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Polarization effects in molecular dynamics simulations of glass-formers Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8
(AMER INST PHYSICS, 2010)
Thermodynamics, equilibrium structure, and dynamics of glass-forming liquids Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8, have been investigated by molecular dynamics (MD) simulations. A polarizable model was considered ...
Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation
(2013-02-07)
Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an ...
Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation
(2013-02-07)
Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an ...
Interactions in blends of dendronized polymeric nanocomposites with some common drugs
(John Wiley and Sons Inc., 2015)
Molecular dynamics simulations of shock-induced plasticity in tantalum
(Elsevier, 2013-10)
We present Non-Equilibrium Molecular Dynamics (NEMD) simulations of shock wave compression along the [001] direction in monocrystalline Tantalum, including pre-existing defects which act as dislocation sources. We use a ...
Dynamic function of the Alkyl spacer of acetogenins as potent inhibitors of mitochondrial complex I: a molecular dynamics simulation approach
(Bentham Science Publishers, 2013-11)
Acetogenins are among the most potent of the known inhibitors of complex I (NADH-ubiquinone oxidoreductase) in mitochondrial electron transfer system. Elucidation of the dynamic function of the alkyl spacer linking the two ...
Structural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A molecular dynamic study
(Elsevier B.V., 2010-09-30)
Molecular dynamics simulations for the crystal,amorphous and liquid Cu46Zr54 alloy werecarriedout
on asystemwithupto2000particles,usingapairwisepotentialoftheRosato–Guillope–Legrandtype.
All simulationsweredoneinthemic ...
Structural Properties of CHAPS Micelles, Studied by Molecular Dynamics Simulations
(American Chemical Society, 2014-04)
Detergents are essential tools to study biological membranes, and they are frequently used to solubilize lipids and integral membrane proteins. Particularly the nondenaturing zwitterionic detergent usually named CHAPS was ...