Multiple reactions time-independent analysis

The methodology of stochastic treatment of e-ion recombination kinetics is basically the same as for neutrals, except that the appropriate electrostatic field term must be included (see Sect. 7.3.1). This means the coulombic field in the dielectric for an isolated pair and, in the multiple ion-pair case, the field due to all unrecombined charges on each electron and ion. All the three methods of stochastic analysis—random flight Monte Carlo (MC), independent reaction time (IRT), and the master equation (ME)—have been used (Pimblott and Green, 1995). 

The screen for each chemical kinetic calculation simultaneously displays a variety of characterizations in multiple windows and allows analysis of time/temperature-dependent species and reaction information including species concentrations, species steady-state analysis, individual reaction rates, net production/destruction rates, reaction equilibrium analysis and the temperature/time history of the system. The interactive user-sorting of the species and reaction information from the numerical simulations is mouse/cursor driven. An additional feature also allows interactive analysis and identification of dependent and independent species and reaction pathways, on-line reaction network analysis and pathway/flowchart construe-... 

From the viewpoint of modeling, the ultimate goal of the kinetic analysis of pressure-dependent reaction systems is to provide reliable time-independent rate expressions k(T, p) which can be incorporated into large kinetic models. The functional forms of these rate expressions can be rather complicated for multi-channel multiple wells systems, since—as we saw from the examples—the competition of product channels leads to strongly non-Arrhenius behavior. On the other hand, pressure-dependent rate constants for single-well single-channel reaction systems are comparably easy to describe. Therefore, we will divide this discussion into two sections going from simple fall-off systems to complex systems. 

Jones et al. have used multiple regression analysis to develop predictive equations for failure times in which temperature, relative humidity, and stress are treated as independent variables. One approach was to use the reaction rate model, Eq. (11), with terms included for the relative humidity (Eq. 12). 

EOX) Mn of the polymer is essentially independent of conversion. Analysis of MALDI time-of-flight (MALDI-TOF) spectra of polymers revealed that one kind of macromolecules is present and that the molar masses of macromolecules are exact multiples of molar mass of monomeric units.This indicates that the macromolecules are cyclic or contain cyclic fragment. The cyclic fragment may be formed by the reaction of either a protonated oxetane ring or a tertiary oxonium ion with any HO group of the same macromolecule (Scheme 25). 

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