Application of Graph Theory to Chemical Kinetics. 3. Topological Specificity of Multiroute Reaction Mechanisms

1996 ◽  
Vol 36 (5) ◽  
pp. 973-981 ◽  
Author(s):  
Andrew V. Zeigarnik ◽  
Oleg N. Temkin ◽  
Danail Bonchev
Keyword(s):  
Graph Theory ◽  
Chemical Kinetics ◽  
Reaction Mechanisms ◽  
Topological Specificity

Syngas Chemical Kinetics And Reaction Mechanisms

2009 ◽  
pp. 29-70 ◽  
Author(s):  
Frederick Dryer ◽  
Marcos Chaos ◽  
Michael Burke ◽  
Yiguang Ju
Keyword(s):  
Chemical Kinetics ◽  
Reaction Mechanisms

Computations by Means of Macroscopic Chemical Kinetics

2006 ◽  
Author(s):  
John Ross ◽  
Igor Schreiber ◽  
Marcel O. Vlad
Keyword(s):  
Chemical Kinetics ◽  
Reaction Mechanisms ◽  
Parallel Machines ◽  
Electronic Device ◽  
Chemical Mechanism ◽  
Chemical Systems ◽  
Universal Turing Machine ◽  
Sequential Machines ◽  
Logic Functions

The topic of this chapter may seem like a digression from methods and approaches to reaction mechanisms, but it is not; it is an introduction to it. We worked on both topics for some time and there is a basic connection. Think of an electronic device and ask: how are the logic functions of this device determined? Electronic inputs (voltages and currents) are applied and outputs are measured. A truth table is constructed and from this table the logic functions of the device, and at times some of its components, may be inferred. The device is not subjected to the approach toward a chemical mechanism described in the previous chapter, of taking the device apart and testing its simplest components. (That may have to be done sometimes but is to be avoided if possible.) Can such an approach be applicable to chemical systems? We show this to be the case by discussing the implementation of logic and computational devices, both sequential machines such as a universal Turing machine (hand computers, laptops) and parallel machines, by means of macroscopic kinetics; by giving a brief comparison with neural networks; by showing the presence of such devices in chemical and biochemical reaction systems; and by presenting some confirming experiments. The next step is clear: if macroscopic chemical kinetics can carry out these electronic functions, then there are likely to be new approaches possible for the determination of complex reaction mechanisms, analogs of such determinations for electronic components. The discussion in the remainder of this chapter is devoted to illustrations of these topics; it can be skipped, except the last paragraph, without loss of continuity with chapter 5 and beyond. A neuron is either on or off depending on the signals it has received. A chemical neuron is a similar device.

Genetic algorithms for optimisation of chemical kinetics reaction mechanisms

2004 ◽  
Vol 30 (3) ◽  
pp. 297-328 ◽  
Author(s):  
L. Elliott ◽  
D.B. Ingham ◽  
A.G. Kyne ◽  
N.S. Mera ◽  
M. Pourkashanian ◽  
...  
Keyword(s):  
Genetic Algorithms ◽  
Chemical Kinetics ◽  
Reaction Mechanisms

The use of ignition delay time in genetic algorithms optimisation of chemical kinetics reaction mechanisms

2005 ◽  
Vol 18 (7) ◽  
pp. 825-831 ◽  
Author(s):  
L. Elliott ◽  
D.B. Ingham ◽  
A.G. Kyne ◽  
N.S. Mera ◽  
M. Pourkashanian ◽  
...  
Keyword(s):  
Genetic Algorithms ◽  
Chemical Kinetics ◽  
Reaction Mechanisms ◽  
Ignition Delay ◽  
Delay Time ◽  
Ignition Delay Time
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