Related papers: Exploding Nitromethane in silico, in real time
To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane ($\mathrm{H_3BNH_3}$) has attracted great interest as a promising candidate but the reaction path that leads…
The physicochemical mechanisms underlying the pyrolysis of n-hexane in a high temperature Ar-H2 environment were investigated for plasma pyrolysis process. An optimal chemical kinetics model was developed using the Reaction Mechanism…
This paper presents a modeling study of the oxidation of cyclohexane from low to intermediate temperature (650-1050 K), including the negative temperature coefficient (NTC) zone. A detailed kinetic mechanism has been developed using…
We propose a model based on quantum molecular dynamics (QMD) incorporated with statistical decay model (SDM) to describe various nuclear reactions in an unified way. In this first part of the work, the basic ingredients of the model are…
Thrombotic vascular diseases contribute to significant global mortality, yet current therapeutic strategies face persistent challenges including bleeding risks, suboptimal efficiency, and procedural complexity. Here, we report a…
From the steam engine to current nano-devices, the design of efficient thermal machines has been instrumental in modern societies. In its essence a thermal engine can be thought as a working substance, in contact with two or more baths,…
Core-collapse supernova explosions are driven by a central engine that converts a small fraction of the gravitational binding energy released during core collapse to outgoing kinetic energy. The suspected mode for this energy conversion is…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Aims. This work presents a new hydrodynamical algorithm to study astrophysical detonations. A prime motivation of this development is the description of a carbon detonation in conditions relevant to superbursts, which are thought to result…
In this paper, we propose a numerical regularized moment method to solve the Boltzmann equation with ES-BGK collision term to simulate polyatomic gas flows. This method is an extension to the polyatomic case of the method proposed in [9],…
A constant increase in the need of clean energy demands more innovation from the research community. Active and stable materials that can make use of the solar radiation to promote different reactions are the cornerstone of emerging…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Supernovae are among the most magnificent events in the observable universe. They produce many of the chemical elements necessary for life to exist and their remnants---neutron stars and black holes---are interesting astrophysical objects…
The current picture of the collapse and explosion of massive stars and the formation of neutron stars is reviewed. According to the favored scenario, however by no means proven and undisputed, neutrinos deposit the energy of the explosion…
Swimming droplets are a class of active particles whose motility changes as a function of time due to shrinkage and self-avoidance of their trail. Here we combine experiments and theory to show that our non-Markovian droplet (NMD) model,…
The chemistry of planetary atmospheres containing molecular nitrogen as a major atmospheric component is strongly influenced by the reactions of atomic nitrogen. Although nitrogen atoms in their ground electronic state N(4S) are mostly…
In this paper we present Monte Carlo N-Particle (MCNP) simulations of the system for underwater threat detection using neutron activation analysis developed in the SABAT project. The simulated system is based on a D-T neutron generator…
A route to break molecular nitrogen (N2) under mild conditions is demonstrated by N2 gas cracking on, and incorporation into, lanthanide films. Successful growth of lanthanide nitride thin films, made by evaporation of lanthanides in a…