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Inelastic Collisions (inelastic + collision)

Distribution by Scientific Domains
Chemistry75%

Selected Abstracts

Energy transfer in master equation simulations: A new approach

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 12 2009
John R. BarkerArticle first published online: 8 OCT 200
Collisional energy transfer plays a key role in recombination, unimolecular, and chemical activation reactions. For master equation simulations of such reaction systems, it is conventionally assumed that the rate constant for inelastic energy transfer collisions is independent of the excitation energy. However, numerical instabilities and nonphysical results are encountered when normalizing the collision step-size distribution in the sparse density of states regime at low energies. It is argued here that the conventional assumption is not correct, and it is shown that the numerical problems and nonphysical results are eliminated by making a plausible assumption about the energy dependence of the rate coefficient for inelastic collisions. The new assumption produces a model that is more physically realistic for any reasonable choice of collision step-size distribution, but more work remains to be done. The resulting numerical algorithm is stable and noniterative. Testing shows that overall accuracy in master equation simulations is better with this new approach than with the conventional one. This new approach is appropriate for all energy-grained master equation formulations. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 748,763, 2009 [source]

Flow of particles suspended in a sheared viscous fluid: Effects of finite inertia and inelastic collisions

AICHE JOURNAL, Issue 10 2010
Micheline Abbas
Abstract We investigate in this article the macroscopic behavior of sheared suspensions of spherical particles. The effects of the fluid inertia, the Brownian diffusion, and the gravity are neglected. We highlight the influence of the solid-phase inertia on the macroscopic behavior of the suspension, considering moderate to high Stokes numbers. Typically, this study is concerned with solid particles O (100 ,m) suspended in a gas with a concentration varying from 5% to 30%. A hard-sphere collision model (with elastic or inelasic rebounds) coupled with the particle Lagrangian tracking is used to simulate the suspension dynamics in an unbounded periodic domain. We first consider the behavior of the suspension with perfect elastic collisions. The suspension properties reveal a strong dependence on the particle inertia and concentration. Increasing the Stokes number from 1 to 10 induces an enhancement of the particle agitation by three orders of magnitude and an evolution of the probability density function of the fluctuating velocity from a highly peaked (close to the Dirac function) to a Maxwellian shape. This sharp transition in the velocity distribution function is related to the time scale which controls the overall dynamics of the suspension flow. The particle relaxation (resp. collision) time scale dominates the particulate phase behavior in the weakly (resp. highly) agitated suspensions. The numerical results are compared with the prediction of two statistical models based on the kinetic theory for granular flows adapted to moderately inertial regimes. The suspensions have a Newtonian behavior when they are highly agitated similarly to rapid granular flows. However, the stress tensors are highly anisotropic in weakly agitated suspensions as a difference of normal stresses arises. Finally, we discuss the effect of energy dissipation due to inelastic collisions on the statistical quantities. We also tested the influence of a simple modeling of local hydrodynamic interactions during the collision by using a restitution coefficient which depends on the local impact velocities. © 2010 American Institute of Chemical Engineers AIChE J, 2010 [source]

HD in the primordial gas

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 3 2000
D. R. Flower
We study the role of HD in the thermal balance of the primordial gas, beyond the redshift, z, at which the temperatures of radiation and matter have decoupled (z , 300). Statistical arguments are used to derive the rate constants for the forward and reverse reactions, D+(H2, HD)H+, involving reactant and product molecules in excited rotational states. The degree of chemical fractionation of HD is enhanced, compared with the value calculated by taking account of reactions between ground-state molecules only, by a factor of about 2. In spite of its low abundance (10,3), relative to H2, HD contributes comparably to the rate of heating of the gas, through rotationally inelastic collisions with H and He. The much larger rate coefficients for collisional population transfer within HD, compared with H2, and the tighter rotational level spacing are responsible for this finding. We conclude that HD is about as important as H2 in the thermal balance of the primordial gas. [source]