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The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
The aim of this work is to study heat pump cycles, using CO 2 based mixtures as working fluids. Since adding other chemicals to CO 2 moves the critical point and generally equilibrium lines, it is expected that lower operating pressures as…
A novel method for analyzing counterflow diffusion flames, inspired by Zurada's sensitivity approach for neural networks, is proposed to identify critical species influencing the heat release rate in combustion. By further analyzing…
We address the problem of shock induced ignition and transition to detonation in a reactive medium in the presence of mechanically induced fluctuations by a moving oscillating piston. For the inert problem prior to ignition, we provide a…
In "arXiv:2312.13429" Lackner et al. use standard methods to decide if it is possible to ignite mixed fuels. They correctly identify that the increased radiation losses make ignition significantly more challenging than for pure DT fuels,…
Pressure significantly modifies the microscopic interactions in condense phase, leading to new patterns of bonding and unconventional chemistry. Both argon and xenon possess closed-shell electronic structures, which renders them chemically…
The one-dimensional (1D) problem on bilatiral irradiation by proton beams of the plane layer of condensed DT mixture with length $2H$ and density $\rho_0 \leqslant 100\rho_s$, where $\rho_s$ is the fuel solid-state density at atmospheric…
Dehydrogenation of alkanes is of increasing importance in fulfilling global demand for olefins and offers a potential source of carbon-neutral hydrogen as a co-product. Currently commercial dehydrogenation processes occur at…
The effects of initial pressure and temperature on the laminar burning speed of n-hexane-air mixtures were investigated experimentally and numerically. The spherically expanding flame technique with a nonlinear extrapolation procedure was…
Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…
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…
Cyclopentadiene (CPD) is an important intermediate in the combustion of fuel and the formation of aromatics. In the present study, the kinetics and thermodynamic properties for hydrogen abstraction and addition with CPD, and the related…
We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…
The problem of deflagration-to-detonation transition in an unconfined environment is revisited. With a freely expanding self-accelerating hydrogen-oxygen flame as an example, it is shown that deflagration-to-detonation transition is indeed…
New calculations for rotational excitation of cyanoacetylene by collisions with hydrogen molecules are performed to include the lowest 38 rotational levels of HC3N and kinetic temperatures to 300 K. Calculations are based on the interaction…
Xenon scintillation has been widely used in rare event detection experiments such as neutrinoless double beta decay, double electron captures and dark matter searches. Nonetheless, experimental values for primary scintillation yield in…
Combustion of hydrogen can help in reducing carbon-based emissions but it also poses unique challenges related to the high flame speed and Lewis number effects of the hydrogen flame. When operated with conventional burners, a hydrogen flame…
We report on results obtained with the NEXT-DEMO prototype of the NEXT-100 high-pressure xenon gas time projection chamber (TPC), exposed to an alpha decay calibration source. Compared to our previous measurements with alpha particles, an…