented. Charge asymmetries sensitive to isoscalar-isovector interferences are discussed. (U.S.)

  7. Evidence for fluctuations in statistical model cross sections from the study of {sup 27}Al(d,{alpha}) {sup 25}Mg reaction; Mise en evidence des fluctuations de sections efficaces du modele statistique par l'etude de la reaction {sup 27}Al(d,{alpha}) {sup 25}Mg

    Energy Technology Data Exchange (ETDEWEB)

    Papineau born Heller, L [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-06-01

    A complete set of experimental data has been obtained for the reaction {sup 27}Al(d, {alpha}){sup 25}Mg for excitation energies in the compound nucleus {sup 29}Si between 19.7 and 27.4 MeV, in order to compare with the theoretical predictions of the statistical model of nuclear reactions including fluctuations. Numerical calculations of the theoretical cross sections were made and contributions to methods of analysis of fluctuating excitation functions are given. The results confirm strong evidence for statistical fluctuations in nuclear cross sections. (author) [French] On a obtenu un ensemble complet de donnees experimentales de la reaction {sup 27}Al(d, {alpha}){sup 25}Mg pour des energies d'excitation du noyau compose {sup 29}Si comprises entre 19,7 et 27,4 MeV, permettant la comparaison avec les previsions theoriques du modele statistique des reactions nucleaires dans sa version complete comprenant les fluctuations. Des calculs numeriques de sections efficaces theoriques ont ete effectues et des contributions ont ete apportees aux methodes d'analyse de fonctions d'excitation presentant des fluctuations. Les resultats ont clairement confirme l'existence de fluctuations statistiques de sections efficaces. (auteur)

  8. Perturbation theory

    International Nuclear Information System (INIS)

    Bartlett, R.; Kirtman, B.; Davidson, E.R.

    1978-01-01

    After noting some advantages of using perturbation theory some of the various types are related on a chart and described, including many-body nonlinear summations, quartic force-field fit for geometry, fourth-order correlation approximations, and a survey of some recent work. Alternative initial approximations in perturbation theory are also discussed. 25 references

  9. Need theory

    NARCIS (Netherlands)

    R. Veenhoven (Ruut)

    2014-01-01

    markdownabstract__Abstract__ Need theory of happiness is linked to affect theory, which holds that happiness is a reflection of how well we feel generally. In this view, we do not "calculate" happiness but rather "infer" it, the typical heuristic being "I feel good most of the time, hence

  10. Diffraction theory

    NARCIS (Netherlands)

    Bouwkamp, C.J.

    1954-01-01

    A critical review is presented of recent progress in classical diffraction theory. Both scalar and electromagnetic problems are discussed. The report may serve as an introduction to general diffraction theory although the main emphasis is on diffraction by plane obstacles. Various modifications of

  11. The theory of heavy flavour production

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, R.K.

    1989-08-09

    The theory of heavy quark production in hadronic reactions is reviewed. Rates for the production of charm, bottom and top quarks at energies of current interest are presented. 34 refs., 19 figs., 2 tabs.

  12. The theory of heavy flavour production

    International Nuclear Information System (INIS)

    Ellis, R.K.

    1989-01-01

    The theory of heavy quark production in hadronic reactions is reviewed. Rates for the production of charm, bottom and top quarks at energies of current interest are presented. 34 refs., 19 figs., 2 tabs

  13. Potential Theory

    CERN Document Server

    Lukeš, Jaroslav; Netuka, Ivan; Veselý, Jiří

    1988-01-01

    Within the tradition of meetings devoted to potential theory, a conference on potential theory took place in Prague on 19-24, July 1987. The Conference was organized by the Faculty of Mathematics and Physics, Charles University, with the collaboration of the Institute of Mathematics, Czechoslovak Academy of Sciences, the Department of Mathematics, Czech University of Technology, the Union of Czechoslovak Mathematicians and Physicists, the Czechoslovak Scientific and Technical Society, and supported by IMU. During the Conference, 69 scientific communications from different branches of potential theory were presented; the majority of them are in­ cluded in the present volume. (Papers based on survey lectures delivered at the Conference, its program as well as a collection of problems from potential theory will appear in a special volume of the Lecture Notes Series published by Springer-Verlag). Topics of these communications truly reflect the vast scope of contemporary potential theory. Some contributions deal...

  14. Conspiracy Theory

    DEFF Research Database (Denmark)

    Bjerg, Ole; Presskorn-Thygesen, Thomas

    2017-01-01

    The paper is a contribution to current debates about conspiracy theories within philosophy and cultural studies. Wittgenstein’s understanding of language is invoked to analyse the epistemological effects of designating particular questions and explanations as a ‘conspiracy theory......’. It is demonstrated how such a designation relegates these questions and explanations beyond the realm of meaningful discourse. In addition, Agamben’s concept of sovereignty is applied to explore the political effects of using the concept of conspiracy theory. The exceptional epistemological status assigned...... to alleged conspiracy theories within our prevalent paradigms of knowledge and truth is compared to the exceptional legal status assigned to individuals accused of terrorism under the War on Terror. The paper concludes by discussing the relation between conspiracy theory and ‘the paranoid style...

  15. Field theory

    CERN Multimedia

    1999-11-08

    In these lectures I will build up the concept of field theory using the language of Feynman diagrams. As a starting point, field theory in zero spacetime dimensions is used as a vehicle to develop all the necessary techniques: path integral, Feynman diagrams, Schwinger-Dyson equations, asymptotic series, effective action, renormalization etc. The theory is then extended to more dimensions, with emphasis on the combinatorial aspects of the diagrams rather than their particular mathematical structure. The concept of unitarity is used to, finally, arrive at the various Feynman rules in an actual, four-dimensional theory. The concept of gauge-invariance is developed, and the structure of a non-abelian gauge theory is discussed, again on the level of Feynman diagrams and Feynman rules.

  16. Uncertainty theory

    CERN Document Server

    Liu, Baoding

    2015-01-01

    When no samples are available to estimate a probability distribution, we have to invite some domain experts to evaluate the belief degree that each event will happen. Perhaps some people think that the belief degree should be modeled by subjective probability or fuzzy set theory. However, it is usually inappropriate because both of them may lead to counterintuitive results in this case. In order to rationally deal with belief degrees, uncertainty theory was founded in 2007 and subsequently studied by many researchers. Nowadays, uncertainty theory has become a branch of axiomatic mathematics for modeling belief degrees. This is an introductory textbook on uncertainty theory, uncertain programming, uncertain statistics, uncertain risk analysis, uncertain reliability analysis, uncertain set, uncertain logic, uncertain inference, uncertain process, uncertain calculus, and uncertain differential equation. This textbook also shows applications of uncertainty theory to scheduling, logistics, networks, data mining, c...

  17. Concept theory

    DEFF Research Database (Denmark)

    Hjørland, Birger

    2009-01-01

      Concept theory is an extremely broad, interdisciplinary and complex field of research related to many deep fields with very long historical traditions without much consensus. However, information science and knowledge organization cannot avoid relating to theories of concepts. Knowledge...... organizing systems (e.g. classification systems, thesauri and ontologies) should be understood as systems basically organizing concepts and their semantic relations. The same is the case with information retrieval systems. Different theories of concepts have different implications for how to construe......, evaluate and use such systems. Based on "a post-Kuhnian view" of paradigms this paper put forward arguments that the best understanding and classification of theories of concepts is to view and classify them in accordance with epistemological theories (empiricism, rationalism, historicism and pragmatism...

  18. Children's Reactions to Separation and Divorce.

    Science.gov (United States)

    Phillips, E. Lakin

    This paper presents three aspects of children's reaction to divorce: a brief theory as to why parents become separated and/or divorced; factual research summaries on the influence of divorce on children; and some proposed remedies. Research is cited that shows the effects of divorce on children's sex role development, self concept, emotional…

  19. General trends in the use of uranium in the nuclear industry; Tendances generales d'emploi de l'uranium dans les industries nucleaires

    Energy Technology Data Exchange (ETDEWEB)

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

    1960-07-01

    It can be seen from a consideration of the development of the military and civil needs for uranium that, in the long run, the main outlet for the metal will be provided by its industrial applications. The technical uncertainties concerning the best method of producing atomic energy are still numerous and in fact reflect the hesitation in choosing one of two classes of fuel: that based on the metal and that based on the oxide. Four main factors should influence the choice: - the neutron reactivity and the enrichment of the uranium; - the operating temperature; - the resistance to radiation effects; - the chemical stability; but in actual fact, when the choice for a particular use has to be made, it will be another type of factor, such as the cost price, and weight and space considerations which will determine the choice of either metallic uranium or uranium oxide reactors. (author) [French] D'apres le developpement des besoins militaires ou civils en uranium, on voit que les usages industriels de ce metal constituent, a long terme, le debouche essentiel. Les incertitudes techniques, sur le procede optimum pour faire de l'energie nucleaire, restent nombreuses, et se traduisent finalement par une hesitation entre deux grandes classes de combustibles: ceux a base de metal et ceux a base d'oxyde: la preference a l'une ou l'autre de ces deux categories doit s'inspirer de quatre considerations: - la reactivite neutronique et l'enrichissement de l'uranium; - la temperature de fonctionnement; - la resistance aux effets du rayonnement; - la stabilite chimique; mais en definitive, lorsqu'il s'agira d'une application determinee, ce seront des considerations d'un autre ordre, comme le prix de revient, le poids et l'encombrement, qui determineront le choix entre piles a uranium metallique et piles a oxyde d'uranium. (auteur)

  20. Contribution to the study of nuclear fuel materials with a metallic uranium base; Contribution a l'etude des materiaux combustibles nucleaires a base d'uranium metallique

    Energy Technology Data Exchange (ETDEWEB)

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

    1957-11-15

    In a power reactor destined to supply industrially recoverable thermal energy, the most economical source of heat still consists of natural metallic uranium. However, the nuclear fuel material, most often employed in the form of rods of 20 to 40 mm diameter, is subjected to a series of stresses which lead to irreversible distortions usually incompatible with the substructure of the reactor. As a result the fuel material must possess at the outset a certain number of qualities which must be determined. Investigations have therefore been carried out, first on the technological characters peculiar to each of the three allotropic phases of pure uranium metal, and on their interactions on the stabilisation of the material which consists of either cast uranium or uranium pile-treated in the {gamma} phase. (author) [French] Dans un reacteur de puissance destine a fournir de l'energie thermique industriellement recuperable, la source de chaleur la plus economique reste constituee par de l'uranium metallique naturel. Or, le materiau combustible nucleaire, employe le plus souvent sous forme de barreaux de 20 a 40 mm de diametre, se trouve soumis a un ensemble de contraintes qui provoque des deformations irreversibles, le plus souvent incompatibles avec l'infrastructure du reacteur. Par consequent, le materiau combustible doit presenter a l'origine un certain nombre de qualites qu'il est necessaire de determiner. Aussi a-t-on d'abord etudie les caracteres technologiques propres a chacune des trois phases allotropiques de l'uranium-metal pur et leurs interactions sur la stabilisation du materiau constitue soit par de l'uranium coule, soit par de l'uranium traite en pile en phase {gamma}. (auteur)

  1. Learning to Predict Chemical Reactions

    Science.gov (United States)

    Kayala, Matthew A.; Azencott, Chloé-Agathe; Chen, Jonathan H.

    2011-01-01

    Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles respectively are not high-throughput, are not generalizable or scalable, or lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry dataset consisting of 1630 full multi-step reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval, problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of non-productive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

  2. Learning to predict chemical reactions.

    Science.gov (United States)

    Kayala, Matthew A; Azencott, Chloé-Agathe; Chen, Jonathan H; Baldi, Pierre

    2011-09-26

    Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are not generalizable or scalable, and lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry data set consisting of 1630 full multistep reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top-ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of nonproductive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

  3. Nuclear theory. 1998 progress report

    International Nuclear Information System (INIS)

    1998-01-01

    Summaries of progress made on the following topics are given: (1) nonresonant contributions to inelastic N→Δ(1232) parity violation; (2) neutron distribution effects in elastic nuclear parity violation; (3) Wilson RG for scalar-plus-fermion field theories at finite density; (4) Perturbation theory for spin ladders using angular momentum coupled bases; (5) mean-field theory for spin ladders using angular momentum density; (6) finite temperature renormalization group effective potentials for the linear Sigma model; (7) negative-parity baryon resonances from lattice QCD; (8) the N→Δ electromagnetic transition amplitudes from QCD sum rules; and (9) higher nucleon resonances in exclusive reactions (γ, πN) on nuclei

  4. Treatment and Managing Reactions

    Science.gov (United States)

    ... of reactions. Learn more here. Milk Egg Peanut Tree Nuts Soy Wheat Fish Shellfish Sesame Other Food ... a severe reaction. Consider wearing an emergency medical identification (e.g., bracelet, other jewelry). What to Read ...

  5. Microfluidic chemical reaction circuits

    Science.gov (United States)

    Lee, Chung-cheng [Irvine, CA; Sui, Guodong [Los Angeles, CA; Elizarov, Arkadij [Valley Village, CA; Kolb, Hartmuth C [Playa del Rey, CA; Huang, Jiang [San Jose, CA; Heath, James R [South Pasadena, CA; Phelps, Michael E [Los Angeles, CA; Quake, Stephen R [Stanford, CA; Tseng, Hsian-rong [Los Angeles, CA; Wyatt, Paul [Tipperary, IE; Daridon, Antoine [Mont-Sur-Rolle, CH

    2012-06-26

    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  6. Managing Your Emotional Reactions

    Science.gov (United States)

    ... Videos for Educators Search English Español Managing Your Emotional Reactions KidsHealth / For Teens / Managing Your Emotional Reactions ... Think about what you might do next time. Emotions 101 The skills we use to manage our ...

  7. Heavy ion transfer reactions

    Indian Academy of Sciences (India)

    array (CLARA), extensive investigations of nuclear structure and reaction dynamics have been carried out. In the present paper aspects of these studies will be presented, focussing more closely on the reaction mechanism, in particular on the ...

  8. Basic scattering theory

    International Nuclear Information System (INIS)

    Queen, N.M.

    1978-01-01

    This series of lectures on basic scattering theory were given as part of a course for postgraduate high energy physicists and were designed to acquaint the student with some of the basic language and formalism used for the phenomenological description of nuclear reactions and decay processes used for the study of elementary particle interactions. Well established and model independent aspects of scattering theory, which are the basis of S-matrix theory, are considered. The subject is considered under the following headings; the S-matrix, cross sections and decay rates, phase space, relativistic kinematics, the Mandelstam variables, the flux factor, two-body phase space, Dalitz plots, other kinematic plots, two-particle reactions, unitarity, the partial-wave expansion, resonances (single-channel case), multi-channel resonances, analyticity and crossing, dispersion relations, the one-particle exchange model, the density matrix, mathematical properties of the density matrix, the density matrix in scattering processes, the density matrix in decay processes, and the helicity formalism. Some exercises for the students are included. (U.K.)

  9. Health problems raised by the elimination of radioactive wastes and nuclear accidents; Problemes sanitaires poses par l'elimination des dechets radioactifs et par les accidents nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Jammet, H.; Mechali, D.; Dousset, M. [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1964-07-01

    The rapid development of nuclear energy demands an urgent solution to the health problems arising from the discharge into the environment of radioactive residues produced by nuclear installations. - To be able to evaluate the risks run by the population and to fix tolerance limits for waste discharge, it is necessary to possess an exact knowledge of the course taken by the radioelements discharged, from their source until they reach man. The incorporation of radioelements in food cycles is the first risk to take into consideration. The factors involved in all stages of this transmission must be foreseen, whether they concern physical or biological media, because of their continuity and their interdependence. Finally, socio-economic and dietetic data must be collected in order that the risks and tolerance levels estimated are based on concrete and experimental rather than theoretical knowledge. The risk of nuclear accidents in the atomic industry, although very improbable, must be taken into consideration because of the seriousness of their consequences. The health problems arise in the field of professional hygiene on the one hand and in that of public hygiene on the other. In the first field the risk is two-fold and involves irradiation and contamination. The public sphere is reduced essentially to the risk of contamination by radioactive substances accidentally released in the surrounding medium. The health studies to be conducted in this field therefore include research not only on irradiation or contamination therapeutics but also on the transfer of radioelements from the accident site to man, mainly through food cycles, in their physical and in their biological components. Studies of this kind form the basis of decisions in the health field which would have to be taken in the case of an accident. (authors) [French] Le developpement rapide de l'energie nucleaire rend urgente la solution des problemes sanitaires poses par le rejet dans le milieu ambiant des

  10. Chemical transport reactions

    CERN Document Server

    Schäfer, Harald

    2013-01-01

    Chemical Transport Reactions focuses on the processes and reactions involved in the transport of solid or liquid substances to form vapor phase reaction products. The publication first offers information on experimental and theoretical principles and the transport of solid substances and its special applications. Discussions focus on calculation of the transport effect of heterogeneous equilibria for a gas motion between equilibrium spaces; transport effect and the thermodynamic quantities of the transport reaction; separation and purification of substances by means of material transport; and

  11. 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

  12. Maillard Reaction: review

    Directory of Open Access Journals (Sweden)

    Júlia d'Almeida Francisquini

    2017-11-01

    Full Text Available Maillard reaction is an important subject of study in food science and technology and different areas of knowledge are involved such as chemistry, food engineering, nutrition and food technology. The objective of this paper is to present the basic concepts of the Maillard reaction, such as the reaction stages, the main compounds producced and some technological consequences for dairy products.

  13. 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

  14. TRIMOLECULAR REACTIONS OF URANIUM HEXAFLUORIDE WITH WATER

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, M.; Becnel, J.; Garrison, S.

    2010-02-25

    The hydrolysis reaction of uranium hexafluoride (UF{sub 6}) is a key step in the synthesis of uranium dioxide (UO{sub 2}) powder for nuclear fuels. Mechanisms for the hydrolysis reactions are studied here with density functional theory and the Stuttgart small-core scalar relativistic pseudopotential and associated basis set for uranium. The reaction of a single UF{sub 6} molecule with a water molecule in the gas phase has been previously predicted to proceed over a relatively sizeable barrier of 78.2 kJ {center_dot} mol{sup -1}, indicating this reaction is only feasible at elevated temperatures. Given the observed formation of a second morphology for the UO{sub 2} product coupled with the observations of rapid, spontaneous hydrolysis at ambient conditions, an alternate reaction pathway must exist. In the present work, two trimolecular hydrolysis mechanisms are studied with density functional theory: (1) the reaction between two UF{sub 6} molecules and one water molecule, and (2) the reaction of two water molecules with a single UF{sub 6} molecule. The predicted reaction of two UF{sub 6} molecules with one water molecule displays an interesting 'fluorine-shuttle' mechanism, a significant energy barrier of 69.0 kJ {center_dot} mol{sup -1} to the formation of UF{sub 5}OH, and an enthalpy of reaction ({Delta}H{sub 298}) of +17.9 kJ {center_dot} mol{sup -1}. The reaction of a single UF{sub 6} molecule with two water molecules displays a 'proton-shuttle' mechanism, and is more favorable, having a slightly lower computed energy barrier of 58.9 kJ {center_dot} mol{sup -1} and an exothermic enthalpy of reaction ({Delta}H{sub 298}) of -13.9 kJ {center_dot} mol{sup -1}. The exothermic nature of the overall UF{sub 6} + 2 {center_dot} H{sub 2}O trimolecular reaction and the lowering of the barrier height with respect to the bimolecular reaction are encouraging; however, the sizable energy barrier indicates further study of the UF{sub 6} hydrolysis reaction

  15. Recent Developments in the Theory of Mechanisms in Radiation Chemical Processes; Developpements recents dans la theorie des mecanismes des reactions radiochimiques; Poslednie dostizheniya v teorii mekhanizmov radiatsionno-khimicheski kh protsessov; Adelantos recientes en la interpretacion teorica del mecanismo de los procesos radioquimicos

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, R. [U.K.A.E.A., Wantage Research Laboratory, Berks (United Kingdom)

    1963-11-15

    Recent developments in the mechanisms of radiation-initiated chemical reactions are reviewed. The role of ion molecule processes is reviewed, with particular reference to the radiation chemistry of methane. In this system, the existence of reactions of excited molecules, in addition to ionic processes is deduced. It is shown that, in the radiolysis of methane, unsaturated hydrocarbons play a considerable part in the mechanism of reaction. Developments in ionic polymerization and also polymerization under heterogenous conditions are reviewed. The importance of reactant purity, and also cleanliness of reaction vessels is discussed. The effect of an applied external potential in solid state polymerization is briefly reviewed. The importance of free-radical processes to radiation chemists is considered in the light of the Dow process for the production of ethyl bromide. (author) [French] L'auteur examine les resultats recents obtenus dans l'etude des mecanismes des reactions chimiques radio-induites. Il etudie l'importance des reactions ion-molecule, en considerant tout particulierement la radio-chimie due methane. Il en deduit qu'il existe dans ce systeme, outre les phenomenes ioniques, des reactions de molecules excitees. il montre que les hydrocarbures non satures jouent un role considerable dans la radiolyse du methane. Il passe en revue les resultats obtenus dans la polymerisation ionique ainsi que dans la polymerisation dans des conditions heterogenes. Il insiste sur l'importance de la purete des reactifs ainsi que sur la proprete des recipients. En meme temps, il examine brievement l'effet d'un potentiel exterieur sur la polymerisation a l'etat solide. Il signale l'importance radiochimique des reactions fondees sur des radicaux liebre, libres sous l'angle du procede Dow pour la production de bromure d'ethyle. (author) [Spanish] El autor examina los recientes progresos realizados en el estudio de los mecanismos de las reacciones quimicas radioinducidas. Sedala la

  16. Number theory

    CERN Document Server

    Andrews, George E

    1994-01-01

    Although mathematics majors are usually conversant with number theory by the time they have completed a course in abstract algebra, other undergraduates, especially those in education and the liberal arts, often need a more basic introduction to the topic.In this book the author solves the problem of maintaining the interest of students at both levels by offering a combinatorial approach to elementary number theory. In studying number theory from such a perspective, mathematics majors are spared repetition and provided with new insights, while other students benefit from the consequent simpl

  17. Risk theory

    CERN Document Server

    Schmidli, Hanspeter

    2017-01-01

    This book provides an overview of classical actuarial techniques, including material that is not readily accessible elsewhere such as the Ammeter risk model and the Markov-modulated risk model. Other topics covered include utility theory, credibility theory, claims reserving and ruin theory. The author treats both theoretical and practical aspects and also discusses links to Solvency II. Written by one of the leading experts in the field, these lecture notes serve as a valuable introduction to some of the most frequently used methods in non-life insurance. They will be of particular interest to graduate students, researchers and practitioners in insurance, finance and risk management.

  18. Mapping Theory

    DEFF Research Database (Denmark)

    Smith, Shelley

    This paper came about within the context of a 13-month research project, Focus Area 1 - Method and Theory, at the Center for Public Space Research at the Royal Academy of the Arts School of Architecture in Copenhagen, Denmark. This project has been funded by RealDania. The goals of the research...... project, Focus Area 1 - Method and Theory, which forms the framework for this working paper, are: * To provide a basis from which to discuss the concept of public space in a contemporary architectural and urban context - specifically relating to theory and method * To broaden the discussion of the concept...

  19. Plasticity theory

    CERN Document Server

    Lubliner, Jacob

    2008-01-01

    The aim of Plasticity Theory is to provide a comprehensive introduction to the contemporary state of knowledge in basic plasticity theory and to its applications. It treats several areas not commonly found between the covers of a single book: the physics of plasticity, constitutive theory, dynamic plasticity, large-deformation plasticity, and numerical methods, in addition to a representative survey of problems treated by classical methods, such as elastic-plastic problems, plane plastic flow, and limit analysis; the problem discussed come from areas of interest to mechanical, structural, and

  20. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting and informational conditions, the theory addresses problems of ex...... ante (“hidden characteristics”) as well as ex post information asymmetry (“hidden action”), and examines conditions under which various kinds of incentive instruments and monitoring arrangements can be deployed to minimize the welfare loss. Its clear predictions and broad applicability have allowed...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....