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搜索结果: 1-15 共查到理学 Molecular Dynamics相关记录44条 . 查询时间(0.109 秒)
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometerscale- thick face-centered cubic (f...
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-co...
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Large-scale molecular dynamics (MD) simulations are conducted to investigate the hypervelocity impact of the icy droplet on spacecraft Al shell at the atom ic level. The velocity of the droplet is se...
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
Abstract: The solution of the Langevin equation of an anisotropic fluid [Colmenares P. J; L\'opez F. and Olivares-Rivas W., Phys. Rev E. 2009, 80061123] allowed the evaluation of the position dependen...
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Abstract: The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with t...
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to s...
Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory wh...
In the present research article we have studied various properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordinati...
We present the first clearly resolved observations of surfaces of growing and ablating hexagonal ice crystals using variable-pressure scanning electron microscopy. The ice surface develops trans-prism...
We present a computational scheme based on classical molecular dynamics to study chaotic billiards in static external magnetic fields. The method allows to treat arbitrary geometries and several inter...

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