Related papers: Experimental and modeling study of the autoignitio…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC)…
Distributed combustion, often associated with the low-oxygen condition, offers ultra-low NOX emission. However, it was recently achieved without combustion air dilution or internal flue gas recirculation, using a distinct approach called…
We show that converging spherical and cylindrical shock waves may ignite a detonation wave in a combustible medium, provided the radius at which the shocks become strong exceeds a critical radius, R_c. An approximate analytic expression for…
A minimal model for curved detonations is studied, illustrating the role of the reaction rate on the detonation speed and its propagation limits. The model is based on a simple extension of the minimal Fickett toy model for detonations…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
In this paper we consider ignition-temperature, first-order reaction model of thermo-diffusive combustion that describes dynamics of thick flames arising in a theory of combustion of hydrogen-oxygen and ethylene-oxygen mixtures. These…
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
The problem of detonation attenuation in stoichiometric methane-oxygen and its re-establishment following its interaction with obstacles was investigated using high resolution numerical simulation. The main focus was on the role of the…
Biofuels have shown to be a reliable source of energy and a replication of fossil fuels. A well-known branch of biofuels is oxygenated ones derived from lignin compounds. Although a wide range of studies was done on oxygenated fuels,…
In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pressures of about 35 GPa forming a mixture of nitrogen…
We show experimentally and numerically that when a weak shock interacts with a finger flame in a narrow channel, an extremely efficient mechanism for deflagration to detonation transition occurs. This is demonstrated in a 19-mm-thick…
PDF model calculations have been performed of the Cabra lifted hydrogen flame in a vitiated co-flow. Particle trajectories are extracted from the Lagrangian particle method used to solve the modeled PDF equation. The particle trajectories…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
Premixed flames propagating within small channels show complex combustion phenomena that differ from flame propagation at conventional scales. Available experimental and numerical studies have documented stationary/non-stationary and/or…
The detonation behaviors during thermonuclear burning indicate a state of robust hot spot burning and are widely present in astronomical phenomena, such as supernovae. In this work, we propose an analytical model including alpha-particle…
Few-layer graphene (FLG) is grown on copper and nickel substrates at high rates using a novel flame synthesis method in open-atmosphere environments. Transmittance and resistance properties of the transferred films are similar to those…
The mechanisms of direct detonation initiation (DDI) in methane/air mixtures containing coal particles are investigated through simulations conducted using the Eulerian-Lagrangian method in a two-dimensional configuration. Methane-air…
Theory and computations have established that thermodynamic gradients created by hot spots in reactive gas mixtures can lead to spontaneous detonation initiation. However, the current laminar theory of the temperature-gradient mechanism for…