4.6 Article

Automating the generation of detailed kinetic models for halocarbon combustion with the Reaction Mechanism Generator

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Thermodynamics

Combustion in the future: The importance of chemistry

Katharina Kohse-Hoeinghaus

Summary: Combustion is a highly exothermic chemical reaction that releases energy used for transportation, power generation, and heat provision. Chemistry and combustion are closely linked, with the design of efficient, low-emission combustion processes requiring a deep understanding of fuel molecular properties and reactions.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Engineering, Chemical

Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

David S. Farina et al.

Summary: Thermodynamic properties of thousands of novel halocarbons were calculated using an automated high-fidelity thermochemistry workflow, providing valuable data for automated mechanism generation of halocarbon combustion. The study presents a self-consistent set of group additivity values for halogenated species.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)

Review Thermodynamics

Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

James A. Miller et al.

Summary: Theoretical chemistry, especially theoretical chemical kinetics, has become increasingly important in developing combustion chemical kinetics models over the past 20 to 25 years. Theoretical methods for obtaining rate parameters are now competitive in accuracy with experiments, especially for small molecules. In addition, theoretical methods can handle conditions that experiments often cannot.

PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2021)

Article Chemistry, Medicinal

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Mengjie Liu et al.

Summary: This article introduces the recent release of Reaction Mechanism Generator (RMG), highlighting improvements such as the ability to generate heterogeneous catalysis models, implementation of new methods for uncertainty analysis, significant expansion of the thermochemical and kinetic parameters database, and update to Python 3. RMG v3.0 includes many changes that improve accuracy of generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Chemistry, Physical

Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation

Matteo Pelucchi et al.

Summary: This study presents a comprehensive kinetic modeling study of the pyrolysis and oxidation of chloromethane, resulting in a kinetic mechanism consisting of 143 species and 2347 reactions. Verification was performed through comparison with experimental data and theoretical calculations, highlighting the need for further assessment of reaction pathways.

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2021)

Article Chemistry, Inorganic & Nuclear

Laminar burning velocity predictions for C1 and C2 hydrofluorocarbon refrigerants with air

Gregory Linteris et al.

JOURNAL OF FLUORINE CHEMISTRY (2020)

Article Multidisciplinary Sciences

Increase in global emissions of HFC-23 despite near-total expected reductions

K. M. Stanley et al.

NATURE COMMUNICATIONS (2020)

Article Chemistry, Physical

Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water

Caleb A. Class et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom

Alon Grinberg Dana et al.

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2018)

Review Physics, Condensed Matter

The atomic simulation environment-a Python library for working with atoms

Ask Hjorth Larsen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Review Green & Sustainable Science & Technology

Hydrocarbons and their mixtures as alternatives to environmental unfriendly halogenated refrigerants: An updated overview

K. Harby

RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2017)

Article Chemistry, Physical

Quantum chemical and kinetic study of the CCl2 self-recombination reaction

Nicolas D. Gomez et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)

Article Chemistry, Physical

Automated Transition State Theory Calculations for High Throughput Kinetics

Pierre L. Bhoorasingh et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Computer Science, Interdisciplinary Applications

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Connie W. Gao et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Engineering, Chemical

Extending Reaction Mechanism Generator to Silicon Hydride Chemistry

Belinda L. Slakman et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2016)

Article Thermodynamics

Hydrocarbon flame inhibition by C3H2F3Br (2-BTP)

Valeri I. Babushok et al.

COMBUSTION AND FLAME (2015)

Article Chemistry, Physical

A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition

Donald R. Burgess et al.

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2015)

Article Chemistry, Multidisciplinary

Halogen Bonds with Benzene: An Assessment of DFT Functionals

Alessandra Forni et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)

Article Chemistry, Physical

Parametrization of the SCC-DFTB Method for Halogens

Tomas Kubar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Halogen Bonds: Benchmarks and Theoretical Analysis

Sebastian Kozuch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Experimental and Modeling Study of the Reaction C2F4 (+ M) ⇆ CF2 + CF2 (+ M)

C. J. Cobos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Thermal decomposition of CF3 and the reaction of CF2+OH→CF2O+H

N. K. Srinivasan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Engineering, Chemical

Engineering approximations for activation energies in hydrogen transfer reactions

P Blowers et al.

AICHE JOURNAL (2000)

Article Chemistry, Inorganic & Nuclear

Tropodegradable fluorocarbon replacements for ozone-depleting and global-warming chemicals

RE Tapscott et al.

JOURNAL OF FLUORINE CHEMISTRY (2000)