Related papers: Experimental and modeling study of the autoignitio…
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…
The morphology of flame fronts propagating in reactive systems comprised of randomly positioned, point-like sources is studied. The solution of the temperature field and the initiation of new sources is implemented using the superposition…
This work presents a numerical study of a diffusion flame in a reacting, two-dimensional, turbulent, viscous, multi-component, compressible mixing layer subject to a large favorable streamwise pressure gradient. The boundary-layer equations…
We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the…
Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…
The role of viscous stress in heating of the fuel mixture in deflagration-to-detonation transition in tubes is studied both analytically and numerically. The analytical theory is developed in the limit of low Mach number; it determines…
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…
In this work, we have studied the phonon properties of multi-layered graphene with the use of Molecular Dynamics (MD) simulations and the k-space Autocorrelation Sequence (k-VACS) method. We calculate the phonon dispersion curves, densities…
Atomic oxygen in its first excited singlet state, O(1 D), is an important species in the photochemistry of several planetary atmospheres and has been predicted to be a potentially important reactive species on interstellar ices. Here, we…
A 2-D Riemann problem is designed to study the development and dynamics of the slow shocks that are thought to form at the boundaries of reconnection exhausts. Simulations are carried out for varying ratios of normal magnetic field to the…
A systematic investigation on the effects of roaming radical reactions on global combustion properties for transportation fuels is presented. New software was developed that can automatically discover all the possible roaming pathways…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
An interface-resolved simulation of the combustion of a fuel droplet suspended in normal gravity is presented in this work, followed by an extensive analysis on the physical aspects involved. The modeling is based on DropletSMOKE++, a…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
We consider a one-dimensional (1D) autoignitive reaction wave in reactive flow system comprising unburned premixed gas entering from the inlet boundary and burned gas exiting from the outlet boundary. In such a 1D system at given initial…
This paper investigates the initiation of a deflagration in a premixed boundary-layer stream by continuous heat deposition from a line energy source placed perpendicular to the flow on the wall surface, a planar flow configuration relevant…
The interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems e.g. NOFBX, key combustion intermediates in…
Graphene has a high intrinsic thermal conductivity and a high electron mobility. The thermal conductivity of graphene can be significantly reduced when different carbon isotopes are mixed, which can enhance the performance of thermoelectric…
Flames can be formed by burning methane (CH4). When oxygen is scarce, carbon particles nucleate into solid particles called soot. These particles emit photons, making the flame yellow. Later, methane is pre-mixed with air forming a blue…