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Atomistic molecular dynamics study of interface formation: Al on poly(p-phenylene vinylene)
(AMER PHYSICAL SOC, 2008)
We model interface formation by metal deposition on the conjugated polymer poly-para-phenylene vinylene, studying direct aluminum and layered aluminum-calcium structures Al/PPV and Al/Ca/PPV. To do that we use classical ...
CG2AA: Backmapping protein coarse-grained structures
(Oxford University Press, 2016-04)
Coarse grain (CG) models allow long-scale simulations with a much lower computational cost than that of all-atom simulations. However, the absence of atomistic detail impedes the analysis of specific atomic interactions ...
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
(2021-02-01)
The two most common polymorphs in industrial alite, M1 and M3, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. ...
Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study
(Elsevier Science BvAmsterdamHolanda, 2007)
Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
(Taylor & Francis, 2001-04)
The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles ...
Atomistic simulation of the mechanical properties of nanoporous gold
(Elsevier, 2014-08)
7–109 s−1 using molecular dynamics simulations. We consider the low-porosity regime (porosity of ∼5%), which is characterized by several stages of plastic deformation. At the onset of plasticity, pores act as if isolated ...
Exploring the effect of the O -(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
(2017)
Using molecular dynamics simulations a systematic study of the binding energy per cross sectional area for the water/n-alkane (hexane, octane, decane, dodecane and tetradecane) interfaces was performed. The effect of the ...
The behavior of single-molecule junctions predicted by atomistic simulations
(Elsevier Science Inc, 2009-05)
Molecular dynamic simulations in combination with energy minimizations are used in order to understand the basis of the novel experiments reported recently by Haiss et al. (W. Haiss, C. Wang, I. Grace, A.S. Batsanov, D.J. ...
Surfactant-nanotube interactions in water and nanotube separation by diameter: atomistic simulations
(SPRINGER, 2010)
A non-destructive sorting method to separate single-walled carbon nanotubes (SWNTs) by diameter was recently proposed. By this method, SWNTs are suspended in water by surfactant encapsulation and the separation is carried ...
Atomistic simulation of soldering iron filled carbon nanotubes
(Elsevier, 2014)
The melting and soldering processes of two iron filled carbon nanotubes is explored by means of classical
molecular dynamics, in order to develop an understanding of the underlying mechanisms that govern the
dynamics of ...