4,589 research outputs found
Multiscale modeling of heat conduction in graphene laminates
We developed a combined atomistic-continuum hierarchical multiscale approach
to explore the effective thermal conductivity of graphene laminates. To this
aim, we first performed molecular dynamics simulations in order to study the
heat conduction at atomistic level. Using the non-equilibrium molecular
dynamics method, we evaluated the length dependent thermal conductivity of
graphene as well as the thermal contact conductance between two individual
graphene sheets. In the next step, based on the results provided by the
molecular dynamics simulations, we constructed finite element models of
graphene laminates to probe the effective thermal conductivity at macroscopic
level. A similar methodology was also developed to study the thermal
conductivity of laminates made from hexagonal boron-nitride (h-BN) films. In
agreement with recent experimental observations, our multiscale modeling
confirms that the flake size is the main factor that affects the thermal
conductivity of graphene and h-BN laminates. Provided information by the
proposed multiscale approach could be used to guide experimental studies to
fabricate laminates with tunable thermal conduction properties
Computational Simulation and 3D Virtual Reality Engineering Tools for Dynamical Modeling and Imaging of Composite Nanomaterials
An adventure at engineering design and modeling is possible with a Virtual
Reality Environment (VRE) that uses multiple computer-generated media to let a
user experience situations that are temporally and spatially prohibiting. In
this paper, an approach to developing some advanced architecture and modeling
tools is presented to allow multiple frameworks work together while being
shielded from the application program. This architecture is being developed in
a framework of workbench interactive tools for next generation
nanoparticle-reinforced damping/dynamic systems. Through the use of system, an
engineer/programmer can respectively concentrate on tailoring an engineering
design concept of novel system and the application software design while using
existing databases/software outputs.Comment: Submitted on behalf of TIMA Editions
(http://irevues.inist.fr/tima-editions
A comparative study of two molecular mechanics models based on harmonic potentials
We show that the two molecular mechanics models, the stick-spiral and the
beam models, predict considerably different mechanical properties of materials
based on energy equivalence. The difference between the two models is
independent of the materials since all parameters of the beam model are
obtained from the harmonic potentials. We demonstrate this difference for
finite width graphene nanoribbons and a single polyethylene chain comparing
results of the molecular dynamics (MD) simulations with harmonic potentials and
the finite element method with the beam model. We also find that the difference
strongly depends on the loading modes, chirality and width of the graphene
nanoribbons, and it increases with decreasing width of the nanoribbons under
pure bending condition. The maximum difference of the predicted mechanical
properties using the two models can exceed 300% in different loading modes.
Comparing the two models with the MD results of AIREBO potential, we find that
the stick-spiral model overestimates and the beam model underestimates the
mechanical properties in narrow armchair graphene nanoribbons under pure
bending condition.Comment: 40 pages, 21 figure
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Advances and Challenges in Computational Research of Micro and Nano Flows
This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.This paper presents a collective overview of recent studies regarding the computational modelling
of micro- and nano-fluidic systems. The review provides an introduction to atomistic, mesoscale and hybrid
methods for simulating micro and nano-flows, as well as discusses recent applications and results from the
application of such methods
A new efficient hyperelastic finite element model for graphene and its application to carbon nanotubes and nanocones
A new hyperelastic material model is proposed for graphene-based structures,
such as graphene, carbon nanotubes (CNTs) and carbon nanocones (CNC). The
proposed model is based on a set of invariants obtained from the right surface
Cauchy-Green strain tensor and a structural tensor. The model is fully
nonlinear and can simulate buckling and postbuckling behavior. It is calibrated
from existing quantum data. It is implemented within a rotation-free
isogeometric shell formulation. The speedup of the model is 1.5 relative to the
finite element model of Ghaffari et al. [1], which is based on the logarithmic
strain formulation of Kumar and Parks [2]. The material behavior is verified by
testing uniaxial tension and pure shear. The performance of the material model
is illustrated by several numerical examples. The examples include bending,
twisting, and wall contact of CNTs and CNCs. The wall contact is modeled with a
coarse grained contact model based on the Lennard-Jones potential. The buckling
and post-buckling behavior is captured in the examples. The results are
compared with reference results from the literature and there is good
agreement
Processing and electrical characterization of a unidirectional CFRP composite filled with double walled carbon nanotubes
Carbon nanotubes represent new emergent multifunctional materials that have potential applications for structural and electrically conductive composites. In the current paper we present a suitable technique for the integration of Double Walled Carbon Nanotubes (DWCNTs) in a unidirectional Carbon Fiber Reinforced Polymer (CFRP) with high volume content of carbon fiber. We showed that the electrical conductivity of the laminates versus temperature follows a non-linear variation which can be well described by the Fluctuation-Induced Tunneling Conduction (FITC) model. The parameters of this model for CFRP/ DWCNTs and CFRP without DWCNTs were determined using best fit curves of the experimental data. This study has shown that DWCNTs have strong influence in the conductivity through laminate thickness. However, there are no significant effects on the electrical conductivity measured in the other two principle directions of the composite laminate. Furthermore, it was found that electron conduction mechanism of carbon fibers is dominated by the FITC
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