• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.304-307
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• 2015

Carbon nanotubes (CNTs) have been widely accepted and used as the enhancer for polymer nano-composites due to their remarkable mechanical properties. Understandably, the CNT fiber-polymer matrix interface plays a major role in determining the properties of the CNT-polymer nano-composites. Here, using the LCAODFT Lab tool available on the EDISON Nano-Physics site, we performed first-principles density-functional theory calculations to determine the atomic configurations and binding energies of the CNTs in contact with polymers. For the polymer matrixes, we chose poly(acrylonitrile) (PAN), which is one of the most well-known polymer matrixes for the carbon nanofiber nanocomposites. Different chiralities and diameters of pristine CNTs were considered, and several PAN-CNT configurations were prepared based on the atomistic positions and directions of cyano group in PAN. The most favorable configuration of PAN was obtained when the PAN bound parallel to the surface of CNT. Our finding indicates the binding configurations are determined by the direction of the cyano group dominantly rather than the atomistic position of PAN, or the symmetry of CNTs. The result of increasing the length of CNT diameter suggests that PAN is inclinable to align evenly on the surface of relatively large size of CNT with the configuration parallel to the surface. These results obtained in this study will provide the starting point for the design of improved PAN-CNT composites for the next-generation ultra-strong and ultra-light carbon nanofibers.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.06a
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• pp.429-429
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• 2008

The structural stability and the elastic modulus of hexagonal ZnO nanowires and nanotubes are investigated using atomistic simulations based on the shell model. The ZnO nanowire with (10-10) facets is energetically more stable than that with (11-20). Our calculations indicate that the structural change of ZnO nanowires with (10-10) facets is sensitive to the diameter. With decreasing the diameter of ZnO nanowires, the unit-cell length is increased while the bond-length is reduced due to the change of surface atoms. Unlike the conventional layered nanotubes, the energetic stability of single crystalline ZnO nanotubes is related to the wall thickness. The potential energy of ZnO nanotubes with fixed outer and inner diameters decreases with increasing wall thickness while the nanotubes with same wall thickness are independent of the outer and inner diameters. The transformation of single crystalline ZnO nanotubes with double layer from wurtzite phase to graphitic suggests the possibility of wall-typed ZnO nanotubes. The size-dependent Young's modulus for ZnO nanowires and nanotubes is also calculated. The diameter and the wall thickness play a significant role in the Young's modulus of single crystalline ZnO nanowires and nanotubes, respectively.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.24 no.4
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• pp.413-419
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• 2011

The nano-size hoenycomb structures have the higher ratio of the surface to the volume than macro-size honeycomb structures, and they can maximize the functionality of the electrical and chemical catalyst. The mechanical behaviors of the nano-sized structures are different from ones of the macro-size structure, and it is caused by the surface effect. This surface effect can be investigated by the atomistic simulation; however, the prediction of mechanical behaviors of the nano-sized honeycombs are practically impossible due to excessive computational resources and computation time. In this paper, by combining the bridging method considering the surface stress elasticity model with homogenization method, the mechanical behaviors of the nano-sized honeycombs are predicted efficiently.

• Journal of Korean Philosophical Society
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• v.123
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• pp.111-134
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• 2012

The article aims to elaborate on the fundamental insights of Hegel's political philosophy from a 'public freedom theory and public philosophy' perspective. The article is based on the understanding that Hegel's theory of freedom desires public freedom, and explains the contemporary meanings of the theory of freedom. The article critiques two subjects based on the interpretation of Hegel's public philosophy-the first is atomistic individualism and the other is the absolute alterity theory supported by Levinas and Derrida. In other words, through this article the author emphasizes that Hegel's public freedom theory clearly illustrates the limitations of atomistic individualism, and goes on to provide a subject theory that includes a dual/multiple theory on 'the other' that is distinct from the Levinas-Derrida approach.

• Journal of the Korean Magnetic Resonance Society
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• v.26 no.1
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• pp.1-9
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• 2022

There are two distinct approaches to improving the quality of protein NMR structures during refinement: all-atom force fields and accumulated knowledge-assisted methods that include Rosetta. Mao et al. reported that, for 40 proteins, Rosetta increased the accuracies of their NMR-determined structures with respect to the X-ray crystal structures (Mao et al., J. Am. Chem. Soc. 136, 1893 (2014)). In this study, we calculated 32 structures of those studied by Mao et al. using all-atom force field and implicit solvent model, and we compared the results with those obtained from Rosetta. For a single protein, using only the experimental NOE-derived distances and backbone torsion angle restraints, 20 of the lowest energy structures were extracted as an ensemble from 100 generated structures. Restrained simulated annealing by molecular dynamics simulation searched conformational spaces with a total time step of 1-ns. The use of GPU-accelerated AMBER code allowed the calculations to be completed in hours using a single GPU computer-even for proteins larger than 20 kDa. Remarkably, statistical analyses indicated that the structures determined in this way showed overall higher accuracies to their X-ray structures compared to those refined by Rosetta (p-value < 0.01). Our data demonstrate the capability of sophisticated atomistic force fields in refining NMR structures, particularly when they are coupled with the latest GPU-based calculations. The straightforwardness of the protocol allows its use to be extended to all NMR structures.

• Journal of the Mineralogical Society of Korea
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• v.30 no.4
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• pp.161-172
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• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.75-75
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• 2012

This presentation will focus on computational materials research carried out across length scales. Examples will be presented that illustrate the way in which state-of-the-art quantum mechanical calculations and atomistic simulations can be applied to explain experimental data, design new structures, determine mechanisms, and enable new investigations. In particular, the presentation will present key findings from an integrated experimental and computational investigation of the tribological properties of polytetrafluoroethylene and its composites and predictions regarding the mechanical and tribological properties of inorganic nanostructured materials.

• Proceedings of the IEEK Conference
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• 2001.06b
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• pp.21-24
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• 2001

We studied aluminum cluster deposition using molecular dynamics simulation. We investigated the variations of the cluster momentum and the impulse force during collisions, and found that the close-packed cluster impact has some of properties of the single particle collision and the linear chain collisions. We also simulated the series of energetic cluster deposition with energy Per atom. When energy Per atom in cluster has some eV rather than very low, the intermixing occurred easily in growth film and we can obtain a good film without subsequent annealing process.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.184.2-184.2
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• 2014

Recent advances in the synthesis and characterization of nanoscale objects provided us with the atomistic understanding of charge transport through single molecular junctions. The representative examples are the mechanically controlled break junction technique and STM or conducting AFM junction techniques. Theoretical studies have been reported on the dependence of electronic charge transport on the geometry of molecule-electrode contacts, the critical element toward the realization of molecular electronics. In this report, we will clarify the puzzling discrepancies between theoretical predictions and experiments.

• Korean Journal of Crystallography
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• v.11 no.3
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• pp.176-181
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• 2000

Computer-based atomistic simulation methods are applied to address quantitatively the crystal defect chemistry of strontium hexaaluminate, SrAl/sub 12/O/sub 19/. Our calculations show that oxygen Frenkel disorder is the dominant intrinsic defect mode to be expected in the multi-component oxide, though Schottky disorder may also exist. When La and Mg enter into SrAl/sub 12/O/sub 19/. Mg prefers to occupy Al(3)4f tetrahedral sites in the magnetoplumbite structure. Our calculations also indicate that O/sub Sr/ defect is improbable in the structure.