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Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...
Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
(Elsevier Science, 2009-10-01)
Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations ...
On the existence of ordered phases of encapsulated diamondoids into carbon nanotubes
(2012-12-05)
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest ...
On the existence of ordered phases of encapsulated diamondoids into carbon nanotubes
(2012-12-05)
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest ...
Atomistic simulation of track formation by energetic recoils in zircon
(Iop Publishing LtdBristolInglaterra, 2010)
Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions
(Elsevier Science, 2014-05-08)
Using molecular-dynamics simulation, we study nanoindentation and scratching in an Fe (1 0 0) surface. We find an indentation hardness of 20 GPa in good agreement with experiment and previous simulations. The length of the ...
Elucidating the stability of bolaamphiphilic polypeptide nanosheets using atomistic molecular dynamics
(Royal Soc Chemistry, 2017)
Atomistic molecular dynamics was employed to characterize the stability of nanosheets formed by bolaamphiphilic polypeptides. Two different nanosheets (based on RFL4FR and EFL4FE peptide sequences) were simulated to quantify ...
Atomistic Study of Water Confined in Silica.
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
In this work, we have used a combined of atomistic simulation methods to explore the effects of confinement of water molecules between silica surfaces. Firstly, the mechanical properties of water severe confined (~3A) ...
Atomistic simulation of the mechanical response of a nanoporous body-centered cubic metal
(Elsevier Inc, 2013-05)
Uniaxial strain compression of a Ta monocrystal containing randomly placed nanovoids was studied using molecular dynamics simulations. Interacting voids decrease the stress required for the onset of plasticity, in ...