Chemical waves reaction

Condensed-phase Electronic Systems Path Integral Simulations Monte Carlo Quantum Methods for Electronic Structure Rates of Chemical Reactions Wave Packets. 

Tannor D J and Rice S A 1985 Control of selectivity of chemical reaction via control of wave packet evolution J. 

Markovic N and Billing G D 1997 Semi-classical treatment of chemical reactions extension to 3D wave packets Chem. Phys. 224 53... 

Dining a chemical reaction, a chemical system ("or substance) A is converted to another, B. Viewed from a quantum chemical point of view, A and B together are a single system that evolves with time. It may be approximated by a combination of two states, A at time zero and B as time approaches infinity. The first is represented by the wave function A) and the second by B). At any time during the reaction, the system may be described by a combination of the two... 

In this chapter, we resfiict the discussion to elementary chemical reactions, which we define as reactions having a single energy bamer in both dhections. As discussed in Section I, the wave function R) of any system undergoing an elementary reaction from a reactant A to a product B on the ground-state surface, is written as a linear combination of the wave functions of the reactant, A), and the product, B) [47,54] ... 

The theory of chemical reactions has many facets iiicliidiiig elaborate qnaritiim mechanical scattering approaches that treat the kinetic energy of atoms by proper wave mechanical methods. These approaches to chemical reaction theory go far beyond the capabilities of a product like HyperChem as many of the ideas arc yet to have wide-spread practical im plemeiitation s. 

Deflagration A propagating chemical reaction of a substance in which the reaction front advances into the unreacted substance at less than the sonic velocity in the unreacted material. Where a blast wave is produced that has the potential to cause damage, the term explosive deflagration may be used. 

The general subject of solid-state chemical reaction in shock-wave compression, or shock-wave synthesis, has recently become an important part of the... 

Batsanov, S.S., Chemical Reactions Under the Action of Shock Compression, in Detonation Critical Phenomena, Physicochemical Transformations in Shock Waves (edited by Dubovitskii, F.I.), Chernogolovko, 1978, pp. 197-210. Translation, UCRL-Trans-11444, pp. 187-196. 

The Chapman-Jongnet (CJ) theory is a one-dimensional model that treats the detonation shock wave as a discontinnity with infinite reaction rate. The conservation equations for mass, momentum, and energy across the one-dimensional wave gives a unique solution for the detonation velocity (CJ velocity) and the state of combustion products immediately behind the detonation wave. Based on the CJ theory it is possible to calculate detonation velocity, detonation pressure, etc. if the gas mixtnre composition is known. The CJ theory does not require any information about the chemical reaction rate (i.e., chemical kinetics). 

In Eq. (4-29) jc is the distance traveled by the wave, and a is the absorption coefficient. Sound absorption can occur as a result of viscous losses and heat losses (these together constitute classical modes of absorption) and by coupling to a chemical reaction, as described in the preceding paragraph. The theory of classical sound absorption shows that a is directly proportional to where / is the sound wave frequency (in Hz), so results are usually reported as a//, for this is, classically, frequency independent. 

Mechanical treatment alone may be sufficient to induce significant decomposition such processes are termed mechanochemical or tribo-chemical reactions and the topic has been reviewed [385,386]. In some brittle crystalline solids, for example sodium and lead azides [387], fracture can result in some chemical change of the substance. An extreme case of such behaviour is detonation by impact [232,388]. Fox [389] has provided evidence of a fracture initiation mechanism in the explosions of lead and thallium azide crystals, rather than the participation of a liquid or gas phase intermediate. The processes occurring in solids during the action of powerful shock waves have been reviewed by Dremin and Breusov [390]. 

---