Related Experiment Video
Updated: Jun 28, 2026
10:33
Research and Development of High-performance Explosives
Published on: February 20, 2016
Molecular dynamics simulations of detonation instability
Andrew J Heim1, Niels Grønbech-Jensen, Edward M Kober
1Department of Applied Science, University of California, Davis, California 95616, USA.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|November 13, 2008
Summary
Researchers modified a reactive empirical bond-order potential for molecular dynamics (MD) simulations. The updated model unexpectedly revealed detonation instability, a novel finding for MD simulations, which was then analyzed using established theories.
Area of Science:
- Computational materials science
- Chemical physics
- Materials modeling
Background:
- The reactive empirical bond-order potential is crucial for molecular dynamics (MD) simulations.
- Previous models by Brenner et al. required modifications for conventional behavior.
Purpose of the Study:
- To modify the Brenner potential for more conventional behavior in MD simulations.
- To investigate the emergent properties of the modified potential.
Main Methods:
- Molecular dynamics (MD) simulations.
- Modification of the reactive empirical bond-order potential.
- Analysis of detonation instability using accepted theoretical frameworks.
Main Results:
- The modified potential exhibited detonation instability, a previously unobserved phenomenon in MD.
- The instability was successfully analyzed and explained through established theoretical principles.
Conclusions:
- The modified reactive empirical bond-order potential introduces a new dynamic behavior (detonation instability) in MD simulations.
- This finding provides a basis for further theoretical and computational investigations into detonation phenomena.
Related Concept Videos
03:51Molecular Orbital Theory II
Molecular Orbital Energy Diagrams
02:14Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes
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 petroleum gas (LPG), fuel oil, gasoline, diesel fuel, and...
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 petroleum gas (LPG), fuel oil, gasoline, diesel fuel, and...
01:27Distribution of Molecular Speeds
The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
01:20Mass Spectrometry: Molecular Fragmentation Overview
The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
02:40MO Theory and Covalent Bonding
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...