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

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.32 no.12
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• pp.1047-1054
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• 2008

In this paper, the molecular dynamics (MD) simulations are performed with single-crystal copper blocks under simple shear and simple tension to investigate the effect of size and crystal orientation. There are many variances to give influences such as deformation path, temperature, specimen size and crystal orientation. Among them, the crystal orientation has a primary influence on the volume averaged stress. The numerical results show that the volume averaged shear stress decreases as the specimen size increases and as the crystal orientation changes from single to octal. Furthermore, the Schmid factor and yield stress for crystal orientation are evaluated by using the MD simulation on the standard triangle of stereographic projection.

• Journal of the Korean Vacuum Society
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• v.4 no.S2
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• pp.139-147
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• 1995

The mechanism of the ionized cluster beam deposition has been studied using Molecular Dynamics Simulation. The Embedded Atom Method(EAM) potential were used in the simulation. The impact of a Au95-cluster on Au(100) substrate was studied for the impact energies 0.15-10eV/atom. The dependency of the impact energy of cluster beam was observed. For the cluster energy impact of 10eV per atom, the defects on surface were created and the cluster embedded into substrate as an amorphous state. For the energy of 0.5eV per atom, the defect free homoepitaxial growth was observed and atomic scale nucleation was formated, which are in good agreement with experiment. Thus molecular dynamics simulation is very useful to study the mechanism of the ionized cluster beam deposition.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.17 no.5
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• pp.111-116
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• 2018

Thermal fusion bonding is a method to enclose open microchannels fabricated on polymer chips for use in lab-on-a-chip (LOC) devices. Polymethyl methacrylate (PMMA) is utilized in various biomedical-microelectromechanical systems (bio-MEMS) applications, such as medical diagnostic kits, biosensors, and drug delivery systems. These applications utilize PMMAs biochemical compatibility, optical transparency, and mold characteristics. In this paper, we elucidate both the conformational entanglement of PMMA molecules at the contact interfacial regime, and the qualitative nature of the thermal fusion bonding phenomena through systematic molecular dynamics simulations.

• Bulletin of the Korean Chemical Society
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• v.21 no.1
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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.

• YAKHAK HOEJI
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• v.60 no.2
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• pp.78-84
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• 2016

N-Phenylthiourea derivatives and catechol oxidase receptor complex was studied using molecular mechanics method. The starting structure was adopted from the protein databank and the calculation of energy minimization and molecular dynamics was performed with AMBER package. The molecular dynamics showed that the simulation time span of 20 ns was long enough to observe the interaction profile and stationary ligand-receptor configuration in the complex. The conformation of the ligand was related to the interaction to the receptor and the efficacy was also interpreted in this context.

• Bulletin of the Korean Chemical Society
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• v.20 no.5
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• pp.587-591
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• 1999

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.

• Advances in nano research
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• v.3 no.3
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• pp.143-168
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• 2015

Initiation of crack and its growth simulation requires accurate model of traction - separation law. Accurate modeling of traction-separation law remains always a great challenge. Atomistic simulations based prediction has great potential in arriving at accurate traction-separation law. The present paper is aimed at establishing a method to address the above problem. A method for traction-separation law prediction via utilizing atomistic simulations data has been proposed. In this direction, firstly, a simpler approach of common neighbor analysis (CNA) for the prediction of crack growth has been proposed and results have been compared with previously used approach of threshold potential energy. Next, a scheme for prediction of crack speed has been demonstrated based on the stable crack growth criteria. Also, an algorithm has been proposed that utilizes a variable relaxation time period for the computation of crack growth, accurate stress behavior, and traction-separation atomistic law. An understanding has been established for the generation of smoother traction-separation law (including the effect of free surface) from a huge amount of raw atomistic data. A new curve fit has also been proposed for predicting traction-separation data generated from the molecular dynamics simulations. The proposed traction-separation law has also been compared with the polynomial and exponential model used earlier for the prediction of traction-separation law for the bulk materials.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.160.2-160.2
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• 2014

Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.