• Proceedings of the Korean Fiber Society Conference
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• 1998.10a
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• pp.410-413
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• 1998

Since early of 1980's, high. performance fiber has been developed by processing of ultrahigh molecular weight polyethylene(UHMWPE). UHMWPE fibers have high strength high modulus and excellent impact properties due to the strong C-C bond. Furthermore, the specific gravity of UHMWPE fibers is less than 1.0g/$\textrm{cm}^2$, which makes it possible to produce composites that combine good mechanical properties with low specific mass. (omitted)

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1469-1478
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• 2014

Use of acetonitrile in electrolytes promotes better operation of supercapacitors. Recent efforts show that electrolytes containing acetonitrile can also function in a wide range of operating temperatures. Therefore, this paper addresses the dielectric relaxation processes, structure and dynamic properties of the bulk acetonitrile at various temperatures. Systems of acetonitrile were modeled using canonical ensemble and simulated by employing Molecular Dynamics method. Results show that interactions among the molecules were correlated within a cut-off radius while parallel and anti-parallel arrangements are observed beyond this radius at relatively high and low temperatures respectively. Furthermore, effects of C-C-N and C-H bending modes were greatly appreciated on the power spectral density of time rate change of dipole-dipole correlations whereas frequency shifts were observed on all modes at the lowest temperature under consideration. Linear variations with temperature were depicted for reorientation times and self-diffusion coefficients. Shear viscosity was also computed with a good accuracy within a certain range of the temperature as well.

• Interaction and multiscale mechanics
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• v.1 no.2
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• pp.303-315
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• 2008

In this paper, thermodynamical properties of crystalline silicon under strain are calculated using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method developed by Frenkel and Ladd (1984). To account for quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by using the corresponding energy deviation between the classical and quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.

• Transactions on Electrical and Electronic Materials
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• v.4 no.1
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• pp.1-6
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• 2003

We have studied the size confinement effect on the properties of melting-like transition of small icosahedral copper clusters using a classical molecular dynamics simulation based on a well fitted empirical potential. We investigated the caloric curves of icosahedron nanoclusters and the significant depression in the melting temperatures of the copper nanoclusters was compared with that of the bulk copper. A structural transitions from decahedral to icosahedral shapes were shown. As the cluster size increased, the melting temperature increased, and the latent heat increased but seem to be saturated. However, the specific heat was unrelated to the cluster size.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.857-862
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• 2009

We model lattice-mismatched group III-V semiconductor $In_{x}Ga_{1-x}$ alloys with the three-parameter anharmonic Kirkwood-Keating potential, which includes realistic distortion effect by introducing anharmonicity. Although the potential parameters were determined based on optical properties of the binary parent alloys InAs and GaAs, simulated dielectric functions, reflectance, and Raman spectra of alloys agree excellently with experimental data for any arbitrary atomic composition. For a wide range of atomic composition, InAs- and GaAs-bond retain their respective properties of binary parent crystals despite lattice and charge mismatch. It implies that use of the anharmonic Kirkwood-Keating potential may provide an optimal model system to investigate diverse and unique optical properties of quantum dot heterostructures by circumventing potential parameter searches for particular local structures.

• Current Applied Physics
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• v.18 no.11
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• pp.1352-1358
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• 2018

In recent years, one-dimensional (1D) magnetic nanostructures, such as magnetic nanorods and chains of magnetic nanoparticles have received great attentions due to the breadth of applications. Especially, magnetic nanorods has been opened an area of active research and applications in medicine, sensors, optofluidics, magnetic swimming, and microrheology since they possess the unique magnetic and geometric features. This study focuses on the molecular dynamics (MD) simulations of an infinitely long crystal ${\beta}-Fe_2O_3$ nanorod. To elucidate the structural properties and dynamics behavior of ${\beta}-Fe_2O_3$ nanorods, MD simulation is a powerful technique. The structural properties such as equation of state and radial distribution function of bulk ${\beta}-Fe_2O_3$ are performed by lattice dynamics (LD) simulations. In this work, we consider three main mechanisms affecting on deformation characteristics of a ${\beta}-Fe_2O_3$ nanorod: 1) temperature, 2) the rate of mechanical compression, and 3) the rate of mechanical torsion.

• Journal of the Korean Wood Science and Technology
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• v.48 no.3
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• pp.291-302
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• 2020

As the properties of the melamine-urea-formaldehyde (MUF) resins were changing during their storage time, this study investigated the impacts of the synthesis method and melamine content of the MUF resins on the pH, apparent viscosity, molecular weights, and crystallinity to estimate these properties over storage times of up to 30 days. Melaminesat three addition levels (5, 10, and 20 wt% based on the resin solids) were simultaneously reacted with urea and formaldehyde (MUF-A resins), while those at the same addition levels were first reacted with formaldehyde and then with urea(MUF-B resins). The pH values of the MUF-A and MUF-B resins decreased linearly as the storage time increased; the apparent viscosity increased linearly for the low melamine contents (5% and 10%) but increased exponentially for 20%. As anticipated, the molecular weights (Mw and Mn) increased linearly with the storage time, with a steeper increase in the Mw of the MUF-B resins compared with that of the MUF-A resins. The crystallinity of the two resin types decreased with storage time at higher melamine content. The relationships between these properties and the storage time made it possible to estimate the property changes in these resins synthesized by the different synthesis methods and melamine contents; this could help predict the properties of such resins in the industry during their storage.

• Membrane Journal
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• v.7 no.1
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• pp.15-21
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• 1997

Carbon molecular sieve (CMS) membranes were synthesized by the pyrolysis of polymeric precursors. The CMS materials had oxygen-nitrogen selectivities much higher than those observed for the polymeric precursors. Typically molecular sieving materials have diffusion selectivities much higher than polymeric materials. This has been identified as a result of higher entropic selectivity of the molecular sieving materials. A study of the development of molecular sieving properties as the polymeric precursor is pyrolyzed into a CMS material will offer us an insight into polymeric molecular structures needed for enhanced entropic selectivity membrane materials.

• Interaction and multiscale mechanics
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• v.5 no.2
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• pp.115-129
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• 2012

Nanowires (NWs) have attracted intensive researches owing to the broad applications that arise from their remarkable properties. Over the last decade, immense numerical studies have been conducted for the numerical investigation of mechanical properties of NWs. Among these numerical simulations, the molecular dynamics (MD) plays a key role. Herein we present a brief review on the current state of the MD investigation of nanowires. Emphasis will be placed on the FCC metal NWs, especially the Cu NWs. MD investigations of perfect NWs' mechanical properties under different deformation conditions including tension, compression, torsion and bending are firstly revisited. Following in succession, the studies for defected NWs including the defects of twin boundaries (TBs) and pre-existing defects are discussed. The different deformation mechanism incurred by the presentation of defects is explored and discussed. This review reveals that the numerical simulation is an important tool to investigate the properties of NWs. However, the substantial gaps between the experimental measurements and MD results suggest the urgent need of multi-scale simulation technique.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1491-1494
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• 2014

High-crystallinity poly(3-hexylthiophene) (P3HT) thin films were prepared by aging the precursor solutions, prepared using a good solvent, chloroform, at low temperatures prior to spin-casting. Lower solution temperatures significantly improved the molecular ordering in the spin-cast P3HT films and, therefore, the electrical properties of field-effect transistors prepared using these films. Solution cooling enhanced the electrical properties by shifting the P3HT configuration equilibrium away from random coils and toward more ordered aggregates. At room temperature, the P3HT molecules were completely solvated in chloroform and adopted a random coil conformation. Upon cooling, however, the chloroform poorly solvated the P3HT molecules, favoring the formation of ordered P3HT aggregates, which then yielded more highly crystalline molecular ordering in the P3HT thin films produced from the solution.