long time integration of large stiff systems of initial value problems, arising from chemical reactions, demands efficient methods with good accuracy and extensive absolute stability region. in this paper, we apply second derivative general linear methods to solve some stiff chemical problems such as chemical akzo nobel problem, hires problem and orego problem.

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This paper describes a scheme for implementing a binary counter with chemical reactions. The value of the counter is encoded by logical values of "0" and "1" that correspond to the absence and presence of specific molecular types, respectively. It is incremented when molecules of a trigger type are injected. Synchronization is achieved with reactions that produce a sustained three-phase oscilla...

Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic models. In studying this hierarchy of models, students can be exposed to a range of modern ideas in applied and computational mathematics. This a...

Molecular beam and spectroscopic techniques allow detailed study of many dynamical properties of single reactive collisions. The chemical scope of these methods is now very wide and includes certain unimolecular and termolecular reactions as well as bimolecular reactions and energy transfer processes. Results for more than 50 families of A + BC — AB + C atom transfer reactions reveal simple imp...

The structure of controlled high-strain-rate shear bands generated in Ti-Si reactive powders has been investigated by means of the radd symmetric collapse of a thick-walled cylinder. Shear localization developed at global strains of 0.2-0.4 and a strain rate of lo4 s-I. Within the shear bands, local shear strains were up to 100 9d local shear strain rates were lo7 s-'. Chemical reactions were i...

Spatial understanding and the understanding of dynamic change in the spatial structure of molecules during a reaction is essential for designing new molecules. Knowing the physical processes in the reactions helps to speed up the designing process. To support the designer with the correct representation of the designed molecule as well as showing the dynamic behavior of the whole reacting syste...

Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high temperature processes, particularly for ionic coordinates, implicitly assumed to be distinguishable, incoherent and thus well-approximated classically. We explore chemical reactions involving small symmetric molecu...

Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are ...