Related Experiment Video
Updated: Aug 20, 2025

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
Published on: November 29, 2013
Molecular dynamic insight into octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and the nano-HMX decomposition
Mingming Zhou1, Genwang Wei2, Yao Zhang1
1College of Chemistry and Environmental Engineering, Yangtze University Jingzhou Hubei 434023 PR China xiangdong@yangtzeu.edu.cn.
Abstract:
Herein, we demonstrate the use of large-scale reactive molecular dynamics simulations to identify the influence of nanostructures, size effects, and temperature for the decomposition processes of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The bulk-phase and six types of HMX nanoparticle (30-70 Å) systems were investigated at two high temperatures (2000 K and 3000 K). The evolution of the potential energy (PE) and total number of molecules (TM) of HMX crystals and their six nanoparticle systems were analyzed and addressed, and it was revealed that the nanostructure has a great accelerative effect on the thermal decomposition of HMX. The temperature distribution, initial decomposition process, and main intermediate and gas products were traced, and showed that the initial decomposition of HMX nanoparticles is triggered by the dissociation of the N-NO2 bond. With the increase in temperature, the total amount of gas molecules in HMX nanoparticles rapidly increases, which shows that the high temperature can accelerate the decomposition rate for HMX nanoparticles.
More Related Videos
11:32A Hydrogen-Deuterium Exchange Mass Spectrometry HDX-MS Platform for Investigating Peptide Biosynthetic Enzymes
Published on: May 4, 2020
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
2D NMR: Overview of Heteronuclear Correlation Techniques
Electrophilic Addition of HX to 1,3-Butadiene: Thermodynamic vs Kinetic Control
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
High-Resolution Mass Spectrometry (HRMS)
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution