• Proceedings of the Computational Structural Engineering Institute Conference
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• 2006.04a
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• pp.395-402
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• 2006

In analyzing the nano-scale phenomena or behaviors of nano devices or materials, it is often desirable to deal with more atoms than can be treated only with a full atomistic simulation. However, even now, it is advisable to apply the atomistic simulation to the narrow region where the deformation field changes rapidly but to apply the conventional continuum model to the region far from that region. This equivalent continuum model can be formulated by applying the Cauchy-Born rule to the exact atomistic potential as in the quasicontinuum method. To couple the atomistic model with the equivalent continuum model, continuum displacements are conformed to the molecular displacements at the discrete positions of the atoms within the bridging domain. To satisfy the coupling constraints, we apply the Lagrange multiplier method. The continuum model in the bridging model should be applied on the region where the deformation field changes gradually. Then we can make the nodal spacing in the continuum model be much larger than the atomic spacing. In the first step, we generate the atomic-resolution mesh with the nodal spacing equal to the atomic spacing, and then we eliminate the nodal degrees of freedom adaptively using the node deactivation techniques. We eliminate more DOFs as the regions are more far from the atomistic region. Computing time and computational resources can be greatly reduced by the present node deactivation technique in multi scale analysis.

• Transactions of Materials Processing
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• v.21 no.6
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• pp.366-371
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• 2012

Atomistic simulations have become useful tools for exploring new insights in materials science, but the length and time scale that can be handled with atomistic simulations are seriously limiting their practical applications. In order to make meaningful quantitative predictions, atomistic simulations are necessarily combined with higher-scale modeling. The present research is thus concerned with the development of a multi-scale model and its application to the prediction of the mechanical properties of body-centered cubic(BCC) iron with an emphasis on the coupling of atomistic molecular dynamics with meso-scale discrete dislocation dynamics modeling. In order to achieve predictive multi-scale simulations, it is necessary to properly incorporate atomistic details into the meso-scale approach. This challenge is handled with the proposed hierarchical information passing strategy from atomistic to meso-scale by obtaining material properties and dislocation mobility. Finally, this fundamental and physics-based meso-scale approach is employed for quantitative predictions of the mechanical response of single crystal iron.

• Macromolecular Research
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• v.15 no.7
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• pp.610-616
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• 2007

We developed a coarse-grained force field and have extended it to polystyrene with longer chain length. A systematic method was introduced and was utilized to explain how the coarse-grained force field for polystyrene could be developed from the atomistic simulation in the paper. We elected to use polystyrene with different chain lengths of 20, 40 and 80 monomers in this study. In three cases, we utilized the same new mapping scheme. The coarse-grained force field does reproduce the bond, angle, and radial distribution of the atomistic model. The coarse-grained model proved successful, as shown by analyses of the static and dynamic properties of different chain lengths.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.5
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• pp.414-422
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• 2005

This paper shows the results of atomistic modeling for the Interaction between spherical nano abrasive and substrate In chemical mechanical polishing processes. Atomistic modeling was achieved from 2-dimensional molecular dynamics simulations using the Lennard-jones 12-6 potentials. We proposed and investigated three mechanical models: (1) Constant Force Model; (2) Constant Depth Model, (3) Variable Force Model, and three chemical models, such as (1) Chemically Reactive Surface Model, (2) Chemically Passivating Surface Model, and (3) Chemically Passivating-reactive Surface Model. From the results obtained from classical molecular dynamics simulations for these models, we concluded that atomistic chemical mechanical polishing model based on both Variable Force Model and Chemically Passivating-reactive Surface Model were the most suitable for realistic simulation of chemical mechanical polishing in the atomic scale. The proposed model can be extended to investigate the 3-dimensional chemical mechanical polishing processes in the atomic scale.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.22 no.4
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• pp.331-334
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• 2009

In this paper, we present a surface relaxation model in atomistic calculations for thin nanofilms. This surface relaxation model is very simple model which have only two degrees of freedoms to determine the atomic positions of nanofilms. Whereas in conventional molecular statics simulations, the same number of degrees of freedoms at all atom positions are used as unknown variables. In order to prove the reliability of the presented model, we present the results of self-equilibrium strain calculations with the surface parameters obtained from this model.

• Interaction and multiscale mechanics
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• v.4 no.2
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• pp.107-122
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• 2011

Mechanical behavior in nano-sized structures differs from those in macro sized structures due to surface effect. As the ratio of surface to volume increases, surface effect is not negligible and causes size-dependent mechanical behavior. In order to identify this size effect, atomistic simulations are required; however, it has many limitations because too much computational resource and time are needed. To overcome the restrictions of the atomistic simulations and graft the well-established continuum theories, the continuum model considering surface effect, which is based on the bridging technique between atomistic and continuum simulations, is introduced. Because it reflects the size effect, it is possible to carry out a variety of analysis which is intractable in the atomistic simulations. As a part of the application examples, the homogenization method is applied to micro/nano thin films with porosity and the homogenized elastic coefficients of the nano scale thickness porous films are computed in this paper.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.12S
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• pp.1157-1164
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• 2003

This paper shows the results of atomistic modeling for the interaction between spherical nano abrasive and substrate in chemical mechanical polishing processes. Atomistic modeling was achieved from 2-dimensional molecular dynamics simulations using the Lennard-Jones 12-6 potentials. The abrasive dynamics was modeled by three cases, such as slipping, rolling, and rotating. Simulation results showed that the different dynamics of the abrasive results the different features of surfaces. This model can be extended to investigate the 3-dimensional chemical mechanical polishing processes.

• Advances in nano research
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• v.3 no.3
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• pp.143-168
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• 2015

Initiation of crack and its growth simulation requires accurate model of traction - separation law. Accurate modeling of traction-separation law remains always a great challenge. Atomistic simulations based prediction has great potential in arriving at accurate traction-separation law. The present paper is aimed at establishing a method to address the above problem. A method for traction-separation law prediction via utilizing atomistic simulations data has been proposed. In this direction, firstly, a simpler approach of common neighbor analysis (CNA) for the prediction of crack growth has been proposed and results have been compared with previously used approach of threshold potential energy. Next, a scheme for prediction of crack speed has been demonstrated based on the stable crack growth criteria. Also, an algorithm has been proposed that utilizes a variable relaxation time period for the computation of crack growth, accurate stress behavior, and traction-separation atomistic law. An understanding has been established for the generation of smoother traction-separation law (including the effect of free surface) from a huge amount of raw atomistic data. A new curve fit has also been proposed for predicting traction-separation data generated from the molecular dynamics simulations. The proposed traction-separation law has also been compared with the polynomial and exponential model used earlier for the prediction of traction-separation law for the bulk materials.

• Interaction and multiscale mechanics
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• v.7 no.1
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• pp.543-561
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• 2014

We present a full energy and force formulation of the quasicontinuum method with non-local and local transition elements. Non-local transition elements are developed to transmit inhomogeneity from the atomistic to the continuum regions. Local transition elements are developed to resolve the mathematical mismatch between non-local atoms and the local continuum. The rationale behind these transition elements is provided by analyzing the energy and force transitions between atoms and continuum under the Cauchy-Born rule. We show that breakdown of the Cauchy-Born rule occurs for slaved atoms of local elements within the cutoff of non-local atoms. The inadequacy of the Cauchy-Born rule at the transition region naturally leads to the need of atomistic treatment of transition slaved and transition representative atoms. Such an atomistic treatment together with a full or cutoff sampling allows non-local transition elements containing these transition entities to transmit inhomogeneity. Different force formulations for transition representative atoms and pure local representative atoms allow the local transition elements to resolve non-local and local mismatches. The method presented herein is validated by force calculations in an unstressed perfect crystal as well as an unrelaxed grain boundary model. A nanoindentation simulation in 3D is conducted to demonstrate the accuracy and efficiency of the proposed method.

• Polymer(Korea)
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• v.30 no.6
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• pp.453-463
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• 2006

Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as 'atomistic' and 'mesoscopit'. This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.