Molecular dynamics and kinetic study of carbon coagulation in the release wave of detonation products

2012 ◽  
Vol 136 (8) ◽  
pp. 084506 ◽  
Author(s):  
Guillaume Chevrot ◽  
Arnaud Sollier ◽  
Nicolas Pineau
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study ◽  
Detonation Products ◽  
Release Wave

Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

ACS Catalysis ◽  
2013 ◽  
Vol 3 (11) ◽  
pp. 2556-2567 ◽  
Author(s):  
Samuel L. C. Moors ◽  
Kristof De Wispelaere ◽  
Jeroen Van der Mynsbrugge ◽  
Michel Waroquier ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study

A Kinetic Formulation of Reacting Molecular Dynamics

2016 ◽  
Author(s):  
Joseph L. Bass ◽  
Eric P. Fahrenthold
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Process Simulation ◽  
Chemical Processes ◽  
Detonation Products ◽  
Kinetic Formulation ◽  
Hamiltonian Methods ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Ab Initio Models

Macroscale, mesoscale, and ab initio models of reacting shock physics are based, in their most general forms, on rate law descriptions of the chemical processes of interest. Reacting molecular dynamics simulations, by contrast, typically employ potential functions to model chemical reactions. An alternative reacting molecular dynamics formulation, employing nonholonomic Hamiltonian methods, models bonding-debonding as a kinetic process. Simulation results using this method are compared with experiment, for energy release and detonation products in HMX. The molecular dynamics simulations may be used to develop a macroscale, adiabatic model of the detonation chemistry.

Kinetic Study and Molecular Dynamics Dimulation of Two Novel Mannose Isomerases

2021 ◽  
Author(s):  
Qiuming Chen ◽  
Yanchang Wu ◽  
Zhaolin Huang ◽  
Wenli Zhang
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study ◽  
Nutritional Supplement ◽  
Physiological Functions

D-Mannose can be used as a nutritional supplement due to its physiological functions. It can be directly converted from abundant D-fructose using mannose isomerase (MIase) as a biocatalyst. In this...

Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations

2021 ◽  
pp. 2150106
Author(s):  
Linlin Song ◽  
Xiangyu Huo ◽  
Li Zhang ◽  
Yujuan Xie ◽  
Mingli Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Detonation Products ◽  
General Applicability ◽  
Fast Estimation ◽  
Equation Of States ◽  
Main Components ◽  
Dynamics Simulations ◽  
Cyclotetramethylene Tetranitramine

The equation of states (EOS) that correlates the pressure, volume and temperature (PVT) of detonation products is indispensable in the numerical modeling of blasting performances of energetic materials. Based on extensive molecular dynamics simulations on the mixtures of CO2, H2O, N2, CO and H2, which are the main components of detonation products of cyclotetramethylene tetranitramine (HMX), the relation of pressure with density, temperature and composition is derived in the range of 1.4–2.2 g/cm3 for density, 3000–4400 K for temperature and 8–40 GPa for pressure. The proposed EOS exhibits good general applicability under the studied conditions and reasonable agreement with the experimentally established Becker–Kistiakowsky–Wilson (BKW) equation. Although several approximations are applied in the computations and some deviations remains, it suggests an effective and feasible approach to establish the EOS for detonation products of energetic materials by means of molecular modeling.

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

2020 ◽  
Vol 22 (41) ◽  
pp. 23657-23664
Author(s):  
Yang Liu ◽  
Hongwei Song ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Kinetic Study ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Title Reaction ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

The kinetics of the title reaction is studied by running the ring polymer molecular dynamics and quantum dynamics on an accurate potential energy surface.

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