A possible construction of a complex chemical reaction network

Nemes, I.; Vidóczy, Tamás; Botar, László; Gál, D.

doi:10.1007/bf00552683

Cited by 4 publications

(9 citation statements)

References 27 publications

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“…The main limitations of this approach are the generation of reactions without chemical significance, the duplication of some pathways and the difficulty to find the stage where the generation can be stopped. The definition of a set of possible products, as proposed by Nemès et al 66 , can avoid the combinatorial explosion of reactions. A solution considered in latter systems has been the use of realistic reaction rules based on chemical knowledge.…”

Section: Methods For Improving the Development Of Modelsmentioning

confidence: 99%

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

et al. 2011

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In the context of limiting the environmental impact of transportation, this paper reviews new directions which are being followed in the development of more predictive and more accurate detailed chemical kinetic models for the combustion of fuels. In the first part, the performance of current models, especially in terms of the prediction of pollutant formation, is evaluated. In the next parts, recent methods and ways to improve these models are described. An emphasis is given on the development of detailed models based on elementary reactions, on the production of the related thermochemical and kinetic parameters, and on the experimental techniques available to produce the data necessary to evaluate model predictions under well defined conditions. A IntroductionEven with the expected development of new and cleaner sources of energy, it is still believed that the combustion of liquid fuels will remain the main source of energy for transportation for the next 50 years 1 . It is therefore of the highest importance to limit the environmental impact of using these fuels during this transition period. As traditional fossil fuels are considered to be largely responsible for causing important atmospheric degradations 2 such as global warming 3 , acid rain, and tropospheric ozone increase, an important effort has been made by industry to develop both more efficient types of engines and cleaner types of fuels. A good example is the development of Homogeneous Charge Compression Ignition (HCCI) engines. The HCCI engine is characterised by the fact that the fuel and air are mixed before combustion starts and the mixture auto-ignites as a result of the temperature increase in the compression stroke 4 . This new type of engine has been proposed not only because of its high efficiency compared to that of diesel engines, but also because of its very low emissions compared to gasoline engines with a catalytic converter. With regard to fuels, there is an increasing interest to shift from hydrocarbon fossil fuels to biofuels (particularly bioethanol and biodiesel) 5,6,7,8,9 .While it is especially important to lower the emissions of CO 2 through the use of more efficient powertrains and through an increased biomass derivative content in traditional fuels, the emission reduction of other pollutants should certainly not be neglected. A paper of Wallington et al. 10 describes the parts of automotive engines which could be sources of

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Section: Methods For Improving the Development Of Modelsmentioning

confidence: 99%

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

et al. 2011

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“…Reaction Complexity. Reactions, which cannot be considered as elementary reactions should be omitted . According to Yoneda 30 a reaction is considered to be an elementary reaction, if and only if the number of atom pairs, between which a change in bond multiplicity occurs during the reaction, does not exceed four .…”

Section: Theorymentioning

confidence: 99%

“…In our earlier publication we proceeded along the latter lines, proposing another approach . The suggested method consists of several steps: (i) compilation of the complete list of species (called species space, containing all starting compounds, intermediates and end products); (ii) computer-aided generation of all stoichiometrically possible reactions within this species space; and (iii) reduction of this set based on mechanistic and thermochemical considerations, resulting in a mechanism with a reasonable number of reactions.…”

Section: Introductionmentioning

confidence: 99%

MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms

Németh

Vidóczy

Héberger

et al. 2002

J. Chem. Inf. Comput. Sci.

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The paper describes selection rules implemented in a software generating "possible reaction mechanism", i.e. a set of elementary reactions chosen from all stoichiometrically possible reactions. The novelty of the approach lies in the fact that the user has to define all species involved (reactants, intermediates, products), and the rules applied with user-set limits reduce the resulting mechanism to a reasonable set of possible elementary reactions. The computer code consists of five parts: (i) definition of species, and introducing its characteristics (structure and thermodynamic data); (ii) definition of the reacting system and generation of all stoichiometrically possible reactions; (iii) reduction of the mechanisms using complexity and thermodynamic constraints based on user-set limits; (iv) calculation of the resulting pathways (routes of the various atoms or groups of atoms transferred from one species to another); and (v) tools to help visualization of the process by finding those elementary processes which realize a given pathway. Reasonable flexibility is ensured for using selection rules based on various criteria with limits set by the user. The various pathways are shown (in a matrix form), which offers an overview of the entire process.

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“…The construction procedure outlined in Part I [1] has been applied for the partial oxidation of methane at about 1500~ occurring in flames under 1-3 atmospheres. The corresponding PM was taken from the works of Benedek et al [ 10] and is given in Table 6.…”

Section: The Sequence Network Of the Partial Oxidation Of Methanementioning

confidence: 99%

“…In Part I [1] we described a possible construction of some especially complex chemical reaction networks, introduced the concept of kinetic communications and defined the relation: complete network ~ subnetwork ~ partial subnetwork sequence network.…”

Section: Introductionmentioning

confidence: 99%

A possible construction of a complex chemical reaction network

Nemes

Vidóczy

Botar

et al. 1977

Theoret. Chim. Acta

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A procedure is suggested for the construction of chemical reaction networks. We define the kinetic communication as a transfer of atoms or atomic groups between two species and determine all the kinetic communications occurring in the possible mechanism of a complex chemical process. The set of kinetic communications is the basis of the communication matrices resulting in the complete network of the overall reaction.Limiting the consideration for certain types of kinetic communications we obtain the reaction subnetworks and selecting arbitrarily species among those participating in the possible mechanism we introduced the concept of the partial subnetworks which correspond to subsets of the complete network.By the simple analysis of the subnetworks it is easy to obtain the sequence network indicating the pathways via which the selected species are formed in the course of the overall process, by the transfer of chosen atoms or atomic groups.

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A possible construction of a complex chemical reaction network

Cited by 4 publications

References 27 publications

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms

A possible construction of a complex chemical reaction network

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