• Transactions of Materials Processing
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• v.21 no.6
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• pp.366-371
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• 2012

Atomistic simulations have become useful tools for exploring new insights in materials science, but the length and time scale that can be handled with atomistic simulations are seriously limiting their practical applications. In order to make meaningful quantitative predictions, atomistic simulations are necessarily combined with higher-scale modeling. The present research is thus concerned with the development of a multi-scale model and its application to the prediction of the mechanical properties of body-centered cubic(BCC) iron with an emphasis on the coupling of atomistic molecular dynamics with meso-scale discrete dislocation dynamics modeling. In order to achieve predictive multi-scale simulations, it is necessary to properly incorporate atomistic details into the meso-scale approach. This challenge is handled with the proposed hierarchical information passing strategy from atomistic to meso-scale by obtaining material properties and dislocation mobility. Finally, this fundamental and physics-based meso-scale approach is employed for quantitative predictions of the mechanical response of single crystal iron.

• Multiscale and Multiphysics Mechanics
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• v.1 no.4
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• pp.327-340
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• 2016

Poly(${\epsilon}$-caprolactone) (PCL) diol, with good biodegradation and biocompatibility, is one of the widely used soft segments (SSs) in composing bio-polyester-urethanes (Bio-PUs), which show great potential in both biomedical and tissue engineering applications. Properties of Bio-PUs are tunable by combining SS monomers with different molecular weights, structures, modifications, and ratio of components. Although numbers of research have reported many Bio-PUs properties, few studies have been done at the molecular scale. In this study, we use molecular dynamic (MD) simulation to construct atomistic models for two commonly used PCL diol SSs with different molecular weights 1247.58 Da and 1932.42 Da. We compare the simulation results by using two widely used classical force fields for organic molecules: Consistent Valence Force Field (CVFF) and CHARMM General Force Field (CGenFF), and discuss the validity and accuracy. Melt density, volume, polymer conformations, transition temperature, and mechanical properties of PCL diols are calculated and compared with experiments. Our results show that both force fields provide accurate predictions on the properties of PCL diol system at the molecular scale and could help the design of future Bio-PUs.

• Bulletin of the Korean Chemical Society
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• v.6 no.1
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• pp.45-50
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• 1985

The glass transition temperature, dynamic shear moduli, and bulk viscosities of PVC, filled with nickel particles, were investigated. The glass temperature of the composite increased with increasing filler concentration. The data were interpreted by assuming that the interaction between filler particles and the polymer matrix reduces molecular mobility and flexibility of the polymer chains in the vicinity of the interfaces. The relative modulus for the PVC/Ni composite system followed the Kerner equation. The relative viscosities were strongly temperature dependent and did not agree with the conventional viscosity predictions for suspensions. It is suggested that the filler has a twofold effect on the viscosity of the composite materials; one is due to its mechanical presence and the other is due to modification of part of the polymer matrix caused by interaction. This phenomenon is approximately bounded by Kerner's predictions for suspensions.

• Journal of the Korean Chemical Society
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• v.56 no.2
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• pp.195-200
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• 2012

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.

• Proceedings of the Membrane Society of Korea Conference
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• 1997.10a
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• pp.27-30
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• 1997

1. Introduction : Molecular diffusion of small molecules in polymers plays an important role in many areas where polymers are acting as barriers, and in separation processes, such as selective diffusion. Different applications of polymers have different requirements on their transport properties. Therefore, reliable predictions of diffusion coefficients for small molecules in polymeric materials could be a useful tool to design appropriate materials. For many years, the theories based on free-volume concepts have been widely used to correlate and predict diffusion behavior in polymer/solvent systems. In the theory derived by Vrentas and Duda, the empty space between molecules that is available for molecular transport, referred to as hole free-volume, is being redistributed. Molecular transport will occur only when a free-volume of sufficient size appears adjacent to a molecule and the molecule has enough energy to jump into this void. The diffusive jump is considered complete when the void left behind is closed before the molecule returns to its original position. In this paper, the Vrentas-Duda free-volume theory is presented and the methods to estimate free-volume parameters for predicting polymer/ solvent diffusion coefficients are described in detail.

• Journal of Hydrogen and New Energy
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• v.11 no.3
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• pp.127-136
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• 2000

Molecular dynamics simulations have been carried out to investigate the scattering and penetration properties of hydrogen ions with the normal incident angle to Ni (100) surface. The initial kinetic energies of hydrogen ions range from 100 to 1,600 eV. The simulation results are used to assess the applicabilities of theoretical predictions based on the binary collision approximation, and, in the high kinetic regime, theoretical results for scattering energies were shown to he a good agreement with molecular simulations. The angle dependencies on both scattering and penetration distributions were found in the longitudinal direction, but not in the azimuthal direction except for the high kinetic energy of 1,600 eV.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2325-2331
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• 2011

Human CDX1 and CDX2 genes play important roles in the regulation of cell proliferation and differentiation in the intestine. Hox genes clustered on four chromosomal regions (A-D) specify positional signaling along the anterior-posterior body axis, including intestinal development. Using glutathione S-transferase (GST) pulldown assays, molecular interaction measurements, and fluorescence measurements, we found that the homeodomains (HDs) of CDX1 and CDX2 directly interact with that of HOXD8 in vitro. CDX1 showed significant affinity for HOXD8, but CDX2 showed weak affinity for HOXD8. Thus far, three-dimensional structures of CDX1/2 and HOXD8 have not been determined. In this study, we developed a molecular docking model by homology modeling based on the structures of other HD members. Proteins with mutations in the HD of CDX1 (S185A, N190A, T194A, and V212A) also bound to the HD of HOXD8. Our study suggests that the HDs of CDX1/2 resemble those of HOXD8, and we provide the first insight into the interaction between the HDs of CDX1/2 proteins and those of HOXD8.

• Journal of Korean Vacuum Science & Technology
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• v.4 no.4
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• pp.112-121
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• 2000

The paper investigates electrical discharge properties in neon gas mixed with xenon. The breakdown temperature T$\sub$b/ and voltage V$\sub$b/ are obtained in terms of the gas mixture ratio X. It is shown that the breakdown voltage decreases, reaches the minimum value at X=0.02 and then increases again, as the mixture ratio X increases from zero to unity. Therefore, mixing the neon gas with a few percent of xenon is the most beneficial to reduce the breakdown voltage. Plasma density at breakdown in neon gas mixed with xenon is described in terms of the gas mixture ratio. The optimum value of mixture ratio for highest plasma density is found to be Xm=0.03. A preliminary experiment of AC-PDP is carried out for neon gas mixed with a few percent of xenon to verify some of the theoretical models. The experimental data agree qualitatively well with theoretical predictions.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.2
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• pp.38.1-38.1
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• 2021

Dust polarization depends on the physical and mechanical properties of dust, as well as the properties of local environments. To understand how dust polarization varies with grain mechanical properties and the local environment, in this paper, we model the wavelength-dependence polarization of starlight and polarized dust emission by aligned grains by simultaneously taking into account grain alignment and rotational disruption by radiative torques (RATs). We explore a wide range of the local radiation field and grain mechanical properties characterized by tensile strength. We find that the maximum polarization and the peak wavelength shift to shorter wavelengths as the radiation strength U increases due to the enhanced alignment of small grains. Grain rotational disruption by RATs tends to decrease the optical-near infrared polarization but increases the ultraviolet polarization of starlight due to the conversion of large grains into smaller ones. In particular, we find that the submillimeter (submm) polarization degree at 850㎛(P850) does not increase monotonically with the radiation strength or grain temperature (Td), but it depends on the tensile strength of grain materials. Our physical model of dust polarization can be tested with observations toward star-forming regions or molecular clouds irradiated by a nearby star, which have higher radiation intensity than the average interstellar radiation field. Finally, we compare our predictions of the P850-Td relationship with Planck data and find that the observed decrease of P850 with Td can be explained when grain disruption by RATs is accounted for, suggesting that interstellar grains unlikely to have a compact structure but perhaps a composite one. The variation of the submm polarization with U (or Td)can provide a valuable constraint on the internal structures of cosmic dust

• Korea-Australia Rheology Journal
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• v.13 no.1
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• pp.1-12
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• 2001

This paper describes the application of our recently developed two-phase model for flow-induced crystallization (FIC) to the simulation of fiber spinning and film blowing. 1-D and 2-D simulations of fiber spinning include the combined effects of (FIC), viscoelasticity, filament cooling, air drag, inertia, surface tension and gravity and the process dynamics are modeled from the spinneret to the take-up roll device (below the freeze point). 1-D model fits and predictions are in very good quantitative agreement with high- and low-speed spinline data for both nylon and PET systems. Necking and the associated extensional softening are also predicted. Consistent with experimental observations, the 2-D model also predicts a skin-core structure at low and intermediate spin speeds, with the stress, chain extension and crystallinity being highest at the surface. Film blowing is simulated using a "quasi-cylindrical" approximation for the momentum equations, and simulations include the combined effects of flow-induced crystallization, viscoelasticity, and bubble cooling. The effects of inflation pressure, melt extrusion temperature and take-up ratio on the bubble shape are predicted to be in agreement with experimental observations, and the location of the frost line is predicted naturally as a consequence of flow-induced crystallization. An important feature of our FIC model is the ability to predict stresses at the freeze point in fiber spinning and the frost line in film blowing, both of which are related to the physical and mechanical properties of the final product.l product.