Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

6.4K
The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...
6.4K
Enthalpy and Heat of Reaction02:12

Enthalpy and Heat of Reaction

8.6K
Combustion, commonly known as burning, is a reaction in which a substance reacts with an oxidizing agent, which in most cases is molecular oxygen, to liberate energy in the form of heat, light, or sound. The heat of combustion is also known as the enthalpy of combustion. The energy released when one mole of a substance undergoes complete combustion at constant pressure is called molar heat of combustion. Combustion reactions are exothermic; that is, they release energy, and their ΔH sign...
8.6K
Standard Enthalpy of Formation02:37

Standard Enthalpy of Formation

42.1K
Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
42.1K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.5K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.5K
Enthalpies of Reaction03:33

Enthalpies of Reaction

32.6K
Hess’s law can be used to determine the enthalpy change of any reaction if the corresponding enthalpies of formation of the reactants and products are available. The main reaction may be divided into stepwise reactions : (i) decompositions of the reactants into their component elements, for which the enthalpy changes are proportional to the negative of the enthalpies of formation of the reactants, −ΔHf°(reactants), followed by (ii) re-combinations of the elements (obtained...
32.6K
Conformations of Butane02:20

Conformations of Butane

14.5K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
14.5K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Benchmarking the UMA Foundation Interatomic Potential for Gas-Phase Chemical Kinetics.

The journal of physical chemistry. A·2026
Same author

An interpretable machine learning framework for prediction of adsorption energies and generative design of active sites on arbitrary catalysts.

Faraday discussions·2026
Same author

Vibrational Quantum-State-Controlled Reactivity in the O<sub>2</sub><sup>+</sup> + C<sub>3</sub>H<sub>4</sub> Reaction.

The journal of physical chemistry letters·2026
Same author

Methyl Rotor State-Dependent Quenching of OH Tunneling in 2,6-Dimethylphenol.

The journal of physical chemistry letters·2026
Same author

KinCat: Kinetic Monte Carlo Parallel Computations of Surface Kinetics in Heterogeneous Catalysis.

Journal of chemical theory and computation·2026
Same author

Dimethyl Sulfide Oxidation at 400 - 545 K: Mass Spectrometric Characterization of Hydroperoxymethyl Thioformate (HPMTF) and Measurement of the CH<sub>3</sub>SCH<sub>2</sub>O<sub>2</sub> → CH<sub>2</sub>SCH<sub>2</sub>OOH Rate Coefficient.

The journal of physical chemistry. A·2025

Related Experiment Video

Updated: Aug 9, 2025

Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer
07:24

Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer

Published on: February 19, 2018

10.2K

Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions.

Carles Martí1, Hope A Michelsen2, Habib N Najm1

  • 1Combustion Research Facility, Sandia National Laboratories, Livermore, California 94550, United States.

The Journal of Physical Chemistry. A
|February 21, 2023
PubMed
Summary

This study uses the KinBot code to map C7H7 chemical reactions relevant to soot formation in combustion. New pathways were discovered, improving our understanding of soot inception chemistry.

More Related Videos

Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells
08:16

Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells

Published on: October 2, 2016

9.6K
Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes
10:04

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes

Published on: May 26, 2014

12.9K

Related Experiment Videos

Last Updated: Aug 9, 2025

Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer
07:24

Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer

Published on: February 19, 2018

10.2K
Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells
08:16

Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells

Published on: October 2, 2016

9.6K
Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes
10:04

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes

Published on: May 26, 2014

12.9K

Area of Science:

  • Chemical kinetics
  • Combustion chemistry
  • Reaction mechanism

Background:

  • Soot inception is a critical process in combustion.
  • Understanding the C7H7 potential energy surface is key to modeling soot formation.
  • Existing models lack comprehensive characterization of relevant reaction pathways.

Purpose of the Study:

  • To explore and characterize the C7H7 potential energy surface relevant to combustion.
  • To identify and analyze reaction pathways involved in soot inception.
  • To develop accurate rate coefficients for chemical modeling.

Main Methods:

  • Utilized the automated kinetics workflow code, KinBot, for exploring reaction pathways.
  • Investigated both low- and high-energy entry points for C7H7 reactions.
  • Constructed a master equation using high-level theoretical calculations (CCSD(T)-F12a/cc-pVTZ//ωB97X-D/6-311++G(d,p)).

Main Results:

  • Discovered three new reaction pathways, including a lower-energy route connecting benzyl with vinylcyclopentadienyl.
  • Identified a benzyl decomposition mechanism leading to fulvenallene + H.
  • Obtained rate coefficients that show excellent agreement with experimental measurements.
  • Simulated concentration profiles and calculated branching fractions for key intermediates.

Conclusions:

  • The KinBot code effectively maps complex potential energy surfaces for combustion chemistry.
  • The identified pathways and calculated rate coefficients significantly advance the understanding of soot inception.
  • This work provides a validated chemical model for simulating combustion environments and predicting soot formation.