Search results for "Arrhenius equation"
showing 10 items of 83 documents
Fragmentation of polycarbonate macroinitiators in solution and in the bulk state
1990
The diphenylethane initiator 3,4-diethyl-3,4-(p-methoxyphenyl)-hexane (T–OCH3) was synthesized. By cocondensation of bisphenol A or C and the bisphenol derivative (“T”) of T–OCH3 with phosgene, polycarbonate macroinitiators PC(TxA1-x) and PC(TxC1-x) with different compositions x were made. The thermal fragmentation of T–OCH3 and the copolycarbonates was investigated with and without a radical scavenger both in solution and in the bulk state. The primary dissociation of T–OCH3 is a monomolecular Arrhenius process with a characteristic temperature of T* (τ = 1h) = 140°C (τ: average life time of the intact molecule). When the radicals are not intercepted, the dissociation is excessively revert…
Numerical Studies of the Diffusion Processes and First Step Oxidation in Nickel-Oxygen Systems by Variable Charge Molecular Dynamics
2010
Variable charge molecular dynamic simulations have been performed to study the diffusion mechanisms of oxygen atoms (O) in nickel (Ni) in the temperature range 950-1600 K and the very first steps of oxidation of monocrystalline nickel surfaces at 300 K and 950 K. The oxygen diffusivity can be well described by an Arrhenius law over the temperature range considered. The oxygen diffusion coefficient has been analysed and values of Ea = 1.99 eV for the activation energy and D0 = 39 cm2.s-1 for the pre-exponential factor were obtained. The first steps growth of the oxide layer show that after the dissociative chemisorption of the oxygen molecules on nickel surface, the oxidation leads to an isl…
A theoreticalab initiostudy on the H2NO + O3reaction
2003
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculat…
Quasi-elastic Neutron Scattering Investigation of the Hydrogen Surface Self-Diffusion on Polymer Electrolyte Membrane Fuel Cell Catalyst Support
2008
International audience; Quasi-elastic neutron scattering (QENS) measurements have been performed to investigate the surface selfdiffusion of hydrogen molecules. A monolayer of molecular hydrogen was adsorbed on a carbon material commonly used in polymer electrolyte membrane fuel cells, called XC-72. QENS spectra were recorded at the time-of-flight spectrometer IN5 at Institut Laue-Langevin (ILL) in Grenoble at 40, 50, 60, and 70 K. By using the Chudley & Elliott model for jump diffusion, we found the diffusion coefficient at each temperature. The logarithm of the diffusion coefficient was plotted versus the inverse of the temperature to give the coefficient in the Arrhenius equation. From t…
Self-diffusion of silicon in molybdenum disilicide
2004
The self-diffusion of silicon in single crystal MoSi2 was studied by means of a radiotracer technique using the short-lived radioisotope 31Si (half-life ), which was produced and implanted into the samples at the ion-guide isotope separator on-line device at the University of Jyvaskyla in Finland. Diffusion annealing and subsequent serial sectioning of the specimens were performed immediately after the radiotracer implantation. In the entire temperature region investigated (835–1124 K), the 31Si diffusivities in both principal directions of the tetragonal MoSi2 crystals obey Arrhenius laws, where the diffusion perpendicular to the tetragonal axis is faster than parallel to it. In previous s…
Modeling polyethylene with the bond fluctuation model
1997
This work presents an application of recently developed ideas about how to map real polymer systems onto abstract models. In our case the abstract model is the bond fluctuation model with a Monte Carlo dynamics. We study the temperature dependence of chain dimensions and of the self-diffusion behavior in the melt from high temperatures down to 200 K. The chain conformations are equilibrated over the whole temperature range, which is possible for the abstract type of model we use. The size of the chains as measured by the characteristic ratio is within 25% of experimental data. The simulated values of the chain self-diffusion coefficient have to be matched to experimental information at one …
Temperature dependance of the generation and decay of E’ centers induced in silica by 4.7eV laser radiation
2009
We report a study of the generation of silicon dangling bonds (E' centers) induced in fused silica by 4.7 eV laser irradiation in the 10 200 K the induced defects undergo a post-irradiation decay due to their reaction with mobile H(2). The interplay between generation and annealing gives rise to a bell-shaped temperature dependence of the concentration of induced E' centers, peaking at 250 K
Ligand Design for Heterobimetallic Single-Chain Magnets: Synthesis, Crystal Structures, and Magnetic Properties of MIICuII (M=Mn, Co) Chains with Ste…
2006
Two new series of neutral ox-amato-bridged heterobimetallic chains of general formula [MCu(L x ) 2 ]- m DMSO (m=0-4) (L 1 =N-2-methyl-phenyloxamate, M=Mn (1a) and Co (1 b); L2 = N-2,6-dimethylphenyloxamate, M=Mn (2a) and Co (2b); L 3 = N-2,4,6-trimethylphenyloxamate, M= Mn (3a) and Co (3b)) have been prepared by reaction between the corresponding anionic oxamatocopper(II) complexes [Cu(L x ) 2 ] 2- with Mn 2+ or Co 2+ cations in DMSO. The crystal structures of [CoCu(L 2 ) 2 (H 2 O) 2 ] (2b') and [CoCu(L 3 ) 2 (H 2 O) 2 ]·4H 2 O (3b') have been solved by single-crystal X-ray diffraction methods. Compounds 2b' and 3b' adopt zigzag and linear chain structures, respectively. The intrachain Cu··…
A Contradiction between Pulsed and Steady-State Studies in the Recombination Kinetics of Close Frenkel Defects in KBr and KCl Crystals
1994
Theoretical study of the kinetics of the correlated annealing of pairs of close (geminate) F-H centers in KCl and KBr crystals controlled by their diffusion and elastic attraction shows that the multi-step (kink) decay in defect concentrations observed more than once in thermostimulated experiments takes place only for very close F-H center pairs which are no further than fourth nearest neighbors. On the other hand, it is demonstrated (both theoretically and experimentally) that such F-H center pairs should be destroyed by the tunneling recombination already at time ≤10 -4 s, i.e. much before beginning of the thermostimulated experiments. Possible explanations of this contradiction are sugg…
Contribution to modeling the viscosity Arrhenius-type equation for some solvents by statistical correlations analysis
2014
Abstract Estimation and knowledge of transport properties of fluids are essential for heat and mass flow. Viscosity is one of the important properties which are affected by temperature and pressure. In the present work, based on the use of econometric and statistical techniques for parametric and non-parametric regression analysis and statistical correlation tests, we propose an equation modeling the relationship between the two parameters of viscosity Arrhenius-type equation, such as the Arrhenius energy ( E a ) or the pre-exponential factor ( A s ). In addition, we introduce a third interesting parameter called Arrhenius temperature ( T A ), to enrich the discussion. Empirical validation …