Related papers: Exploding Nitromethane in silico, in real time
An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
Two-dimensional, meso-resolved numerical simulations are performed to investigate the complete shock-to-detonation transition (SDT) process in a mixture of liquid nitromethane (NM) and air-filled, circular cavities. The shock-induced…
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of high density of energetic covalent bonds. The…
Utilization of liquid fuels is crucial to enabling commercialization of rotating detonation engines in the near future. In this study, Eulerian-Lagrangian simulations are conducted for rotating detonative combustion with dilute n-heptane…
The excitation of nitromethane CH$_3$NO$_2$, which is an important propellant and prototypic molecule for large class of explosives, has been investigated by electron impact and subsequent emission of photons in the UV-VIS spectral region…
This report provides a critical review on "Metal-Catalyzed Reduction of N-Nitrosodimethylamine with Hydrogen in Water", by Davie et al. N-nitrosodimethlamine (NDMA) is a contaminant in drinking and ground water which is difficult to remove…
We study effect of cavity collapse in non-ideal explosives as a means of controlling their sensitivity. The main aim is to understand the origin of localised temperature peaks (hot spots) that play a leading order role at early ignition…
The resurgence of interest in nuclear power around the world highlights the importance of effective methods to safeguard against nuclear proliferation. Many powerful safeguarding techniques have been developed and are currently employed,…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
In this article we describe a novel method for the detection of explosives and other hazardous substances in the marine environment using neutron activation. Unlike the other considered methods based on this technique we propose to use…
Amidst the growing importance of hydrogen in a sustainable future, it is crucial to develop coatings that can protect hydrogen-sensitive system components in reactive hydrogen environments. However, the prediction of the chemical stability…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
Organic liquid scintillators are used in many neutrino physics experiments of the past and present. In particular for low energy neutrinos when realtime and energy information are required, liquid scintillators have several advantages…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
The partial oxidation of methane was investigated using a self-stirred reactor under a wide range of operating conditions. The recation mechanism was determined by comparing ecperimental results with the results of simulations made using…
Molecular nitrogen is the most commonly assumed background gas that supports habitability on rocky planets. Despite its chemical inertness, nitrogen molecule is broken by lightning, hot volcanic vents, and bolide impacts, and can be…
Five recently developed chemical kinetics mechanisms for ammonia oxidation are analysed and compared, in the context of homogeneous adiabatic autoignition. The analysis focuses on the ignition delay and is based on the explosive mode that…