• Composites Research
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• v.33 no.4
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• pp.198-204
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• 2020

In this study, we employ the full atomistic molecular dynamics simulation and finite element homogenization method to predict the thermo-mechanical properties of nanocomposites including carbon nanotube bundle. As the number of carbon nanotubes within the single bundle increases, the effective in-plane Young's modulus and in-plane shear modulus decrease, and in-plane thermal expansion coefficient increases, despite the same volume fraction of carbon nanotubes. To investigate the thickness of interphase zone, we employ the radial density distribution. It is investigated that the interphase thickness is almost independent on the number of carbon nanotubes within the single bundle. It is assumed that the matrix and interphase are isotropic materials. According to the predicted thermo-mechanical properties of interphase zone, the Young's modulus and shear modulus of interphase zone clearly decrease, and the thermal expansion coefficient increases. Based on the thermo-mechanical interphase behavior, we developed the multiscale homogenization model to predict the thermo-mechanical properties of PLA nanocomposites that include the carbon nanotube bundle.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.34 no.6
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• pp.569-577
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• 2010

A multiscale particle simulation technique that can be applied to a multiphase fluid system has been developed. In the boundary region where the macroscopic- and microscopic-scale models overlap each other, three distinctive features are introduced in the simulation. First, a wall is set up between the gas and liquid phases to separate them and match the phases respectively to the macroscopic conditions stably. Secondly, the interfacial profile is obtained near the matching region and the wall translates and rotates to accommodate the change in the liquid-vapor interfacial position in the molecular model. The contact angle thus obtained can be sent to the macroscopic model. Finally, a state of mass and temperature in the region is maintained by inserting and deleting the particles. Good matching results are observed in the cases of the complete and partial wetting fluid systems.

• 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.

• Interaction and multiscale mechanics
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• v.5 no.4
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• pp.399-405
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• 2012

A dissipative particle dynamics (DPD) simulation was presented to analyze surface wettability and contact angles of a droplet on a solid platform. The many-body DPD, capable of modeling vapor-liquid coexistence, was used to resolve the vapor-liquid interface of a droplet. We found a constant density inside a droplet with a transition along the droplet boundary where the density decreased rapidly. The contact angle of a droplet was extracted from the isosurfaces of the density generated by the marching cube and a spline interpolation of 2D cutting planes of the isosurfaces. A wide range of contact angles from $55^{\circ}$ to $165^{\circ}$ predicted by the normalized parameter ($|A_{SL}|/B_{SL}$) were reported. Droplet with the parameters $|A_{SL}|>5.84B{_{SL}}^{0.297}$ was found to be hydrophilic. If $|A_{SL}|$ was much smaller than $5.84B{_{SL}}^{0.297}$, the droplet was found to be superhydrophobic.

• Interaction and multiscale mechanics
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• v.1 no.4
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• pp.397-409
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• 2008

The interfacial thermal resistance of pristine and defective carbon nanotubes (CNTs) embedded in low-density polyethylene matrix is studied in this paper. Interface thermal resistance in nanosystems is one of the most important factors that lead to the large variation in thermal conductivities in literature and the novelty of this paper lies in the estimation of the interfacial thermal resistance for defective nanotubes-systems. Thermal properties of CNT nanostructures are estimated using molecular dynamics (MD) simulations and the simulations were carried out for various temperatures by rescaling the velocities of carbon atoms in the nanotube. This paper also deals with the mesoscale thermal conductivities of composite systems, using effective medium theories by considering the size effect in the form of interfacial thermal resistance and also using the conventional micromechanical methods like Hashin-Shtrikman bounds and Wakashima-Tsukamoto estimates.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.654-654
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• 2013

One of the most important yet unresolved problems in molecular electronics is the controversy over the number and nature of multiple conductance peaks in single-molecule junctions. Currently, there are three competing explanations of this observation: (1) manifestation of different molecule-electrode contact geometries, (2) formation of gauche defects within the molecular core, (3) involvement of different electrode surface orientations [1]. However, the exact origin of multiple conductance peaks is not yet fully understood, which indicates our incomplete understanding of the scientifically as well as techno-logically important organic-metal contacts. To theoretically resolve this problem, we previously applied a multiscale computational approach that combines force fields molecular dynamics (FF MD), density functional theory (DFT), and matrix Green's function (MGF) calculations [2] to a thermally fluctuating haxanedithiol (C6DT) molecule stretched between flat Au(111) electrodes, but could observe only a single conductance peak [3]. In this presentation, using DFT geometry optimizations and MGF calculations, we consider molecular junctions with more realistic molecule-metal contact conformations and Au(111) electrode surface directions. We also conduct DFT-based molecular dynamics for the highly stretched junction models to confirm our conclusion. We conclude that the S-Au coordination number should be the more dominant factor than the electrode surface orientation.

• Interaction and multiscale mechanics
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• v.6 no.2
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• pp.157-172
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• 2013

This paper presented an investigation of macromolecular suspension in a grooved channel by using the dissipative particle dynamics (DPD) with finitely extensible non-linear elastic (FENE) bead spring chains model. Before studying the movement and evolution of macromolecules, the DPD method was first validated by modeling the simple fluid flow in the grooved channel. For both simple fluid flow and macromolecular suspension, the flow fields were analyzed in detail. It is found that the structure of the grooved channel with sudden contraction and expansion strongly affects the velocity distribution. As the width of the channel reduces, the horizontal velocity increases simultaneously. Vortices can also be found at the top and bottom corners behind the contraction section. For macromolecular suspension, the macromolecular chains influence velocity and density distribution rather than the temperature and pressure. Macromolecules tend to drag simple fluid particles, reducing the velocity with density and velocity fluctuations. Particle trajectories and evolution of macromolecular conformation were investigated. The structure of the grooved channel with sudden contraction and expansion significantly influence the evolution of macromolecular conformation, while macromolecules display adaptivity to adjust their own conformation and angle to suit the structure so as to pass the channel smoothly.

• Multiscale and Multiphysics Mechanics
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• v.1 no.1
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• pp.53-64
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• 2016

Amyloid fibrils have recently been considered as an interesting material, since they exhibit the excellent mechanical properties such as elastic modulus in the order of 10 GPa, which is larger than that of other protein materials. Despite recent findings of these excellent mechanical properties for amyloid fibrils, it has not been fully understood how these excellent mechanical properties are achieved. In this work, we have studied the nanomechanical deformation behaviors and properties of amyloid fibrils such as their elastic modulus as well as fracture strength, by using atomistic simulations, particularly steered molecular dynamics simulations. Our simulation results suggest the important role of the length of amyloid fibrils in their mechanical properties such that the fracture force of amyloid fibril is increased when the fibril length decreases. This length scale effect is attributed to the rupture mechanisms of hydrogen bonds that sustain the fibril structure. Moreover, we have investigated the effect of boundary condition on the nanomechanical deformation mechanisms of amyloid fibrils. It is found that the fracture force is critically affected by boundary condition. Our study highlights the crucial role of both fibril length and boundary condition in the nanomechanical properties of amyloid fibrils.

• 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.

• Interaction and multiscale mechanics
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• v.1 no.1
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• pp.53-81
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• 2008

The theory of microlocal analysis of hyperbolic partial differential equations shows that the energy density associated to their high-frequency solutions satisfies transport equations, or radiative transfer equations for randomly heterogeneous materials with correlation lengths comparable to the (small) wavelength. The main limitation to the existing developments is the consideration of boundary or interface conditions for the energy and power flow densities. This paper deals with the high-frequency transport regime in coupled heterogeneous structures. An analytical model for the derivation of high-frequency power flow reflection/transmission coefficients at a beam or a plate junction is proposed. These results may be used in subsequent computations to solve numerically the transport equations for coupled systems, including interface conditions. Applications of this research concern the prediction of the transient response of slender structures impacted by acoustic or mechanical shocks.