15,405 research outputs found
Multiscale thermo-mechanical analysis of multi-layered coatings in solar thermal applications
Solar selective coatings can be multi-layered materials that optimize the solar absorption while reducing thermal radiation losses, granting the material long-term stability. These layers are deposited on structural materials (e.g., stainless steel, Inconel) in order to enhance the optical and thermal properties of the heat transfer system. However, interesting questions regarding their mechanical stability arise when operating at high temperatures. In this work, a full thermo-mechanical multiscale methodology is presented, covering the nano-, micro-, and macroscopic scales. In such methodology, fundamental material properties are determined by means of molecular dynamics simulations that are consequently implemented at the microstructural level by means of finite element analyses. On the other hand, the macroscale problem is solved while taking into account the effect of the microstructure via thermo-mechanical homogenization on a representative volume element (RVE). The methodology presented herein has been successfully implemented in a reference problem in concentrating solar power plants, namely the characterization of a carbon-based nanocomposite and the obtained results are in agreement with the expected theoretical values, demonstrating that it is now possible to apply successfully the concepts behind Integrated Computational Materials Engineering to design new coatings for complex realistic thermo-mechanical applications.Peer ReviewedPostprint (author's final draft
The XDEM Multi-physics and Multi-scale Simulation Technology: Review on DEM-CFD Coupling, Methodology and Engineering Applications
The XDEM multi-physics and multi-scale simulation platform roots in the Ex-
tended Discrete Element Method (XDEM) and is being developed at the In- stitute
of Computational Engineering at the University of Luxembourg. The platform is
an advanced multi- physics simulation technology that combines flexibility and
versatility to establish the next generation of multi-physics and multi-scale
simulation tools. For this purpose the simulation framework relies on coupling
various predictive tools based on both an Eulerian and Lagrangian approach.
Eulerian approaches represent the wide field of continuum models while the
Lagrange approach is perfectly suited to characterise discrete phases. Thus,
continuum models include classical simulation tools such as Computa- tional
Fluid Dynamics (CFD) or Finite Element Analysis (FEA) while an ex- tended
configuration of the classical Discrete Element Method (DEM) addresses the
discrete e.g. particulate phase. Apart from predicting the trajectories of
individual particles, XDEM extends the application to estimating the thermo-
dynamic state of each particle by advanced and optimised algorithms. The
thermodynamic state may include temperature and species distributions due to
chemical reaction and external heat sources. Hence, coupling these extended
features with either CFD or FEA opens up a wide range of applications as
diverse as pharmaceutical industry e.g. drug production, agriculture food and
processing industry, mining, construction and agricultural machinery, metals
manufacturing, energy production and systems biology
Numerical Investigation of Evaporation Induced Self-Assembly of Sub-Micron Particles Suspended in Water
Self-assembly of sub-micron particles suspended in a water film is
investigated numerically. The liquid medium is allowed to evaporate leaving
only the sub-micron particles. A coupled CFD-DEM approach is used for the
simulation of fluid-particle interaction. Momentum exchange and heat transfer
between particles and fluid and among particles are considered. A history
dependent contact model is used to compute the contact force among sub-micron
particles. Simulation is done using the open source software package CFDEM
which basically comprises of two other open source packages OpenFOAM and
LIGGGHTS. OpenFOAM is a widely used solver for CFD related problems. LIGGGHTS,
a modification of LAMMPS, is used for DEM simulation of granular materials. The
final packing structure of the sub-micron particles is discussed in terms of
distribution of coordination number and radial distribution function (RDF). The
final packing structure shows that particles form clusters and exhibit a
definite pattern as water evaporates away
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On analysis of chemical reactions coupled gas flows in SOFCs
This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the Italian Union of Thermofluid dynamics, the Process Intensification Network, HEXAG - the Heat Exchange Action Group and the Institute of Mathematics and its Applications.Solid oxide fuel cell (SOFC) is among others one of the most promising technologies for electricity energy generation. A recent new trends is to reduce its operating temperature from 1000oC to 800oC by
employing a thick porous layer as the supporting structure. Various transport processes occurred are strongly affected by catalytic chemical/electrochemical reactions appearing in nano- or/and microstructured and
multi-functional porous electrodes. It is particularly true if methane is used as the fuel, and internal reforming reactions within the microstructured porous anodes enable the conversion of the methane into H2
and CO. To deeply understand the chemical reaction coupled gas flow and heat transfer in the microstructured porous anode, a fully three-dimensional numerical calculation procedure (CFD) is developed and applied. The species mass/heat generation and consumption related to the internal reforming reactions and the electrochemical reaction have been identified and employed in the study. The variable thermalphysical
properties and transport parameters of the fuel gas mixture have also been taken into account. Furthermore, the heat transfer due to the fuel gas flow is implemented into the energy balance based on multi-component diffusion models. Finally, various issues connecting to the micro models of the surface
reactions are discussed and reviewed.Thi study is supported by the Swedish Research Council (VR) and the National Natural Science Foundation of China (NSFC-50706004)
Dynamical Bonding Driving Mixed Valency in a Metal Boride
Samarium hexaboride is an anomaly, having many exotic and seemingly mutually
incompatible properties. It was proposed to be a mixed-valent semiconductor,
and later - a topological Kondo insulator, and yet has a Fermi surface despite
being an insulator. We propose a new and unified understanding of SmB
centered on the hitherto unrecognized dynamical bonding effect: the coexistence
of two Sm-B bonding modes within SmB, corresponding to different oxidation
states of the Sm. The mixed valency arises in SmB from thermal population
of these distinct minima enabled by motion of B. Our model simultaneously
explains the thermal valence fluctuations, appearance of magnetic Fermi
surface, excess entropy at low temperatures, pressure-induced phase
transitions, and related features in Raman spectra and their unexpected
dependence on temperature and boron isotope
COUPLED THERMAL AND MOISTURE FIELDS WITH APPLICATION TO COMPOSITES
The mathematical models of heat and moisture transfer have been presented and analysed.
The coupling of fields is described by including the Dufour and Soret effects. For high-rate
processes, a modification of models is proposed with relaxation effects taken into account.
The possible applications in mechanics of composites are discussed
Heat conductivity of DNA double helix
Thermal conductivity of isolated single molecule DNA fragments is of
importance for nanotechnology, but has not yet been measured experimentally.
Theoretical estimates based on simplified (1D) models predict anomalously high
thermal conductivity. To investigate thermal properties of single molecule DNA
we have developed a 3D coarse-grained (CG) model that retains the realism of
the full all-atom description, but is significantly more efficient. Within the
proposed model each nucleotide is represented by 6 particles or grains; the
grains interact via effective potentials inferred from classical molecular
dynamics (MD) trajectories based on a well-established all-atom potential
function. Comparisons of 10 ns long MD trajectories between the CG and the
corresponding all-atom model show similar root-mean-square deviations from the
canonical B-form DNA, and similar structural fluctuations. At the same time,
the CG model is 10 to 100 times faster depending on the length of the DNA
fragment in the simulation. Analysis of dispersion curves derived from the CG
model yields longitudinal sound velocity and torsional stiffness in close
agreement with existing experiments. The computational efficiency of the CG
model makes it possible to calculate thermal conductivity of a single DNA
molecule not yet available experimentally. For a uniform (polyG-polyC) DNA, the
estimated conductivity coefficient is 0.3 W/mK which is half the value of
thermal conductivity for water. This result is in stark contrast with estimates
of thermal conductivity for simplified, effectively 1D chains ("beads on a
spring") that predict anomalous (infinite) thermal conductivity. Thus, full 3D
character of DNA double-helix retained in the proposed model appears to be
essential for describing its thermal properties at a single molecule level.Comment: 16 pages, 12 figure
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