Search results for "Reaction model"
showing 7 items of 7 documents
Model of the catalyticA+B→0reaction with surface reconstruction
2002
The $A+\stackrel{\ensuremath{\rightarrow}}{B}0$ reaction model with a surface reconstruction is analyzed. It is compared with another similar model for the ${A+1/2B}_{2}\ensuremath{\rightarrow}0$ reaction [V. N. Kuzovkov et al., J. Chem. Phys. 108, 5571 (1998)], which mimics the CO oxidation reaction on the Pt surfaces. The effect of monomer B adsorption instead of dimer ${B}_{2}$ is examined. It is shown that qualitative system features such as reactant concentration oscillations are independent of this substitution.
Single-energy partial wave analysis for π0 photoproduction on the proton with fixed- t analyticity imposed
2019
High-precision data of the $\ensuremath{\gamma}p\ensuremath{\rightarrow}{\ensuremath{\pi}}^{0}p$ reaction from its threshold up to $W=1.9\phantom{\rule{0.28em}{0ex}}\mathrm{GeV}$ have been used in order to perform a single-energy partial-wave analysis with minimal model dependence. Continuity in energy was achieved by imposing constraints from fixed-$t$ analyticity in an iterative procedure. Reaction models were only used as starting point in the very first iteration. We demonstrate that, with this procedure, partial-wave amplitudes can be obtained which show only a minimal dependence on the initial model assumptions.
Recent advances in the description of reactions involving exotic nuclei
2019
In this contribution to the proceedings of the International Nuclear Physics Conference 2019, I review recent developments made in reaction models used to analyse data measured at radioactive-ion beam facilities to study exotic nuclear structures. I focus in particular on reactions like elastic scattering and breakup, which are used to study halo nuclei. Although these peculiar nuclei challenge usual nuclear-structure models, some can now be computed ab initio. This brief review illustrates the progresses made in nuclear-reaction theory in the last few years to improve the description of the projectile within reaction models. I dedicate this contribution to the memory of Mahir Hussein, who …
Scaling of the 4He(γ,p)t reaction in the Eγ = 80–160 MeV region
1993
The 4He(γ,p) 3H reaction cross section has been measured with tagged photons of energy 81–158 MeV. Protons were detected over the angular range 55°–125°. The scaling of the data as a function of momentum mismatch has been examined for two reaction models, the modified quasideuteron mechanism and quasifree knockout. Both models show clear scaling behaviour but comparison of the predicted and measured scaling function shapes favours the modified quasideuteron mechanism at momenta up to ≈500 MeV/c.
Propan-2-ol dehydration on H-ZSM-5 and H-Y zeolite: a DFT study
2012
The catalytic dehydration of propan-2-ol over H-Y and H-ZMS-5 aluminated zeolite models, mimicking both internal cavities and external surfaces, was studied by DFT calculations to investigate the reaction mechanism. After the adsorption of propan-2-ol on the zeolite, the dehydration mechanism starts with alcohol protonation, occurring by one acidic –OH group of the zeolite fragment, followed by a concerted β-elimination to give propene. The catalytic activity is affected by the size of the zeolite cavity, which is larger in the H-Y than in the H-ZMS-5 zeolite. The adsorption energy of the reagent, as an example, decreases in the order: H-Y cavity ≃ H-ZMS-5 surface > H-ZMS-5 cavity, pointing…
A Lotka-type model for oscillations in surface reactions
1997
In this paper we introduce a reaction model on a lattice which leads to oscillations. The model consists of two monomolecular and one bimolecular reaction step and is related to the Lotka model. Despite the simple evolution rules, the model shows a complex behaviour (i.e. the appearance of oscillations). This offers us the opportunity to test different types of stochastic approximations and compare them with the results of a Monte Carlo simulation. The simulation is performed on a large lattice (L = 1024) in order to take long-range correlations into account. Comparing the results of this simulation with the stochastic approaches shows that only advanced numerical approximations are able to…
Fe-periclase reactivity at Earth's lower mantle conditions: Ab-initio geochemical modelling
2017
Intrinsic and extrinsic stability of the (Mg, Fe) O solid mixture in the Fe-Mg-Si-O system at high P, T conditions relevant to the Earth's mantle is investigated by the combination of quantum mechanical calculations (Hartree-26 Fock/DFT hybrid scheme), cluster expansion techniques and statistical thermodynamics. Iron in the (Mg, Fe) O binary mixture is assumed to be either in the low spin (LS) or in the high spin (HS) state. Un-mixing at solid state is observed only for the LS condition in the 23-42 GPa pressure range, whereas HS does not give rise to un-mixing. LS (Mg, Fe) O un-mixings are shown to be able to incorporate iron by subsolidus reactions with a reservoir of a virtual bridgmanit…