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In this paper the thermal conductivities of monocrystal carbon, silicon, and germanium nanometer thin film are simulated respectively using non-equilibrium molecular dynamics (NEMD) method and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivities of those nanometer thin films are obviously lower than the corresponding thermal conductivities...
Thermal conductivities of single-wall carbon nanotubes (SWNTs) filled with argon (Ar) with types (10, 10) and (15, 15) respectively, are calculated over a temperature range of 500-1200 K using equilibrium molecular dynamics (EMD) simulation method. The Tersoff potential for C-C bonding interactions and the Lennard-Jones (LJ) potential for Ar-C nonbonding interactions are employed. The effects of filled...
Temperature and size effects on behavior of nano-scale water clusters are investigated by means of molecular dynamics simulations. Hydrogen bond properties and the dipole moment of the water clusters are examined in order to explore the effects of temperature and cluster size on the behaviors of the clusters. The flexible three-centered (F3C) water potential is used to model the inter- and intra-actions...
The bio-heat transfer problem and the thermal ablation in bio-tissue require general solutions for the control of the external heating power. An algorithm based on the molecular dynamics (MD) and the GROMACS protein data bank is developed to solve the bio-heat transfer problem. The value of the thermal conductivity of alanine is calculated from the autocorrelation function of the Green-Kubo formalism...
For better understanding of the essential removal mechanisms of brittle material and stress distribution at high speed and ultrasonic elliptical vibration assisted cutting conditions at the atomic level, the single crystal silicon, expected as a next generation semiconductor material for wide band cap, high-voltage and low-loss power devices, MEMS components and so on, is analyzed by molecular dynamics...
With the development of semiconductor industry, the polishing method has already became the main stream technique in realizing the global flatness. Because of lacking investigation physical essence of polishing, the prediction power and robustness of today's material removal model is poor. In order to understanding micro-mechanism underlying planarization, the author carried out computer simulation...
The WC-Co composite nano-coatings bonded strongly with steel substrate has been made by vacuum fusion sintering (VFS). Diffusion plays a crucial role in VFS processes, of which the atoms diffusion nearby interface is a vital variable which influences the interfacial bond strength. The atoms diffusion during the vacuum fusion sintering (VFS) process was firstly studied by molecular dynamics and by...
The phonon spectra in 7-1 structure of gold nanowire, which is the simplest structure among possible helical multi-shell nanowire, are studied by using molecular dynamics simulations with a tight-binding many-body potential. Our simulation identifies the outer tube (shell) and inner gold-atom row (core strand) vibrational modes. Generally, atomic interactions have a stiffening force constant due to...
In this study we predict the frequency modulation atomic force microscopy (FM-AFM) subatomic frequency shift images of a Si (001) surface using empirical potential molecular dynamic methods. We model carbon single-wall nanotube caped tip and Si (001) surface to investigate the tip-surface interaction. The simulation shows that the FM-AFM imaging force mainly comes from C-Si/C-C chemical covalent bonding...
A hybrid numerical method of particle-continuum dynamics designed for micro-fluidics is being developed which solves the Navier-Stokes equations in one domain, where the continuum description is still valid, and uses the molecular dynamics in another domain where the continuum description fails. The matching of these two descriptions can be achieved by a constrained particle dynamics in the overlap...
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