• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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• pp.1912-1915
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• 2007

The disjoining pressure is critical in modeling the transport phenomena in small scales. They are very useful in characterizing the non-continuum effects that are not negligible in heat and mass transports in the film of less than submicro-scales. We present he disjoining pressure of thin film absorbed on solid substrate using Molecular Dynamics Simulation (MD). The disjoining pressure with respect to the film thickness is accurately calculated in the resolution of a molecular scale. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system like molecular diameter and intermolecular interaction. Also, the MD results are compared with those based on the macroscopic approximation of the slab-like density profile. Significant discrepancy is observed when the effective film thickness is less than several molecular diameter

• 대한기계학회논문집B
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• 제33권2호
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• pp.101-106
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• 2009

The disjoining pressure is an important physical property in modeling the small-scale transport phenomena on thin film. It is a very useful definition in characterizing the non-continuum effects that are not negligible in heat and mass transport of the film thinner than submicro-scales. We present the calculated values of disjoining pressure of He, Kr and Xe thin films absorbed on graphite substrate using Molecular Dynamics Simulation (MD). The disjoining pressure is accurately calculated in the resolution of a molecular scale of the film thickness. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system such as molecular diameter and intermolecular interaction parameters. The MD results are also compared with those based on the continuum approximation of the slab-like density profile and the results on other novel gases in the previous study. The discrepancies of the continuum model with MD results are shown in all three configurations and discussed in the view point of molecular features.

• 한국정밀공학회:학술대회논문집
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• 한국정밀공학회 2003년도 춘계학술대회 논문집
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• pp.1182-1185
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• 2003

Recently, the research of the nano technology has been done on a lot of area over the world. Especially, the interest of them is much higher for semiconductor companies and other super accuracy processing area. In this thesis, we have approached the characteristic of the tensile and bonding of copper, frequently used to nano wires, by molecular dynamics simulation. And the simulation was done by EAM, Embedded Atom Method which has the most highest accuracy for metal. Then the feature of copper at atom space is understood through the simulation of nano wire.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 춘계학술대회
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• pp.537-541
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• 2004

Molecular dynamics simulation of nanolithography by AFM is conducted to study nucleation of various defects, and their subsequent development and interactions as well. During nanolithography via AFM, dislocation loops are emitted along the top surface, and resourceful defect interactions such as, formation of voids chain via the motion of a jog, and creations of extended nodes and Lomer-Cottrell Lock are observed.

• Bulletin of the Korean Chemical Society
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• 제21권1호
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• pp.93-96
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• 2000

A diffusion-influenced pseudo-first order reversible reaction A + B ⇔C + B is investigated by the molecular dynamics (MD) simulation method. Theoretical finding that the temporal evolution of reactants [conditional probabilities] in the reversible system can be expressed by the irreversible survival probability with an effective rate parameter is confirmed even in the presence of solvent particles. We carry out molecular dynamics simulations for both the irreversible and the reversible cases to evaluate the survival and the conditional probabilities for each cases. When the resultant irreversible survival probability is inserted into the proposed relation, the conditional probabilities given by the simulation are exactly reproduced.

• Bulletin of the Korean Chemical Society
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• 제20권11호
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• pp.1319-1322
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• 1999

Leucine zipper dynamically tunes the degree of bifurcation of the DNA binding segments in the basic region of the Fos-Jun bZIP complex. Molecular dynamics simulation indicated that site-specific mutagenesis of conserved leucine residues inside the leucine zipper domain caused the change of dynamic behavior of the basic region, and efficient DNA binding occurs only within a certain range of distance between the two DNA binding segments in the basic region. Distribution of α-helices in the hinge region is also suggested to influence the bifurcation of the DNA binding segments.

• Bulletin of the Korean Chemical Society
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• 제23권1호
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• pp.107-111
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• 2002

The OSS2 (Oj？me-Shavitt-Singer 2)[L. Oj？me et al., J. Chem. Phys. 109, 5547 (1998)] model for the solvated proton in water is examined for $H_2O,\;H_3O^+,\;H_5O_2^+,\;H_7O_3^+,\;and\;H_9O_4^-$ by molecular dynamics (MD) simulations. The equilibrium molecular geometries and energies obtained from MD simulations at 5.0 and 298.15 K agree very well with the optimized calculations.

• Interaction and multiscale mechanics
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• 제4권4호
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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.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2003년도 춘계학술대회논문집
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• pp.111-115
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• 2003

Nanoindentation is simply an indentation test in which the length scale of the penetration is measured in nanometres rather than microns or millimetres, the latter being common in conventional hardness tests. Three-dimensional molecular dynamics simulations have been conducted to evaluate the nanoindentation test. Molecular dynamics simulations were carried out on single crystal copper by varying crystal orientations to investigate nano-behavior of material beneath an indenter in nanoindentation. Morse potential function was used as an interatomic force between indenter and thin film. The result of the simulation shows that crystal orientation significantly influenced the slip system, dislocation nucleation and dislocation behavior.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.502-505
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• 2007

PMMA has been extensively adopted in Nano Imprint Lithography(NIL). PMMA nano-structures experience severe mechanical load and deformation during NIL process, and understanding its mechanical behavior is very important in designing and optimizing NIL process. One of the most promising techniques for characterizing the mechanical behavior of nano structures is nano pillar compression test. In this study, the mechanical behaviors of PMMA pillars during compression test are analyzed using Molecular Dynamics. Two methods for simulation of PMMA nano pillars are proposed. The stress-strain relationship of nano-scale PMMA structure is obtained based on CVFF(Covalent Valence Force Fields) potential and the dependency of the applied strain rate on the stress-strain relationship is analyzed. The obtained stress-strain relationships can be useful in simulating nano-scale PMMA structures using Finite Element Method(FEM) and understanding the experimental results obtained by compression test of PMMA nano pillars.