☆ 4.6 Article

Theoretical Investigation of Key Properties of the Pyrolysis of Methyl, Ethyl, and Dimethyl Dioxolane Isomers

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Related references

Note: Only part of the references are listed.

Article Thermodynamics

Solving the riddle of the high-temperature chemistry of 1,3-dioxolane

Alina Wildenberg et al.

Summary: This paper describes improvements made to the high-temperature chemistry model of 1,3-dioxolane through new experiments and quantum chemical calculations. The existing model was unable to reproduce the results of the new experiments, necessitating the inclusion of new reaction pathways and ab-initio rate parameters. Additionally, the low-temperature chemistry of linear intermediates was found to be critical even at high temperatures. The presented new mechanism successfully reproduces all experimental results.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2023)

Add to Collection

Article Thermodynamics

Experimental and chemical kinetic modeling study of trimethoxy methane combustion

Malte Doentgen et al.

Summary: The combustion behavior of trimethoxy methane (TMM), a branched version of oxymethylene ethers (OMEs), was studied and a detailed chemical kinetic model for TMM combustion was provided. The model was validated against experimental data, showing good agreement. The results indicated that TMM exhibits higher reactivity compared to OME2 at high temperatures. This study lays the foundation for future kinetic modeling of TMM and other branched OME-like compounds.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2023)

Add to Collection

Article Thermodynamics

Shock tube study of the pyrolysis kinetics of Di- and trimethoxy methane

Malte Doentgen et al.

Summary: This research provides experimental and theoretical insights into the high potential of oxymethylene ethers (OMEs) and related compounds as fuels and fuel-additives. The study investigates the pyrolysis reactions of dimethoxy methane (DMM) and trimethoxy methane (TMM), elucidates the reaction mechanisms, and lays the foundation for further detailed chemical kinetics modeling.

COMBUSTION AND FLAME (2022)

Add to Collection

Article Thermodynamics

Effect of methyl substituents, ring size, and oxygen on bond dissociation energies and ring-opening kinetics of five- and six-memb ere d cyclic acetals

Can Huang et al.

Summary: This study systematically calculated the bond dissociation energies of cyclic acetals and their derivatives, as well as the rate constants of subsequent ring-opening reactions of formed fuel radicals. The inclusion of two oxygens in the ring slightly changes the strain in the ring structure, but the BDEs still increase from five to six-membered ring species.

COMBUSTION AND FLAME (2022)

Add to Collection

Article Energy & Fuels

Experimental and Kinetic Modeling Study of 1,3-Dioxolane Oxidation and Comparison with Dimethoxymethane

K. P. Shrestha et al.

Summary: This work reports laminar flame speeds and ignition delay times of 1,3-dioxolane/O-2/inert gases, and develops a detailed kinetic model to predict the oxidation of 1,3-dioxolane. It is found that 1,3-dioxolane has a higher laminar flame speed compared to dimethoxymethane, but the ignition delay times show different characteristics at different dilution levels.

ENERGY & FUELS (2022)

Add to Collection

Article Thermodynamics

An experimental and kinetic modeling study on the oxidation of 1,3-dioxolane

Alina Wildenberg et al.

Summary: This study investigated the oxidation of 1,3-dioxolane and developed a detailed kinetic model to analyze the reaction pathways involved, showing a preference for ring opening beta-scission pathway in the fuel-in-air case. The findings provide insights into the ignition and combustion characteristics of 1,3-dioxolane, offering valuable information for biofuel production and combustion optimization.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Add to Collection

Article Energy & Fuels

Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study

Hyunguk Kwon et al.

Summary: In this study, the initial pyrolysis of alkyl-substituted 1,3-dioxolanes at high temperatures was investigated using ReaxFF molecular dynamics simulations. It was found that the sooting tendency of the fuels is influenced by the molecular structure of the alkyl side-chain, and the decomposition pathways can be used to develop chemical kinetic models for biodiesel components. The insights provided by ReaxFF simulations can be utilized to design new fuel molecules with more desired properties.

FUEL (2021)

Add to Collection

Article Energy & Fuels

A Comprehensive Experimental and Kinetic Modeling Study of the Combustion Chemistry of Diethoxymethane

Sascha Jacobs et al.

Summary: The study focused on the combustion characteristics of biohybrid fuel diethoxymethane (DEM) through experimental and theoretical approaches, including the development of a detailed kinetic model to describe the pyrolysis and oxidation processes. The experiments conducted, such as ignition delay times and laminar burning velocity measurements, significantly expand the current understanding of DEM oxidation. The newly developed model was validated using data from this study and existing literature, highlighting the importance of key reaction pathways and the unique autoignition behavior of DEM.

ENERGY & FUELS (2021)

Add to Collection

Article Multidisciplinary Sciences

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Peter C. St. John et al.

NATURE COMMUNICATIONS (2020)

Add to Collection

Article Chemistry, Medicinal

Atomic Partial Charges as Descriptors for Barrier Heights

Malte Doentgen et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Add to Collection

Article Thermodynamics

Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism

Sascha Jacobs et al.

COMBUSTION AND FLAME (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Ruthenium-Catalyzed Synthesis of Cyclic and Linear Acetals by the Combined Utilization of CO2, H2, and Biomass Derived Diols

Kassem Beydoun et al.

CHEMISTRY-A EUROPEAN JOURNAL (2019)

Add to Collection

Article Thermodynamics

Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part I: quantum chemistry calculation and kinetic modeling

Liming Cai et al.

COMBUSTION AND FLAME (2019)

Add to Collection

Article Chemistry, Physical

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

Masaaki Saitow et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Add to Collection

Article Chemistry, Physical

Efficient DLPNO CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

Eugene Paulechka et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Add to Collection

Article Computer Science, Interdisciplinary Applications

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Connie W. Gao et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Add to Collection

Article Energy & Fuels

Combustion behavior and soot formation/oxidation of oxygenated fuels in a cylindrical constant volume chamber

Stefano Emanuele Iannuzzi et al.

FUEL (2016)

Add to Collection

Article Chemistry, Physical

Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Malte Dontgen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Thermodynamics

Lennard-Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials

Ahren W. Jasper et al.

COMBUSTION AND FLAME (2014)

Add to Collection

Article Chemistry, Physical

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

Yuri Georgievskii et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Add to Collection

Article Chemistry, Physical

Kinetics and Mechanisms of the Thermal Decomposition of 2-Methyl-1,3-dioxolane, 2,2-Dimethyl-1,3-dioxolane, and Cyclopentanone Ethylene Ketal in the Gas Phase. Combined Experimental and DFT Study

Felix Rosas et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Add to Collection

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Open Babel: An open chemical toolbox

Noel M. O'Boyle et al.

JOURNAL OF CHEMINFORMATICS (2011)

Add to Collection

Article Chemistry, Physical

Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Add to Collection

Article Thermodynamics

A complete statistical analysis of the reaction between OH and CO

JP Senosiain et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2005)

Add to Collection

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Add to Collection

© Peeref 2019-2024. All rights reserved.