REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS

2013 ◽  
Vol 12 (2) ◽  
pp. 95-118 ◽  
Author(s):  
Adri van Duin ◽  
Osvalds Verners ◽  
Yun-Kyung Shin
Keyword(s):  
Force Fields ◽  
High Energy ◽  
Reactive Force ◽  
Energy Materials ◽  
High Energy Materials ◽  
Reactive Force Fields

scholarly journals Neural network reactive force field for C, H, N, and O systems

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Pilsun Yoo ◽  
Michael Sakano ◽  
Saaketh Desai ◽  
Md Mahbubul Islam ◽  
Peilin Liao ◽  
...  
Keyword(s):  
Neural Network ◽  
Force Field ◽  
Density Functional ◽  
Force Fields ◽  
High Energy ◽  
Reactive Force ◽  
Dispersion Interactions ◽  
Reactive Force Field ◽  
Wide Range ◽  
Reactive Force Fields

AbstractReactive force fields have enabled an atomic level description of a wide range of phenomena, from chemistry at extreme conditions to the operation of electrochemical devices and catalysis. While significant insight and semi-quantitative understanding have been drawn from such work, the accuracy of reactive force fields limits quantitative predictions. We developed a neural network reactive force field (NNRF) for CHNO systems to describe the decomposition and reaction of the high-energy nitramine 1,3,5-trinitroperhydro-1,3,5-triazine (RDX). NNRF was trained using energies and forces of a total of 3100 molecules (11,941 geometries) and 15 condensed matter systems (32,973 geometries) obtained from density functional theory calculations with semi-empirical corrections to dispersion interactions. The training set is generated via a semi-automated iterative procedure that enables refinement of the NNRF until a desired accuracy is attained. The root mean square (RMS) error of NNRF on a testing set of configurations describing the reaction of RDX is one order of magnitude lower than current state of the art potentials.

EFFECT OF BORON ON THE COMBUSTION CHARACTERISTICS OF METALLIZED HIGH-ENERGY MATERIALS

2020 ◽  
Author(s):  
A. Korotkikh ◽  
◽  
I. Sorokin ◽  
◽  
Keyword(s):  
Specific Impulse ◽  
Equilibrium Composition ◽  
Combustion Products ◽  
High Energy ◽  
Combustion Characteristics ◽  
Solid Propellants ◽  
Energy Materials ◽  
High Energy Materials ◽  
Condensed Combustion Products ◽  
Active Fuel Binder

The paper presents the results of thermodynamic calculations of the effect of pure boron additives on combustion characteristics of high-energy materials (HEM) based on ammonium perchlorate, ammonium nitrate, active fuel-binder, and powders of aluminum Al, titanium Ti, magnesium Mg, and boron B. The combustion parameters and the equilibrium composition of condensed combustion products (CCPs) of HEM model compositions were obtained with thermodynamic calculation program “Terra.” The compositions of solid propellants with different ratios of metals (Al/B, Ti/B, Mg/B, and Al/Mg/B) were considered. The combustion temperature Tad in a combustion chamber, the vacuum specific impulse J at the nozzle exit, and the mass fraction ma of the CCPs for HEMs were determined.

THERMAL BEHAVIOR AND IGNITION OF HIGH-ENERGY MATERIALS CONTAINING B, ALB2, AND TIB2

2020 ◽  
Author(s):  
A. G. Korotkikh ◽  
◽  
V. A. Arkhipov ◽  
I. V. Sorokin ◽  
E. A. Selikhova ◽  
...  
Keyword(s):  
Heat Flux ◽  
Thermal Behavior ◽  
Flux Density ◽  
Ignition Delay ◽  
Delay Time ◽  
Heat Flux Density ◽  
Ignition Delay Time ◽  
High Energy ◽  
Energy Materials ◽  
High Energy Materials

The paper presents the results of ignition and thermal behavior for samples of high-energy materials (HEM) based on ammonium perchlorate (AP) and ammonium nitrate (AN), active binder and powders of Al, B, AlB2, and TiB2. A CO2 laser with a heat flux density range of 90-200 W/cm2 was used for studies of ignition. The activation energy and characteristics of ignition for the HEM samples were determined. Also, the ignition delay time and the surface temperature of the reaction layer during the heating and ignition for the HEM samples were determined. It was found that the complete replacement of micron-sized aluminum powder by amorphous boron in a HEM sample leads to a considerable decrease in the ignition delay time by a factor of 2.2-2.8 at the same heat flux density due to high chemical activity and the difference in the oxidation mechanisms of boron particles. The use of aluminum diboride in a HEM sample allows one to reduce the ignition delay time of a HEM sample by a factor of 1.7-2.2. The quasi-stationary ignition temperature is the same for the AlB2-based and AlB12-based HEM samples.

N-Oxides light up energetic performances: synthesis and characterization of dinitraminobisfuroxans and their salts

2016 ◽  
Vol 4 (23) ◽  
pp. 8969-8973 ◽  
Author(s):  
Chunlin He ◽  
Yongxing Tang ◽  
Lauren A. Mitchell ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
High Energy ◽  
Synthesis And Characterization ◽  
Energy Materials ◽  
High Energy Materials

Dinitraminobisfuroxans and their salts were synthesized; their detonation performances were improved with the presence of the N-oxide functionality making them competitive high energy materials.

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