RCARM: Reaction classification using automated reaction mapping

Kouri, Tina M.; Crabtree, John D.; Huynh, Lam K.; Dean, Anthony M.; Mehta, Dinesh P.

doi:10.1002/kin.20749

Cited by 4 publications

(2 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For example, assuming the database does not contain an entry for the rate coefficient for the insertion reaction of CO 2 into a C–C bond, it may generalize to CO 2 insertion into any single bond R–R, and then use the rate expression for insertion into a C–H bond, which is much too fast . A challenge of this approach is therefore structuring the tree so that chemically similar functional groups are close to each other, resulting in a sensible analogy if the desired data are not found . Another challenge is populating the tree with sufficient data distributed across a wide chemical space.…”

Section: From Reaction Mechanism To Kinetic Model: Data Estimationmentioning

confidence: 99%

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Vijver

Vandewiele

Bhoorasingh

et al. 2015

Int J of Chemical Kinetics

113

View full text Add to dashboard Cite

Completely automated mechanism generation of detailed kinetic models is within reach in the coming decade. The recent developments in this field of chemical reaction engineering are anticipated to lead to some groundbreaking discoveries in the future, extending our fundamental understanding and resolving many of today's society problems such as energy production and conversion, emission reduction, greener chemical production processes, etc. In the present review, the focus is on the core of these automated mechanism generation for gas‐phase and solution‐phase processes that is on how the reaction kinetics and thermodynamic and transport properties of species are estimated and calculated starting from the fundamental elements of the software. With tasks such as the definition of reaction rules and reaction families, the unambiguous representation of species, and the choice of different termination criteria, generating a good reaction mechanism is still not as simple as pressing a “run” button. One of the main challenges that still needs to be overcome is how to deal with data scarcity and the combination with affordable computational chemistry calculations seems the logical step forward. The best practices are illustrated in a butane pyrolysis case study, which also exposes the challenges in the field of automatic kinetic model generation.

show abstract

Section: From Reaction Mechanism To Kinetic Model: Data Estimationmentioning

confidence: 99%

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Vijver

Vandewiele

Bhoorasingh

et al. 2015

Int J of Chemical Kinetics

113

View full text Add to dashboard Cite

show abstract

“…Excellent reviews on the detailed chemical kinetic models for low and high temperature combustion of hydrocarbon fuels − allowed to better highlight the different reaction classes involved in these low and high temperature mechanisms . On these bases, combustion mechanism of n -heptane was easily extended and validated to heavier species up to n -cetane. , Large n -alkanes display the same kinetic behavior of n -heptane in both the high- and the low-temperature regions and allow a direct extension of the overall kinetic model to species up to n -hexadecane.…”

Section: Automatic Generation Of Chemical Mechanismsmentioning

confidence: 99%

Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling

Stagni

Cuoci

Frassoldati

et al. 2013

Ind. Eng. Chem. Res.

117

View full text Add to dashboard Cite

When it comes to handling large hydrocarbon molecules and describing the pyrolysis and combustion behavior of complex mixtures, the potential and limitations of detailed chemistry require a careful investigation. Indeed, as they involve a large number of species and reactions, detailed kinetic mechanisms often make the model predictions computationally expensive, thus strongly restricting their potential. Therefore, the automatic generation of detailed mechanisms with several thousands of molecular species and elementary reactions, very useful in many circumstances and a prerequisite to derive reduced models, may become useless from a more general application viewpoint. In order to overcome these limitations, in this paper a proper strategy to obtain suitable mechanisms for multidimensional computational fluid dynamics (CFD) applications is presented and discussed. It couples the advantages of two reduction techniques: chemical lumping of species and reactions and a flexible and reliable reduction technique aimed at eliminating unimportant species and reactions. It is shown that a central advantage of semidetailed kinetic models, already reduced with a chemical lumping, is their easier and more effective applicability to successive automatic reductions. Kinetic schemes of n-heptane and n-dodecane oxidation, reduced to 100 and 120 species, respectively, are obtained and compared with experimental data and with the complete original model. These dimensions easily allow the successive use of these reduced kinetic models particularly when the aim is to embody them within computational fluid dynamic models. In particular, simulations of steady-state, axisymmetric, laminar diffusion flames were performed comparing the original and the reduced kinetic mechanisms. The results demonstrated not only the reliability of the reduced mechanisms, but, more importantly, highlighted the great computational advantages, especially in terms of CPU times, of reduced kinetics for the simulation of multidimensional systems. Similar or even more apparent benefits are expected when reducing lumped kinetic schemes of combustion of real transportation fuels, such as gasoline, jet, and diesel fuels

show abstract

Mechanism Construction and the Sources of Data

Turányi

Tomlin

2014

Analysis of Kinetic Reaction Mechanisms

View full text Add to dashboard Cite

RCARM: Reaction classification using automated reaction mapping

Cited by 4 publications

References 40 publications

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling

Mechanism Construction and the Sources of Data

Contact Info

Product

Resources

About