相关论文: Predicting the chemical stability of monatomic cha…
The molecular dynamics and Monte Carlo studies of the thermal stability of C20, C36, and C60 fullerenes and the methane molecule are reported. It has been shown that the heat transfer between the atomic cluster and the external heat…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…
In the process of molecular dynamics simulation studies of gold nanowires an interesting structure is discovered. This is a finite double-wall nanowire with a large empty core similar to single-wall and double-wall carbon nanotubes. The…
We have measured the trapping lifetime of magnetically trapped atoms in a cryogenic atom-chip experiment. An ultracold atomic cloud is kept at a fixed distance from a thin gold layer deposited on top of a superconducting trapping wire. The…
We consider a quantum system consisting of a regular chain of elementary subsystems with nearest neighbor interactions and assume that the total system is in a canonical state with temperature $T$. We analyze under what condition the state…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Chemisorption is one of the active research areas in carbon materials. The occurrence of the monoatomic carbon chain can be made by surrounding the double walled carbon nanotube and meanwhile worldwide efforts have been made to create the…
We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation and non-equilibrium versus equilibrium metal cooling…
It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…
Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms are involved: carbons and hydrogens. Its…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
Nanothermodynamics provides the theoretical foundation for understanding stable distributions of statistically independent subsystems inside larger systems. In this review it is emphasized that adapting ideas from nanothermodynamics to…
The thermal stability in nanostructured magnetic systems is an important issue for applications in information storage. From a theoretical and simulation perspective, an accurate prediction of thermally-activated transitions is a…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it…
Microcanonical statistics can be well applied to non-extensive systems like nuclei, atomic clusters and systems at phase transitions of first order with inhomogeneous configurations like phase separation. No thermodynamic limit has to be…
Methane is considered being a good choice as a propellant for future reusable launch systems. However, the heat transfer prediction for supercritical methane flowing in cooling channels of a regeneratively cooled combustion chamber is…