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Deep Learning Unravels a Dynamic Hierarchy While Empowering molecular Dynamics Simulations
(Wiley VCH Verlag, 2020-02-13)
Molecular dynamics (MD) provide predictive understanding of the behavior of condensed matter. However, its true potential remains largely untested because relevant timescales are often inaccessible, limited portions of ...
Atomistic simulations of the mechanical properties of 'super' carbon nanotubes
(Iop Publishing LtdBristolInglaterra, 2007)
Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting Translucency Perspective
(American Chemical Society, 2019)
Nearly frictionless water transport makes carbon nanotubes promising materials for use as conduits in nanofluidic applications. Here, we conduct molecular dynamics simulations of water flow within amorphous silica nanopores ...
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
(Springer, 2018-07)
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission ...
Nano-hillock formation in diamond-like carbon induced by swift heavy projectiles in the electronic stopping regime: Experiments and atomistic simulations
(American Institute Of Physics, 2012-09)
The formation of surface hillocks in diamond-like carbon is studied experimentally and by means of large-scale molecular dynamics simulations with 5 × 106 atoms combined with a thermal spike model. The irradiation experiments with ...
Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
(Royal Society of Chemistry, 2016-05-11)
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, ...
Simulated mechanical properties of finite-size graphene nanoribbons
(IOP Publishing, 2020-01)
There are many simulation studies of mechanical properties of graphene nanoribbons (GNR), but there is a lack of agreement regarding elastic and plastic behavior. In this paper we aim to analyze mechanical properties of ...