• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.12
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• pp.30-40
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• 1998

We have calculated ultra-low energy silicon-self ion implantations and silicon damages through classical molecular dynamics simulation using empirical potentials. We tested whether the recently developed Environment-Dependent Interatomic Potential(EDIP) was suitable for ultra low energy ion implantation simulation, and found that point defects formation energies were in good agreement with other theoretical calculations, but the calculated vacancy migration energy was overestimated. Most of the damages that are produced by collision cascades are concentrated into amorphous-like pockets. Also, We upgraded MDRANGE code for silicon ion implantation process simulation. We simulated ultra-low energy boron ion implantation, 200eV, 500eV, and 1000eV respectively, and calculated boron profiles with silicon substrate temperature and tilt angle. We investigated that below 1000eV, channeling effect must be considered.

• Journal of the Korean Vacuum Society
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• v.12 no.1
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• pp.25-34
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• 2003

Deposition behavior of hard amorphous carbon film was investigated by molecular dynamic simulation using Tersoff potential which was suggested for the interaction potential between carbon atoms. When high energy carbon atoms were collided on diamond (100) surface, dense amorphous carbon film could be obtained. Physical properties of the simulated carbon film were compared with those of the film deposited by filtered cathodic arc process. As in the experimental result, the most diamond-like film was obtained at an optimum kinetic energy of the incident carbon atoms. The optimum kinetic energy was 50 eV, which is comparable to the experimental observation. The simulated film was amorphous with short range order of diamond lattice. At the optimum kinetic energy condition, we found that significant amount of carbon atom were placed at a metastable site of distance 2.1 $\AA$. By melting and quenching simulation of diamond lattice, it was shown that this metastatic peak is Proportional to the quenching rate. These results show that the hard and dense diamond-like film could be obtained when the localized thermal spike due to the collision of high energy carbon atom can be effectively dissipated to the lattice.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.20 no.5
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• pp.232-236
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• 2010

Silicon carbide (SiC) ceramics are widely used in the application of high-temperature structural devices due to their light weight as well as superior hardness, fracture toughness, and temperature stability. In this paper, we employed classical molecular dynamics simulations using Tersoff's potential to investigate the elastic constants of the SiC crystal at high temperature. The stress-strain characteristics of the SiC crystal were calculated with the LAMMPS software and the elastic constants of the SiC crystal were analyzed. Based on the stress-strain analysis, the SiC crystal has shown the elastic deformation characteristics at the low temperature region. But the slight plastic deformation behavior was shown as applied the high strain over $1,000^{\circ}C$. Also the elastic constants of the SiC crystal were changed from about 475 GPa to 425 GPa as increased the temperature to $1,250^{\circ}C$.

• Composites Research
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• v.31 no.6
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• pp.371-378
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• 2018

In this study, the thermoelastic properties of poly lactic acid (PLA) based nanocomposites are predicted by molecular dynamics (MD) simulation and a micromechanics model. The stereocomplex mixed with L-lactic acid (PLLA) and D-lactic acid (PDLA) is modeled as matrix phase and a single walled carbon nanotube is embedded as reinforcement. The glass transition temperature, elastic moduli and thermal expansion coefficients of pure matrix and nanocomposites unit cells are predicted though ensemble simulations according to the hydrolysis. In micromechanics model, the double inclusion (D-I) model with a perfect interface condition is adopted to predict the properties of nanocomposites at the same composition. It is found that the stereocomplex nanocomposites show prominent improvement in thermal stability and interfacial adsorption regardless of the hydrolysis. Moreover, it is confirmed from the comparison of MD simulation results with those from the D-I model that the interface between CNT and the stereocomplex matrix is slightly weak in nature.

• Tribology and Lubricants
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• v.38 no.5
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• pp.199-204
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• 2022

This paper presents a numerical investigation of the influence of water molecule thickness on frictional behavior at the nanoscale using molecular dynamics simulation. Three different models, comprising water thin films of various thicknesses, were built, and indentation and sliding simulations were performed using the models. Various normal loads were applied by indenting the Si tip on the water film for the sliding simulation to evaluate the interplay between the water thin film thickness and the normal load. The results of the simulations showed that the friction force generally increased with respect to the normal load and thickness of the water thin film. The friction coefficient varied with respect to the normal load and the water film thickness. The friction coefficient was the smallest under a moderate normal force and increased with decreasing or increasing normal loads. As the water film became thicker, the contact area between the tip and water film became larger. Under well-lubricated conditions, the friction force was proportional to the contact area regardless of the water film thickness. As the normal force increased above a critical condition, the water molecules beneath the Si tip spread out; thus, the film could not provide lubrication. Consequently, the substrate was permanently deformed by direct contact with the Si tip, while the friction force and friction coefficient significantly increased. The results suggest that a thin water film can effectively reduce friction under relatively low normal load and contact pressure conditions. In addition, the contact area between the contacting surfaces dominates the friction force.

• Membrane Journal
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• v.32 no.1
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• pp.57-65
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• 2022

Recently, computer simulation research has been rapidly increasing due to the development of computer and software technology. In particular, various computational simulation results related to polymers, which were previously limited by problems of the number of atoms and model size, are being published. In this study, a study was conducted to analyze the mechanical properties, one of the important properties for using a polymer material as a membrane, using molecular dynamics (MD) simulation. To this end, polyethylene (PE) and polystyrene (PS), which are commercial polymer materials with widely reported related properties, were selected as polymer models and the tensile properties of each polymer were compared through the difference in main chain length. Through the density, radius of gyration, and scattering analysis, it was found that the model produced in this study was in good agreement with the mechanical property trends obtained in the actual experiment. It is expected to enable the prediction of mechanical properties of various polymer materials for membrane fabrication.

• Membrane Journal
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• v.33 no.6
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• pp.447-453
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• 2023

The performance of computer systems and the development of various computer simulation programs have made it possible to analyze chemical systems composed of more complex elements, and accordingly, research using molecular dynamics simulation is being actively conducted. Research on calculating the gas permeation characteristics of polymer membranes by molecular dynamics, which was previously conducted mainly through experiments, is receiving attention for gas barrier membranes used in food packaging and pharmaceuticals. Recently, there has been a report that a gas barrier effect appears when a coating film is made using silk fibroin, and in this study, a study was conducted using molecular dynamics simulation to confirm whether an oxygen barrier effect appears when a composite film is made using silk fibroin. We built a single model, calculated the gas permeation characteristics, and compared it with the experimental value to confirm that the model reflects the actual experimental results. Actual composite membrane models were then built and the gas movement path within the polymer was analyzed. As a result, oxygen molecules were found that they could not pass through and was blocked in the fibroin region. Therefore, the composite membrane with silk fibroin has excellent oxygen barrier property and is expected to be useful in food packaging, etc.

• Bulletin of the Korean Chemical Society
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• v.32 no.11
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• pp.4011-4015
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• 2011

We explored the interpretation of the well-accepted correlation between the apparent peak maximum position shift and extent of molecular interactions, like hydrogen bonding and dipole-dipole interactions, based on the overlapped multiple band model. The simulation of two overlapped Lorentzian bands was carried out to interpret how the maximum position of a composite peak relates to the relative contributions of two species representing the different levels of molecular interactions, i.e., free (or very weekly bound) vs. strongly bound. To demonstrate the validity of our interpretation of the origin of the peak position shift, the temperaturedependent IR spectra of ethylene glycol were also analyzed. It was found through the analysis of simulated and experimental spectra that the apparent peak shift in certain case can be safely interpreted as the measure of the strength of hydrogen bonding. The result of this study gives a new insight to interpret molecular interactions probed by vibrational spectroscopy.

• KSII Transactions on Internet and Information Systems (TIIS)
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• v.15 no.8
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• pp.2923-2943
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• 2021

The double helix structure of DNA makes it diverse, stable and can store information with high density, and these characteristics are consistent with the requirements of molecular communication for transport carriers. In this paper, a specific structure of molecular communication system based on DNA length coding is proposed. Transmitter (Tx) adopts the multi-layer golden foil design to control the release of DNA molecules of different lengths accurately, and receiver (Rx) adopts an effective and sensitive design of nanopore, and the biological information can be converted to the electric signal at Rx. The effect of some key factors, e.g., the length of time slot, transmission distance, the number of releasing molecules, the priori probability, on channel capacity is demonstrated exhaustively. Moreover, we also compare the transmission capacity of DNA-based molecular communication (DNA-MC) system and concentration-based molecular communication (MC) system under the same parameter setting, and the peak value of capacity of DNA-MC system can achieve 0.08 bps, while the capacity of MC system remains 0.025 bps. The simulation results show that DNA-MC system has obvious advantages over MC system in saving molecular resources and improving transmission stability.

• Proceedings of the IEEK Conference
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• 2001.06b
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• pp.169-172
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• 2001

We have investigated the mechanical deformation of carbon nanotube using TBMD(tight-binding molecular dynamics) simulation. We have studied four carbon nanotubes, armchair (6, 6), (7, 7), (8, 8), and (9, 9) carbon nanotubes whose length were same. As a result of study, we have known that the nanotube's yield force increases with incresing their diameter. It is similar between (6, 6) and (8, 8) CNT's force-strain curves. Also force-strain curve between (7,7) and (9, 9) CNTs are nearly same.