FIRST-PRINCIPLES INVESTIGATION OF REACTIVE MOLECULAR DYNAMICS IN DETONATING RDX AND TATB

2009 ◽  
Author(s):  
I. I. Oleynik ◽  
A. C. Landerville ◽  
C. T. White ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Reactive Molecular Dynamics

scholarly journals Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

2015 ◽  
Vol 119 (4) ◽  
pp. 1535-1545 ◽  
Author(s):  
Mitchell T. Ong ◽  
Osvalds Verners ◽  
Erik W. Draeger ◽  
Adri C. T. van Duin ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Lithium Ion ◽  
Ion Solvation ◽  
Organic Electrolytes ◽  
Reactive Molecular Dynamics ◽  
And Diffusion

scholarly journals Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

2016 ◽  
Vol 18 (3) ◽  
pp. 2015-2022 ◽  
Author(s):  
Dezhou Guo ◽  
Sergey V. Zybin ◽  
Qi An ◽  
William A. Goddard III ◽  
Fenglei Huang
Keyword(s):  
Molecular Dynamics ◽  
Detonation Wave ◽  
First Principles ◽  
Synthesis And Characterization ◽  
First Principle ◽  
New Materials ◽  
Dynamic Simulations ◽  
Reactive Molecular Dynamics ◽  
Measure Of Performance

This Rx2CJ first principle based protocol for predicting the CJ state provides the matching point between atomistic reaction dynamic simulations and the macroscopic properties of detonation, and can be used as a measure of performance for in silico synthesis and characterization of new materials.

scholarly journals Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(ii) acetylacetonate: a combined first-principles and reactive molecular dynamics study

2015 ◽  
Vol 17 (40) ◽  
pp. 26892-26902 ◽  
Author(s):  
Xiao Hu ◽  
Jörg Schuster ◽  
Stefan E. Schulz ◽  
Thomas Gessner
Keyword(s):  
Molecular Dynamics ◽  
Atomic Layer Deposition ◽  
Surface Chemistry ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Copper Metal ◽  
Reactive Molecular Dynamics ◽  
Layer Deposition ◽  
Dynamics Simulations

Atomistic mechanisms for the atomic layer deposition using the Cu(acac)2 (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations.

FIRST-PRINCIPLES REACTIVE MOLECULAR DYNAMICS OF CHEMISTRY IN DETONATING ENERGETIC MATERIALS

2008 ◽  
Author(s):  
A. Landerville ◽  
I. I. Oleynik ◽  
M. A. Kozhushner ◽  
C. T. White ◽  
Mark Elert ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Energetic Materials ◽  
Reactive Molecular Dynamics

scholarly journals The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

2015 ◽  
Vol 3 (10) ◽  
pp. 5409-5419 ◽  
Author(s):  
Dezhou Guo ◽  
Qi An ◽  
Sergey V. Zybin ◽  
William A. Goddard III ◽  
Fenglei Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
First Principles ◽  
Physical Mixture ◽  
Reactive Molecular Dynamics

TNT/CL-20 cocrystal is less sensitive than CL-20 crystal and the physical mixture of TNT/CL-20 and more sensitive than TNT crystal.

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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