Publication

Application of the chemical mechanism adaptation programme CHEMATA for the design of chemical mechanisms

Hubert van den Bergh, Alain Clappier
2001
Conference Papers

Abstract

Chem. mechanisms are used in 3D air quality models as well as for modeling lab. expts. Depending on the application the required detailedness of the mechanism differs. The mechanism generation program CHEMATA (Chem. Mechanism Adaptation to Tropospheric Applications) is able to generate explicit or lumped mechanisms according to the wishes of the user. In this work CHEMATA is applied for investigating the influence of different designs of mechanisms on the simulation results in a boxmodel study.

Official source

https://infoscience.epfl.ch/entities/publication/0da7bedf-6997-4b72-8c39-624aaf0ba830

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Hubert van den Bergh, Alain Clappier
2001
Conference Papers

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/0da7bedf-6997-4b72-8c39-624aaf0ba830

About this result

Related concepts (21)

Reaction mechanism

In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. A chemical mechanism is a theoretical conjecture that tries to describe in detail what takes place at each stage of an overall chemical reaction. The detailed steps of a reaction are not observable in most cases. The conjectured mechanism is chosen because it is thermodynamically feasible and has experimental support in isolated intermediates (see next section) or other quantitative and qualitative characteristics of the reaction.

Chemical reaction

A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. Classically, chemical reactions encompass changes that only involve the positions of electrons in the forming and breaking of chemical bonds between atoms, with no change to the nuclei (no change to the elements present), and can often be described by a chemical equation. Nuclear chemistry is a sub-discipline of chemistry that involves the chemical reactions of unstable and radioactive elements where both electronic and nuclear changes can occur.

Chemical kinetics

Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is different from chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction.

Related publications (32)

Application of the chemical mechanism adaptation programme CHEMATA for the design of chemical mechanisms

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