• Interaction and multiscale mechanics
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• v.4 no.4
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• pp.247-255
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• 2011

Understanding the structural stability of carbon nanostructure under heat treatment is critical for tailoring the thermal properties of carbon-based material at small length scales. We investigate the heat resistance of the single carbon nanoball ($C_{60}$) and carbon nanoonions ($C_{20}@C_{80}$, $C_{20}@C_{80}@C_{180}$, $C_{20}@C_{80}@C_{180}C_{320}$) by performing molecular dynamics simulations. An empirical many-body potential function, Tersoff potential, for carbon is employed to calculate the interaction force among carbon atoms. Simulation results shows that carbon nanoonions are less resistive against heat treatment than single carbon nanoballs. Single carbon nanoballs such $C_{60}$ can resist heat treatment up to 5600 K, however, carbon nanoonions break down after 5100 K. This intriguing result offers insights into understanding the thermal-mechanical coupling phenomena of nanodevices and the complex process of fullerenes' formation.

• Korean System Dynamics Review
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• v.7 no.2
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• pp.149-170
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• 2006

In this paper, an energy-economy-environment dynamic simulation model was developed to using system dynamics methodology. It describes current energy-economy-environment systems and forecasts changes caused by levying of carbon tax. The model is composed of three modules: an energy module, an economic module and an environmental module. Variables are interrelated in each module, and three modules are linked by several linkage variables. Setting up the linkage variables is an important factor for the composition of the model. The simulation result shows a change of the national GDP, usage of energy, and $CO_2$ emissions under levying and reinvestment of carbon tax considering various scenarios for the charging cost.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.893-896
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• 2012

Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.

• Journal of the Korean Institute of Landscape Architecture
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• v.45 no.2
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• pp.11-22
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• 2017

To successfully create a low-carbon landscape in order to become a low-carbon city, it is necessary to understand the dynamics of artificial greening's resources on a multi-scale. Additionally, the effects of carbon storage should be quantitatively evaluated. The purpose of this study is to simulate and evaluate the changes in carbon storages of artificial ground trees using system dynamics throughout a long-term period. The process consisted of analyzing the dynamics of the multi-scale carbon cycle by using a casual loop diagram as well as simulating carbon storage changes in the green roof of the Gangnam-gu office building in 2008, 2018, 2028, and 2038. Results of the study are as follows. First, the causal loop diagram representing the relationship between the carbon storage of the artificial ground trees and the urban carbon cycle demonstrates that the carbon storage of the trees possess mutual cross-scale dynamics. Second, the main variables for the simulation model collected 'Biomass,' 'Carbon storage,' 'Dead organic matter,' and 'Carbon absorption,'and validated a high coefficient of determination, the value being ($R^2$=0.725, p<0.05). Third, as a result of the simulation model, we found that the variation in ranking of tree species was changing over time. This study also suggested the specific species of tree-such as Acer palmatum var. amoenum, Pinus densiflora, and Betula platyphylla-are used to improve the carbon storage in the green roof of the Gangnam-gu office building. This study can help contribute to developing quantitative and scientific criteria when designing, managing, and developing programs on low-carbon landscapes.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2003.10a
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• pp.347-354
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• 2003

The dynamics of fluid flow through nanomachines is completely different from that of continuum. In this study, molecular dynamics simulations were performed for the flow of helium, neon, argon inside carbon(graphite) nanotubes of several sizes. The fluid was introduced into the nanotube at a given initial velocity according to given temperature. Diffusion coefficients were evaluated by Green-Kubo equation derived from Einstein relationship. The behaviour of the fluid was strongly dependent on the density of fluid and tube diameter, not on the tube length. It was found that the diffusion Coefficients increased With decreasing the density of molecules and increasing the diameter and temperature.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2007.10a
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• pp.348-351
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• 2007

Simulations of the buckling behavior of a single wall carbon nanotube(SWCNT) was carried out using molecular dynamics simulation. Molecular dynamics simulations were done with 1fs of time step. Tersoff's potential function was used as the interatomic potential function since it has been proved to be reliable to describe the C-C bonds in carbon nanotubes. Compressive force was applied by moving the top end of the nanotube at a constant velocity. Buckling behavior under compressive load was observed for (15,15) armchair SWCNTs with 2nm of diameter and 24.9nm of length. Buckling load and critical strain is obtained from the MD simulation. Deformation occurred on the top region of the CNT because of fast downward velocity.

• Bulletin of the Korean Chemical Society
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• v.23 no.8
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• pp.1163-1165
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• 2002

• Journal of the Semiconductor & Display Technology
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• v.8 no.4
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• pp.21-24
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• 2009

We investigated a nanoscale inertia sensor based on telescoping carbon nanotubes, using classical molecular dynamics simulations. The position of the telescoping nanotubes is controlled by the centrifugal force exerted by the rotation platform, thus, position shifts are determined by the capacitance between carbon nanotubes and the electrode, and the operating frequency of the carbon nanotube oscillator. This measurement system, tracking oscillations of the carbon nanotube oscillator, can be used as the sensor for numerous types of devices, such as motion detectors, accelerometers and acoustic sensors.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.8
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• pp.812-822
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• 2004

This paper shows that carbon nanotubes can be applied to a nanopipette. Nano space in atomic force microscope multi-wall carbon nanotube tips is filled with molecules and atoms with charges and then, the tips can be applied to nanopipette when the encapsulated media flow off under applying electrostatic forces. Since the nano space inside the tips can be refilled, the tips can be permanently used in ideal conditions of no chemical reaction and no mechanical deformation. Molecular dynamics simulations for nanopipette applications demonstrated the possibility of nano-lithography or single-metallofullerene-transistor array fabrication.

• Coupled systems mechanics
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• v.3 no.4
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.