• Coupled systems mechanics
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• v.5 no.4
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• pp.355-369
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• 2016

Changes in chemical structure have profound effects on the physical properties of epoxy-based materials, and eventually affect the durability of the entire system. Microscopic structural voids generally existing in the epoxy cross-linked networks have a detrimental influence on the epoxy mechanical properties, but the relation remains elusive, which is hindered by the complex structure of epoxy-based materials. In this paper, we investigate the effect of structural voids on the epoxy-based materials by using our developed mesoscale model equipped with the concept of multiscale modeling, and SU-8 photoresist is used as a representative of epoxy-based materials. Developed from the results of full atomistic simulations, the mesoscopic model is validated against experimental measurements, which is suitable to describe the elastic deformation of epoxy-based materials over several orders of magnitude in time- and length scales. After that, a certain quantity of the structure voids is incorporated in the mesoscale model. It is found that the existence of structural voids reduces the tensile stiffness of the mesoscale epoxy network, when compared with the case without any voids in the model. In addition, it is noticed that a certain number of the structural voids have an insignificant effect on the epoxy elastic properties, and the mesoscale model containing structural voids is close to those found in real systems.

• Composites Research
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• v.34 no.1
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• pp.70-75
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• 2021

This paper presents a novel algorithm to reconstruct meso-scale representative volume elements (RVE), referring to experimentally observed features of Sheet Molding Compound (SMC) composites. Predicting anisotropic mechanical properties of SMC composites is challenging in the multiscale virtual test using finite element (FE) models. To this end, an SMC RVE modeler consisting of a series of image processing techniques, the novel reconstruction algorithm, and a FE mesh generator for the SMC composites are developed. First, micro-CT image processing is conducted to estimate probabilistic distributions of two critical features, such as fiber chip orientation and distribution that are highly related to mechanical performance. Second, a reconstruction algorithm for 3D fiber chip packing is developed in consideration of the overlapping effect between fiber chips. Third, the macro-scale behavior of the SMC is predicted by the multiscale analysis.

• Interaction and multiscale mechanics
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• v.1 no.4
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• pp.437-448
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• 2008

This paper examined the stability of high-dense dislocation substructures (HDDSs) associated with martensite laths in High Cr steels supposed to be used for FBR, based on a series of dislocation dynamics (DD) simulations. The DD simulations considered interactions of dislocations with impurity atoms and precipitates which substantially stabilize the structure. For simulating the dissociation processes, a point defect model is developed and implemented into a discrete DD code. Wall structure composed of high dense dislocations with and without small precipitates were artificially constructed in a simulation cell, and the stability/instability conditions of the walls were systematically investigated in the light of experimentally observed coarsening behavior of the precipitates, i.e., stress dependency of the coarsening rate and the effect of external stress. The effect of stress-dependent coarsening of the precipitates together with application of external stress on the subsequent behavior of initially stabilized dislocation structures was examined.

• Interaction and multiscale mechanics
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• v.4 no.3
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• pp.219-237
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• 2011

Recent advances in scientific computing enable the full atomistic simulation of DNA molecules. However, there exists length and time scale limitations in molecular dynamics (MD) simulation for large DNA molecules. In this work, a two-level homogenization of DNA molecules is proposed. A wavelet projection method is first introduced to form a coarse-grained DNA molecule represented with superatoms. The coarsened MD model offers a simplified molecular structure for the continuum description of DNA molecules. The coarsened DNA molecular structure is then homogenized into a three-dimensional beam with embedded molecular properties. The methods to determine the elasticity constants in the continuum model are also presented. The proposed continuum model is adopted for the study of mechanical behavior of DNA loop.

• Interaction and multiscale mechanics
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• v.2 no.1
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• pp.1-14
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• 2009

This paper proposes an interaction field concept based on the field theory of plasticity. Relative deformation between two arbitrary scales, e.g., macro and micro fields, is defined which can be implemented in the crystal plasticity-based constitutive framework. Differential geometrical quantities responsible for describing dislocations and defects in the interaction field are obtained, based on which dislocation density and incompatibility tensors are further derived. It is shown that the explicit interaction exists in the curvature or incompatibility tensor field, whereas no interaction in the torsion or dislocation density tensor field. General expressions of the interaction fields over multiple scales with more than three scale levels are derived and implemented into the present constitutive equation.

• Interaction and multiscale mechanics
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• v.2 no.1
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• pp.15-30
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• 2009

The theoretical framework of the interaction fields for multiple scales based on field theory is applied to one-dimensional problem mimicking dislocation substructure sensitive intra-granular inhomogeneity evolution under fatigue of Cu-added steels. Three distinct scale levels corresponding respectively to the orders of (A)dislocation substructures, (B)grain size and (C)grain aggregates are set-up based on FE-RKPM (reproducing kernel particle method) based interpolated strain distribution to obtain the incompatibility term in the interaction field. Comparisons between analytical conditions with and without the interaction, and that among different cell size in the scale A are simulated. The effect of interaction field on the B-scale field evolution is extensively examined. Finer and larger fluctuation is demonstrated to be obtained by taking account of the field interactions. Finer cell size exhibits larger field fluctuation whereas the coarse cell size yields negligible interaction effects.

• Interaction and multiscale mechanics
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• v.4 no.1
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• pp.49-64
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• 2011

A methodology for jointed rock mass characterization starts with a research based on geological data and tests in order to define the geotechnical models used to support the decision about location, orientation and shape of cavities. Afterwards a more detailed characterization of the rock mass is performed allowing the update of the geomechanical parameters defined in the previous stage. The observed results can be also used to re-evaluate the geotechnical model using inverse methodologies. Cases of large underground structures modeling are presented. The first case concerns the modeling of cavities in volcanic formations. Then, an application to a large station from the Metro do Porto project developed in heterogeneous granite formations is also presented. Finally, the last case concerns the modeling of large cavities for a hydroelectric powerhouse complex. The finite element method and finite difference method software used is acquired from Rocscience and ITASCA, respectively.

• Korean Chemical Engineering Research
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• v.46 no.5
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• pp.931-937
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• 2008

Rigorous multiscale modelling and simulation of the MTR for WGSR was carried out to accurately predict the behavior of process variables and the reactor performance. The MTR consists of 4 fixed bed tube reactors packed with heterogeneous catalysts, as well as surrounding shell part for the cooling purpose. Considering that fluid flow field and reaction kinetics give a great influence on the reactor performance, employing multiscale methodology encompassing Computational Fluid Dynamics (CFD) and process modeling was natural and, in a sense, inevitable conclusion. Inlet and outlet temperature of the reactant fluid at the tube side was $345^{\circ}C$ and $390^{\circ}C$, respectively and the CO conversion at the exit of the tube side with these conditions approached to about 0.89. At the shell side, the inlet and outlet temperature of the cooling fluid, which flows counter-currently to tube flow, was $190^{\circ}C$ and $240^{\circ}C$. From this heat exchange, the energy saving was achieved for the flow at shell side and temperature of the tube side was properly controlled to obtain high CO conversion. The simulation results from this research were accurately comparable to the experimental data from various papers.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.31 no.4
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• pp.173-181
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• 2018

Recently composite materials have dominated most engineering fields, owing to their better performance, increased durability and flexibility to be customized and designed for a specific required property. This has given them unprecedented superiority over conventional materials. With the help of the ever increasing computational capabilities of computers, researchers have been trying to develop accurate material models for the complex and integrated properties of these composites. This has led to advances in virtual testing of composite materials as a supplement or a possible replacement of laboratory experiments to predict the properties and responses of composite materials and structures. This paper presents a review on the complex multi-scale modelling framework of the virtual testing machines, which involve computational mechanics at various length-scales starting with nano-mechanics and ending in structure level computational mechanics, with a homogenization technique used to link the different length scales. In addition, the paper presents the features of some of the biggest integrated virtual testing machines developed for study of concrete, including a multiscale modeling scheme for the simulation of the constitutive properties of nanocomposites. Finally, the current challenges and future development potentials for virtual test machines are discussed.

• Interaction and multiscale mechanics
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• v.6 no.4
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• pp.395-409
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• 2013

Molecular dynamics (MD) systems are highly nonlinear and nonlocal, and the conventional model order reduction methods are ineffective for MD systems. The RBF-POD method (Lee and Chen, 2013) employed a radial basis function (RBF) approximated potential energies and inter-atomic forces of MD systems under the framework of the proper orthogonal decomposition (POD) method for the reduced-order modeling of MD systems. In this work, we focus on the numerical procedures of the RBF-POD method and demonstrate how to apply this approach to the modeling of ds-DNA molecules under stretching and bending conditions.