• Transactions of the Korean Society of Machine Tool Engineers
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• v.17 no.2
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• pp.45-50
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• 2008

Molecular flows inside a guide block in the OLED(organic luminescent emitting device) deposition process have been simulated using DSMC(direct simulation Monte Carlo) method. Because the organic materials are evaporated under vacuum, molecules flow at a high Knudsen number of the free molecular regime, where the continuum mechanics is not valid. A guide block is designed as a part of the linear cell source to transport the evaporated materials to a deposition chamber, When solving the flows, the inlet boundary condition is proved to affect significantly the whole flow pattern. Thus, it is proposed that the pressure should be specified at the inlet. From the analysis of the density distributions at the nozzle exit of the guide block, it is shown that the longer nozzle can emit molecules more straightly. Finally, a nondimensionalized mass flow profile is obtained by numerical experiments, where various nozzle widths and inlet pressures are tested.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.11 no.4
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• pp.306-313
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• 1998

To elucidate the liquid crystal(LC) molecules alignment mechanism, it is important to determine the molecular orientation of the rubbed polymer surface molecules that directly contact with LC molecules. In this work, the molecular orientation on a rubbed surface of polyimide (SE-3310, Nissan) film has been studied by polarized FTIR absorption spectroscopy. It has been found that molecular chain on the rubbed surface of polymide film are oriented along the rubbing direction and are tilted up on an average by 5.0$^{\circ}$. In the SHG(Second Harmonic Generation) measurement, the pretilt angle of molecular chain on the poylmide fim was 4.6$^{\circ}$ fro, the surface plane. And the pedit angle of liquid crystal (ZLI-2293, Merck) molecules measured by crystal rotation method was 5.4$^{\circ}$in the same rubbing condition.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.911-916
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• 2012

Ion selectivity in a simple cyclic peptide nanotube, composed of four cyclo[-(D-Ala-Glu-D-Ala-Gln)$_2-$] units, is investigated by calculating the PMF profiles of $Na^+$, $K^+$, and $Cl^-$ ions permeating through the peptide nanotube in water. The final PMF profiles of the ions obtained from the umbrella sampling (US) method show an excellent agreement with those from the thermodynamic integration (TI) method. The PMF profiles of $Na^+$ and $K^+$ display free energy wells while the PMF curve of $Cl^-$ features free energy barriers, indicating the selectivity of the cyclic peptide nanotube to cations. Decomposition of the total mean force into the contribution from each component in the system is also accomplished by using the TI method. The mean force decomposition profiles of $Na^+$ and $K^+$ demonstrate that the dehydration free energy barriers by water molecules near the channel entrance and inside the channel are completely compensated for by attractive electrostatic interactions between the cations and carbonyl oxygens in the nanotube. In the case of $Cl^-$, the dehydration free energy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to the high free energy barriers in the PMF profile. Calculations of the coordination numbers of the ions with oxygen atoms pertaining to either water molecules or carbonyl groups in the peptide nanotube reveal that the stabilization of the cations in the midplane regions of the nanotube arises from the favorable interaction of the cations with the negatively charged carbonyl oxygens.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.422-426
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• 2008

Hemodialysis graft coated with paclitaxel prevents stenosis; however, large initial burst release of paclitaxel causes many negative effects such as drug toxicity and inefficient drug loss. Therefore we developed and tested a novel coating method, double dipping, to provide controlled and sustained release of paclitaxel locally. Expanded polytetrafluoroethylene (ePTFE) grafts were dipped twice into a solution of several different paclitaxel concentrations. In vitro release tests of the double dipping method showed that early burst release could be somewhat retarded and followed by sustained release for a long time. We observed the effect of paclitaxel coating by double dipping in porcine model of arterio-venous (AV) grafts between the common carotid artery and the external jugular vein. 12 weeks after constructing AV grafts, cross sections of the graft venous anastomosis were obtained and analyzed. Paclitaxel coated ePTFE grafts by double dipping were observed to prevent neointimal hyperplasia and therefore reduced stenosis of the arteriovenous hemodialysis grafts, especially at the graft venous anastomosis sites. Our results demonstrate that second dipping of ePTFE graft, which was already coated once with paclitaxel, washes off the drug on a surface of the graft and affects the ratio of paclitaxel on the surface to that of the inner space, possibly by diffusion: thus the early burst of drug can be somewhat reduced.

• Asian-Australasian Journal of Animal Sciences
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• v.22 no.9
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• pp.1241-1247
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• 2009

A large number of branded chicken products exist in Japan, and in some cases, the breed of chicken is an important factor used to attract consumer interest in the retail product. In order to establish a simple method for verifying such breed claims we applied the amplified fragment length polymorphism (AFLP) technique to nine chicken breeds (White Cornish, Red Cornish, White Plymouth Rock, New Hampshire, Rhode Island Red, Barred Plymouth Rock, Hinaidori, Tosajidori, Tsushimajidori) to search for molecular markers able to discriminate chicken breeds. Three breed-specific single nucleotide polymorphisms (SNP) were identified, one for each of Hinaidori, Tosajidori, or New Hampshire. A total of 219 individuals from the nine breeds were analyzed using a specific PCR test for each of these SNP. The PCR tests made it possible to discriminate between the breeds of chickens to identify products from these three breeds. This PCR method provides an efficient method for the routine analysis and verification of certified chicken products.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.33 no.4
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• pp.57-62
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• 2005

Satellite contamination from back-scattered molecules has long been analyzed using the BGK theory or the DSMC technique which are rather inefficient in that they are complicated or take a long time in the analysis. This study presents a new technique of estimating the back-scattering contamination, which is very simple and easy to use like the view factor method and also very accurate. This method, called the modified view factor method, is equivalent to the DSMC in so far as the molecular thermal velocity is much smaller than the satellite velocity and the mean free path much longer than the satellite.

• Journal of the Korea Institute of Military Science and Technology
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• v.13 no.1
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• pp.156-163
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• 2010

A nonequilibrium molecular dynamics(NEMD) simulation method is developed and applied to study shock waves propagating through argon gas. In this simulation method, shock waves are generated by pushing a piston at a constant speed from one side of a simulation box filled with argon molecules. A linear relationship between piston speeds and shock speeds is observed. Thermodynamic properties including density, temperature, and pressure before and after the shock front are obtained from the simulations and compared with the well-known Rankine-Hugoniot equations based on ideal gases. The comparison shows an excellent agreement, indicating that this NEMD simulation method can be employed to investigate various physical properties of shock waves further.

• Macromolecular Research
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• v.17 no.11
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• pp.829-841
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• 2009

This study introduces a specified group-contribution method for predicting the phase equilibria in polymer solutions. The method is based on a modified double lattice model developed previously. The proposed model includes a combinatorial energy contribution that is responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, a polar force and specific energy contribution. Using the group-interaction parameters obtained from data reduction, the solvent activities for a large variety of mixtures of polymers and solvents over a wide range of temperatures can be predicted with good accuracy. This method is simple but provides improved predictions compared to those of the other group contribution methods.

• Korean Chemical Engineering Research
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• v.47 no.6
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• pp.747-754
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• 2009

In this study, adsorption isotherms of o-DCB(ortho-dichlorobenzene) on an activated carbon heated at $1000^{\circ}C$ for 24 hours were obtained by experiment and were predicted by using molecular simulation. The initial molecular structure of the activated carbon was designed on the basis of its molecular formula and functional groups ratio measured experimentally. Then, the molecular structure was optimized using the COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies) force field. The particle porosity, specific surface area, and particle density obtained from the optimized molecular structure of activated carbon were compared with those experimental data. The errors between experimental data and simulation results of the particle porosity, specific surface area, and particle density were shown as 7.6, 3.8, and 2.8%, respectively. Adsorption isotherms constants of o-DCB are calculated by the GCMC(grand canonical Monte Carlo) method in the optimized molecular structure of activated carbon. The simulation result of the adsorption isotherms showed an error of under 3%, compared to that of experimental data. Adsorption isotherms, adsorption heat and pore diffusivity of 2,3,7,8-TCDD(tetrachlorodibenzo-p-dioxin) was finally obtained in the same molecular structure of the activated carbon as used for o-DCB. Thus, adsorption characteristics of persistent organic pollutants on activated carbon, which are not easy to experimentally evaluate, are predicted by the molecular simulation.

• BMB Reports
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• v.36 no.2
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• pp.179-184
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• 2003

Duchenne muscular dystrophy (DMD) is the most common hereditary neuromuscular disease. It is inherited manifestations. In some rare cases, the disease can also be manifested in females. The aim of the present study was to determine the molecular alteration in two cases of nonrelated DMD symptomatic carriers with no previous history of DMD. Multiplex PCR is commonly used to search for deletion in the DMD gene of affected males. This method could not be used in females because the normal X chromosome masks the deletion of the mutated one. Therefor, we used a set of seven highly polymorphic dinucleotide $(CA)_n$ repeat markers that lie within the human dystrophin gene. The deletions were evidenced by hemizygosity of the loci under study. We localized a deletion in the locus 7A (intron 7) on the maternal X chromosome in one case, and a deletion in the region of introns 49 and 50 on the paternal X chromosome in the other. The use of microsatellite genotyping within the DMD gene enables the detection of the mutant allele in female carriers. It is also a useful method to provide DMD families with more accurate genetic counseling.