Related papers: Exploding Nitromethane in silico, in real time
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
We present results of 2D hydrodynamic simulations of stellar core collapse, which confirm that the neutrino-heating mechanism remains viable for the explosion of a wider mass range of supernova progenitors with iron cores. We used an…
Numerous metallurgical and materials science applications depend on quantitative atomic-scale characterizations of environmentally-sensitive materials and their transient states. Studying the effect upon materials subjected to…
To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…
In this article, the fluid dynamics of room temperature liquid metal (RTLM) droplet impacting onto a pool of the same liquid in ambient air was investigated. A series of experiments were conducted in order to disclose the influence of the…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Evaporation is a fundamental physical phenomenon, of which many challenging questions remain unanswered. Enhanced evaporation of liquids in some occasions is of enormous practical significance. Here we report the enhanced evaporation of the…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Growing evidence has indicated that the global composition distribution plays an indisputable role in interpreting observational data. 3D general circulation models (GCMs) with a reliable treatment of chemistry and clouds are particularly…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
The present work investigates the structure of fast supersonic turbulent flames typically observed as precursors to the onset of detonation. These high speed deflagrations are obtained after the interaction of a detonation wave with…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Hydrogen-air deflagrations with venting at the end of obstructed tubes are studied experimentally and numerically. A shockless transition to the so-called chocked regime of the flame propagation is reported. Mixtures with 13% vol. of…
We report the results obtained by cavitating water solutions of iron salts (iron chloride and iron nitrate) with different concentrations at different ultrasound powers. In all cases we detected a neutron radiation well higher than the…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
This paper describes how automatically generated detailed kinetic mechanisms are obtained for the oxidation of alkanes and how these models could lead to a better understanding of autoignition and cool flame risks at elevated conditions.…
Nematic liquid crystals have been known for more than a century, but it was not until the 60s-70s that, with the development of room temperature nematics, they became widely used in applications. Polar nematic phases have been long-time…
In this work we show, that atomic metallic hydrogen (AMH) is formed inside of sintered oxide-nickel electrodes of nickel-cadmium battery over a long period of electrochemical hydrogenation (more than five years). It was established that…
A multiphysics finite volume method (FVM) solver, coupling neutronics and shock physics, is under development at Politecnico di Milano for the analysis of shock imploding fissile materials [1]. The proposed solver can be a useful tool to…