An experimental and computational study of the reaction between 2-methylallyl radicals and oxygen molecules: optimizing master equation parameters with trace fitting-Reference-Cited by-同舟云学术

An experimental and computational study of the reaction between 2-methylallyl radicals and oxygen molecules: optimizing master equation parameters with trace fitting

Published:2022 Issue:8 Volume:24 Page:4729-4742
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pekkanen Timo T.¹,Timonen Raimo S.¹,Robertson Struan H.²,Lendvay György³^ORCID,Joshi Satya P.¹,Reijonen Timo T.¹^ORCID,Eskola Arkke J.¹^ORCID

Affiliation:

1. Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), 00014 Helsinki, Finland

2. Dassault Systèmes, 334 Science Park, Cambridge CB4 0WN, UK

3. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Magyar Tudósok krt. 2., Budapest H-1117, Hungary

Abstract

Master equation parameters are optimized by a global and direct fit to time-dependent experimental kinetic traces.

Funder

Magnus Ehrnroothin Säätiö

Luonnontieteiden ja Tekniikan Tutkimuksen Toimikunta

Helsingin Yliopisto

Országos Tudományos Kutatási Alapprogramok

European Cooperation in Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05591G

Reference39 articles.

1. Stochastic models of the interconversion of three or more chemical species

2. MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions

3. Direct Trace Fitting of Experimental Data Using the Master Equation: Testing Theory and Experiments on the OH + C2H4 Reaction

4. A Flow Reactor Study of the Oxidation of n-Octane and Iso-Octane

5. Kinetics of elementary reactions in low-temperature autoignition chemistry

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