Listar por tema "MOLECULAR-DYNAMICS SIMULATION"
Mostrando ítems 1-7 de 7
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Effect of wall roughness on shear viscosity and diffusion in nanochannels
(2010)The effect of wall roughness on liquid argon shear viscosity and diffusion coefficient in nanochannels is studied by non-equilibrium molecular dynamics. Diffusion coefficient results are presented in terms of average values ... -
Effects of wall roughness on flow in nanochannels
(2009)Nonequilibrium molecular dynamics simulation is applied to investigate the effect of periodic wall roughness on the flow of liquid argon through krypton nanochannels. The effect of the length of a rectangular protrusion ... -
Elastic properties of nanostructured materials with layered grain boundary structure
(2007)Atomistic calculations of the elastic constants for a bulk nanostructured material that consists of a layered structure where alternating layers meet along high angle grain boundaries and where atoms interact via a ... -
A quasi-continuum multi-scale theory for self-diffusion and fluid ordering in nanochannel flows
(2014)We present a quasi-continuum self-diffusion theory that can capture the ordering effects and the density variations that are predicted by non-equilibrium molecular dynamics (NEMD) in nanochannel flows. A number of properties ... -
Transport properties of liquid argon in krypton nanochannels: Anisotropy and non-homogeneity introduced by the solid walls
(2009)In this work we calculate the transport properties of liquid argon flowing through a nanochannel formed by krypton walls. Non-equilibrium Molecular dynamics (NEMD) simulations are performed assuming flow conditions ... -
Vacancy effect on the elastic constants of layer-structured nanomaterials
(2009)Layer-structured nanomaterials where alternating layers of nanocrystallites meet along high angle grain boundaries constitute a special category of nanomaterials. In the present study we investigated the effect of the ... -
Vibrational and topological properties of selected NiO surfaces
(2006)We present a study of the vibrational properties of the (100) and (110) surfaces of nickel oxide. We performed molecular dynamics simulations over a wide temperature range and we calculated the phonon local density of ...