Size-dependent shock response mechanisms in nanogranular RDX: a reactive molecular dynamics study.

Understanding the shock initiation mechanisms of explosives is pivotal for advancing physicochemical theories and enhancing experimental methodologies. This study delves into the size-dependent shock responses of nanogranular hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) through nonequilibrium reactive molecular dynamics simulations. Utilizing the ReaxFF-lg force field, we examine the influence of the particle size on the decomposition dynamics of RDX under varying shock velocities.

Influence of the non-equal aligned nozzles for fuel injection inside the supersonic combustion chamber.

The importance of fuel mixing for the progress of the scramjet engine is indisputable. The present article shows the importance of the non-equal multi-injector system for effective fuel distribution and flame holding inside the combustion segment of a scramjet engine. The supersonic air and fuel jet flow in the non-equal nozzle arrangement is simulated via computational fluid dynamic technique.

ReaxFF-MPNN machine learning potential: a combination of reactive force field and message passing neural networks.

Reactive force field (ReaxFF) is a powerful computational tool for exploring material properties. In this work, we proposed an enhanced reactive force field model, which uses message passing neural networks (MPNN) to compute the bond order and bond energies. MPNN are a variation of graph neural networks (GNN), which are derived from graph theory.

Applying machine learning to balance performance and stability of high energy density materials.

The long-standing performance-stability contradiction issue of high energy density materials (HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was employed to handle 28 feature descriptors and 5 properties of detonation and stability of 153 HEDMs, wherein all 21,648 data used were obtained through high-throughput crystal-level quantum mechanics calculations on supercomputers. Among five models, namely, extreme gradient boosting regression tree (XGBoost), adaptive boosting, random forest, multi-layer perceptron, and kernel ridge regression, were respectively trained and evaluated by stratified sampling and 5-fold cross-validation method.

Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB).

The orientation dependence of shock sensitivity in high explosive crystals was explored in this study. As a widely used wood explosive, 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB) is insensitive to thermal ignition and mechanical impact. Its typical anisotropic crystal structure suggests anisotropic shock sensitivity.

Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation.

Carbon rich clusters are usually found after the detonation of explosives, which greatly hinder their further decomposition into small molecules. A comparison study of thermal decomposition and clusters formation between 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and benzotrifuroxan (BTF) crystals was conducted to uncover the mechanisms behind their distinct differences in sensitivity and reaction violence, which has not been investigated in detail. The simulations of heating at 3500 K, then expansion and cooling were conducted through reactive molecular dynamics using the ReaxFF-lg force field.

Litchi-like Core-Shell HMX@HPW@PDA Microparticles for Polymer-Bonded Energetic Composites with Low Sensitivity and High Mechanical Properties.

The reduction of interfacial interaction and the deterioration of mechanical properties by the introduction of the paraffin wax is a long-standing problem. To address it, a novel litchi-like core-shell 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)@paraffin wax@polydopamine (PDA) structure was constructed with a new high melting point paraffin wax (HPW, 101.9 °C) as the inner shell and the bioinspired strong adhesive PDA as the exterior shell.

The solid phase thermal decomposition and nanocrystal effect of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) via ReaxFF large-scale molecular dynamics simulation.

The solid phase thermal decomposition and nanocrystal effect are extremely important to understand the ignition, combustion, reaction growth and buildup to detonation under shock wave action. To explore the basic mechanism at the atomic level and understand the interaction among nanocrystal lattices, molecules, and intermediates during the solid phase decomposition, ReaxFF large-scale molecular dynamics simulation at 1000-3000 K was demonstrated on the solid phase of nanocrystalline RDX with a size in the range of 5-12 nm. Based on the analysis of the RDX decay and chemical species, we found that the whole decomposition process can be divided into the solid-affected stage and the following less-condensed phase stage.

Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas.

In this work, self-assembly mechanism of single-wall carbon nanotube (SWCNT) during the annealing process of hot gaseous carbon is presented using reactive force field (ReaxFF)-based reactive molecular simulations. A series of simulations were performed on the evolution of reactive carbon gas. The simulation results show that the reactive carbon gas can be assembled into regular SWCNT without a catalyst.

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study.

We carried out reactive molecular dynamics simulations by ReaxFF to study the initial events of an insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) against various thermal stimuli including constant-temperature heating, programmed heating, and adiabatic heating to simulate TATB suffering from accidental heating in reality. Cluster evolution at the early stage of the thermal decomposition of condensed TATB was the main focus as cluster formation primarily occurs when TATB is heated. The results show that cluster formation is the balance of the competition of intermolecular collision and molecular decomposition of TATB, that is, an appropriate temperature and certain duration are required for cluster formation and preservation.

Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations.

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We used molecular dynamic simulations with an improved reactive force field, ReaxFF_lg, to carry out a comparative study of cluster evolution during the early stages of heating for three representative explosives: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), β-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and pentaerythritol tetranitrate (PETN).

Self-enhanced catalytic activities of functionalized graphene sheets in the combustion of nitromethane: molecular dynamic simulations by molecular reactive force field.

Functionalized graphene sheet (FGS) is a promising additive that enhances fuel/propellant combustion, and the determination of its mechanism has attracted much interest. In the present study, a series of molecular dynamic simulations based on a reactive force field (ReaxFF) are performed to explore the catalytic activity (CA) of FGS in the thermal decay of nitromethane (NM, CH3NO2). FGSs and pristine graphene sheets (GSs) are oxidized in hot NM liquid to increase their functionalities and subsequently show self-enhanced CAs during the decay.

Are amino groups advantageous to insensitive high explosives (IHEs)?

There is usually a contradiction between increasing energy densities and reducing sensitivities of explosives. The explosives with both high energy densities and low sensitivities, or the so-called insensitive high explosives (IHEs), are desirable in most cases. It seems from applied explosives that amino groups are advantageous to IHE but the amount of amino groups contained IHEs is very limited.