相关论文: Reactive Molecular Dynamics Simulation of a Buckyb…

Molecular vibrations and their dynamics are of outstanding importance for electronic and thermal transport in nanoscale devices as well as for molecular catalysis. The vibrational dynamics of <100 molecules are studied through three-colour…

Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…

Cobalt carbide nanoparticles were processed using polyol reduction chemistry that offers high product yields in a cost effective single-step process. Particles are shown to be acicular in morphology and typically assembled as clusters with…

Details of the explosion mechanism of core-collapse supernovae (CCSNe) are not yet fully understood. There is an increasing number of numerical examples by ab-initio core-collapse simulations leading to an explosion. Most, if not all, of…

Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…

This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…

We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…

Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene…

In this paper, we consider the diffusive molecular communication channel between a transmitter nano-machine and a receiver nano-machine in a fluid environment. The information molecules released by the transmitter nano-machine into the…

An effective nucleon-nucleon interaction calculated in nuclear matter from the Bonn potential has been parametrized in terms of a local density- and energy-dependent two-body interaction. This allows to calculate the real part of the…

In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Due to its…

We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…

Even a single excess electron or ion migrating on the surface of sensitive explosives can catalyze their gradual exothermic decomposition. Mechanisms underlying such a charge-induced gradual thermal decomposition of highly sensitive…

Pre-solar meteoritic nanodiamond grains carry an array of isotopically distinct noble gas components and provide information on the history of nucleosynthesis, galactic mixing and the formation of the Solar system. In this paper, we develop…

The discovery of the C60 fullerene opened new horizons to design carbon nanostructures with targeted electronic structure as well as transport and optical properties. For example, endohedral 12C60 molecules were proposed as candidates for…

We report first ns-resolved absorption measurements of the ro-vibrational excitation of CO$_2$. The high temporal resolution of 8 ns is made possible by a fast detector (rise-time 5 ns), sensitive in the mid-infrared region. The resolution…

The signal of isospin-asymmetric phase transition in the evolution of the chemical potential was observed for hot quasi-projectiles produced in the reactions 40,48Ca + 27Al confirming an analogous observation in the lighter system 28Si +…

Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC)…

Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…