• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.41 no.6
• /
• pp.429-434
• /
• 2017

A molecular-continuum hybrid method was developed to simulate microscale and nanoscale fluids where continuum fluidics cannot be used to predict Couette flow. Molecular dynamics simulation is used near the solid surface where the flow cannot be predicted by continuum fluidics, and Navier-Stokes equations are used in the other regions. Numerical simulation of Couette flow was performed using the hybrid method to investigate the effect of solid-liquid interaction and surface roughness in a nanochannel. It was found that the solid-liquid interaction and surface roughness influence the boundary condition. When the surface energy is low, slippage occurs near the solid surface, and the magnitude of slippage decreases with increase in surface energy. When the surface energy is high, a locking boundary condition is formed. The roughness disturbs slippage near the solid surface and promotes the locking boundary condition.

• Journal of the Korean Ceramic Society
• /
• v.47 no.6
• /
• pp.491-497
• /
• 2010

In this paper, we employed the classical molecular dynamics simulations using Tersoff's potential to calculate the elastic constants of the silicon carbide (SiC) crystal at high temperature. The elastic constants of the SiC crystal were calculated based on the stress-strain characteristics, which were drawn by the simulation using LAMMPS software. At the same time, the elastic constants of the SiC ceramics were measured at different temperatures by impulse excitation testing (IET) method. Based on the simulated stress-strain results, the SiC crystal showed the elastic deformation characteristics at the low temperature region, while a slight plastic deformation behavior was observed at high strain over $1,000^{\circ}C$ temperature. The elastic constants of the SiC crystal were changed from about 475 GPa to 425 GPa by increasing the temperature from RT to $1,250^{\circ}C$. When compared to the experimental values of the SiC ceramics, the simulation results, which are unable to obtain by experiments, are found to be very useful to predict the stress-strain behaviors and the elastic constant of the ceramics at high temperature.

• Journal of Photoscience
• /
• v.9 no.2
• /
• pp.134-137
• /
• 2002

PYP consists of a water-soluble apoprotein and 4-hydroxycinnamyl chromophore bound to Cys69 via thiolester linkage, Upon absorption of a photon, the photocycle is initiated, leading to formation of several photo-intermediates. Among them, M intermediate is important to understand the signal transduction mechanism of PYP, because it is a putative signaling state. As well known, the dynamics of a protein is closely correlated with the occurrence of its function. Here we report the results of IO ns molecular dynamics (MD) simulation for the M intermediate in aqueous solution and discuss the characteristic feature of this state from a viewpoint of structural fluctuation.

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

• Proceedings of the Korean Society for Technology of Plasticity Conference
• /
• 2003.10a
• /
• pp.347-354
• /
• 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
• /
• 2003.05a
• /
• pp.111-115
• /
• 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.

• Proceedings of the KSME Conference
• /
• 2007.05a
• /
• pp.502-505
• /
• 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.

• Journal of the Korean Society for Precision Engineering
• /
• v.14 no.3
• /
• pp.122-129
• /
• 1997

Machining technology has emerged to the point of performing atomic-scale fabrication. In tail paper atomic-scale machining characteristics are investigated by using Molecular Statics simulation method. The cutting model used in this work simulates machining with tools such as an AFM. It is shown that built-up edge formation and cutting forces depend on tool tip geometry. Also, the material flow during cutting is shown for various cutting conditions such as depth of cut, rake angle, and edge radius of tool.

• Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
• /
• 2004.11a
• /
• pp.83-89
• /
• 2004

In this paper, molecular dynamics simulations are performed to analyze the adhesion between a diamond mould and a copper substrate in diamond nanoimprint lithography. The diamond nanoimprint lithography process is simplified as punch-type nanoindentation. The copper substrates are assumed to monocrystalline and defect free and consist of $22500\~80000$ atoms depending on their dimension. The diamond moulds consist of 916 or 2414 atoms, which is assumed to be rigid. The consistent results lot the maximum normal force and the adhesion force are obtained regardless of the size of substrates and the adhesion hysteresis is shown in all cases. It is found that the friction acting on the sidewalls of the mould affects the adhesion significantly when the mould is released from the substrate.

• Advances in nano research
• /
• v.9 no.2
• /
• pp.83-90
• /
• 2020

This research investigates the effect of single walled carbon nanotubes (SWCNTs) dimensions in terms of diameter on the mechanical properties (longitudinal and transverse Young's modulus) of the simulated nanocomposites by molecular dynamics (MDs) method. MDs utilized to create nanocomposite models consisting of five case studies of SWCNTs with different chiralities (5, 0), (10, 0), (15, 0), (20, 0) and (25, 0) as the reinforcement and using polymethyl methacrylate (PMMA) as the common matrix. The results show that with increasing of SWCNTs diameter, the mechanical and physical properties increase. It is important that with the increasing of SWCNTs diameter, density, longitudinal and transverse Young's modulus, shear modulus, poisson's ratio, and bulk modulus of simulated nanocomposite from (5, 0) to (25, 0) approximately becomes 1.54, 3, 2, 1.43, 1.11 and 1.75 times more than (5, 0), respectively. Then to validate the results, the stiffness matrix is obtained by Materials studio software.