Insights into the Reaction Kinetics of Hydrazine-Based Fuels: A Comprehensive Review of Theoretical and Experimental Methods

Wu, Jin; Bruce, Frederick Nii Ofei; Bai, Xin; Ren, Xinmiao; Li, Yang

doi:10.3390/en16166006

Cited by 8 publications

(2 citation statements)

References 101 publications

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“…Hydrogen atom abstraction reactions generate radicals, driving reaction mechanisms and forming diverse products relevant to combustion engines, atmospheric processes, and polymerization. ,, Established mechanisms underscore the role of hydrogen atom abstraction in initial reaction stages, contributing to the comprehensive understanding of these reactions . Investigating TMP’s behavior through hydrogen atom abstraction reactions provides insights into its chemical reactivity.…”

Section: Introductionmentioning

confidence: 99%

“… 28 , 32 , 33 Established mechanisms underscore the role of hydrogen atom abstraction in initial reaction stages, contributing to the comprehensive understanding of these reactions. 34 Investigating TMP’s behavior through hydrogen atom abstraction reactions 35 provides insights into its chemical reactivity. These reactions are pivotal in initiating radical chain reactions across various chemistry domains.…”

Section: Introductionmentioning

confidence: 99%

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Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

Bruce,

2023

ACS Omega

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Trimethyl Phosphate (TMP), an organophosphorus liquid compound, is valued for its versatile qualities and applications in various fields. In modern chemical research and industry, processes involving Trimethyl Phosphate are optimized for minimal negative environmental impact, and scientific advancement is driven by adherence to stringent regulations to provide sustainable solutions and resource preservation. Thermochemical insights enhance our understanding of monomer incorporation, initiation, and propagation energetics. This study comprehensively investigates the thermochemistry and rate kinetics that govern H-atom abstractions in TMP through advanced computational techniques. The theoretical framework encompasses methodologies for conducting conformer searches, exploring transition states, and performing energy calculations. This study calculates rate constants for eight H-atom abstraction reactions involving TMP with stable species, O 2 (oxygen), H (hydrogen), and radicals [ȮH (hydroxyl), ĊH 3 (methyl), CH 3 Ȯ (methoxy), HȮ 2 (hydroperoxyl), ṄH 2 (amino), and ĊN (cyano)], and further analogies are related to barrier heights. Bond dissociation energies are also determined, highlighting TMP’s susceptibility to various reaction pathways. The discussion and findings elucidate the need for further experimental validation for practical applications of TMP in chemical synthesis, combustion, flame-retardant technologies, environmental processes, and pharmaceutical research.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

Bruce,

2023

ACS Omega

Self Cite

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Molecular Interactions and Structural Transformations in Water Complexes with Azoles in Solid Films: IR and DFT Study

Kapustin,

Grinvald,

Agrba

et al. 2024

ChemistrySelect

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Azoles are widely used as bioactive substances, herbicides, catalysts, corrosion inhibitors, polymeric compositors, organometallic ligands, and optical elements’ components. The interaction with water plays a crucial role in many applications of azoles. The objective of this study is to observe the molecular interaction and structural transformations of 1,2‐ and 1,3‐diazoles’, 1,2,3‐ and 1,2,4‐triazoles’ complexes with water molecules. We have selected the most valuable for application and theoretical interest azoles with different molecular structures, which have allowed us to consider the basic features of their aqueous complexes. We used the IR study method allowing to fix water intermediates in the solid phase. We have also employed the hybrid B3LYP functional DFT method with GD3BJ dispersion correction. At the cluster formation, the hydrogen atom transfer arises, providing a labile spatial arrangement of the water system. The formation of azoles’ complexes with a hydronium ion having relatively low binding energy allows the reshaping of the complexes’ structure at the hydrogen atom cluster‐to‐cluster transition. The complex formation is accompanied by the hydrogen atom transfer with the participation of both water and azole hydrogen atoms. This transfer provides the mobile spatial arrangement of clusters and hydrogen atom transition from donor to acceptor centers.

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Simultaneous Analysis of Formaldehyde and Methanol Emissions During Curing Reactions of Polyester-melamine Coatings

Rippatha,

Schwarzinger

2024

Chromatographia

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This paper introduces a new derivatization agent for the simultaneous quantification of formaldehyde and methanol during curing reactions of complex organic coatings. Formaldehyde emitted from a polyester-melamine coating is derivatized in a gas phase reaction with unsymmetrical dimethylhydrazine (UDMH) to form formaldehyde dimethylhydrazone (FDMH). UDMH and FDMH tend to degrade at temperatures above 200 °C rather fast. The applicability of derivatization agent and analyte as well as their degradation products are therefore discussed thoroughly. In this method curing temperatures of 150 °C with incubation times between 0.1 and 60 min are used to trigger crosslinking reactions. The emissions of formaldehyde and methanol are continuously quantified with headspace gas chromatography to obtain an emission trend. While one of the main sources of formaldehyde is the demethylolation during crosslinking, methanol is produced via hexamethoxymethylmelamine (HMMM) deetherification and as a condensation byproduct. The emission monitoring shows a high potential for comparative and mechanistic investigations. Results show good repeatability with low standard deviations (< 7%) with a quantification limit of 2.09 µg for formaldehyde and 2.08 µg for methanol.

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Insights into the Reaction Kinetics of Hydrazine-Based Fuels: A Comprehensive Review of Theoretical and Experimental Methods

Cited by 8 publications

References 101 publications

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

Molecular Interactions and Structural Transformations in Water Complexes with Azoles in Solid Films: IR and DFT Study

Simultaneous Analysis of Formaldehyde and Methanol Emissions During Curing Reactions of Polyester-melamine Coatings

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