相关论文: Exploding Nitromethane in silico, in real time
The prediction of auto-ignition delay times in HCCI engines has risen interest on detailed chemical models. This paper described a validated kinetic mechanism for the oxidation of a model Diesel fuel (n-decane and α-methylnaphthalene).…
The conventional ways of processing natural gas into more efficient and economical fuels usually either have low conversion rate or low energy efficiency. In this work, a new approach of methane liquefaction is proposed. Instead of direct…
Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…
Liquid ammonia is a promising carbon-free energy carrier, but its high volatility and low reactivity lead to detonation dynamics that differ significantly from those of liquid hydrocarbons. Using Eulerian-Lagrangian simulations, we revealed…
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature…
Many experiments in particle physics, in particular in the field of neutrino searches, rely on organic liquid scintillators as target and detection material. The size of these detectors was continously growing in the last decades, up to the…
Chemical processes in closed systems are poorly controllable since they always relax to equilibrium. Living systems avoid this fate and give rise to a much richer diversity of phenomena by operating under nonequilibrium conditions. Recent…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…
We show that a minimum-mass neutron star undergoes delayed explosion after mass removal from its surface. We couple the Newtonian hydrodynamics to a nuclear reaction network of $\sim4500$ isotopes to study the nucleosynthesis and neutrino…
Pipelines tubes are part of vital mechanical systems largely used in petrochemical industries. They serve to transport natural gases or liquids. They are cylindrical tubes and are submitted to the risks of corrosion due to high PH…
The study on deflagration-to-detonation transition (DDT) is very important because this mechanism has relevance to safety issues in industries, where combustible premixed gases are in general use. However, the quantitative prediction of DDT…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
Violent nuclear collisions are open systems which require a non-equilibrium description when the process should be followed from the first instants. The heated system produced in the collision, can no more be treated within an…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
Supernova theory, numerical and analytic, has made remarkable progress in the past decade. This progress was made possible by more sophisticated simulation tools, especially for neutrino transport, improved microphysics, and deeper insights…
Among the different dynamical processes that take place in polymers, methyl group rotation is perhaps the simplest one, since all the relevant interactions on the methyl group can be condensed in an effective mean-field one-dimensional…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
We construct a new reduced nuclear reaction network able to reproduce the energy production due to the photo-disintegration of heavy elements such as Ru, which are believed to occur during superbursts in mixed H/He accreting systems. We use…