• 한국진공학회지
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• 제4권S1호
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• pp.190-195
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• 1995

The feature scale model for selective chemical vapor deopsition process was proposed and the simulation was performed to study the selectivity and uniformity of deposited thin film using Monte Carlo method and string algorithm. The effect of model parameters such as sticking coefficient, aspect ratio, and surface diffusion coefficient on the deposited thin film pattern was improved for lower sticking coefficient and higher aspect ratio. It was revealed that the selectivity loss ascrives to the surface diffusion. Different values of sticking coefficients on Si and on SiO2 surface greatly influenced the deopsited thin film profile. In addition, as the lateral wall angle decreased, the selectively deposited film had improved uniformity except the vicinity of trench wall. The optimum eondition for the most flat selective film deposition pattern is the case with low sticking coefficient and slightly increased surface diffusion coefficient.

• Korean Membrane Journal
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• 제6권1호
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• pp.30-36
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• 2004

The gas permeation performance of commercially available polyetherimide (Ultem$\^$/) is simulated by means of molecular dynamics methods. By the observation of trajectory, long distance hopping of gas molecules is needed to transverse from top to bottom of membrane. Two possibilities mechanism of diffusion phenomena through glassy polymers can be issued. Diffusion coefficients were calculated by Einstein relation equation. In solubility simulation, the value of the constants C'$\_$H/ and b for O$_2$ at 300 K were calculated. The diffusion and solubility coefficient of He for PEI were simulated in this simulation work. the permeability coefficient is 9.88 Barrer. This value is closed to experimental value of 9.4 Barrer.

• Bulletin of the Korean Chemical Society
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• 제20권11호
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• pp.1323-1328
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• 1999

Interdiffusion between two partially miscible polymers of similar chemical structures with different molecular weights is characterized theoretically by using the reptation model for the interdiffusion. This model provides more reliable results than the early Rouse model for same molecular weights, compared with the experiments. Furthermore, by introducing the molecular weight ratio R into the reptation model, we can see the dynamic effect of molecular weight on the diffusion behaviors of the asymmetric system. Near the critical point the diffusion behaviors of asymmetric binary polymer mixtures are well characterized by the interfacial width W(t), the mass transport M(t) for the different values of the Flory Χ parameter and different molecular weight ratios ofpolymers of the diffusion couple. These two quantities and composition profiles by this model give betteragreement with experiments.

• 대한화학회지
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• 제42권1호
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• pp.22-27
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• 1998

여러 가지 용매에서 N,N-dimethylaniline에 의한 coumarin 153과 coumarin 481분자의 형광소광효과를 조사하였다. 소광속도상수와 분자의 확산속도상수간의 관계로부터 소광과정이 분자의 확산과 어느정도 상호연관성을 갖고 있음을 알 수 있었다. slip boundary조건 보다stick boundary 조건을 적용하였을 때 분자확산 속도상수와 실험적인 소광속도상수와의 차이가 작게 나타났다. cyclohexane 과 같은 비극성용매에서의 소광속도 상수는 이론적인 확산속도상수 값과 오차범위 내에서 거의 일치하였으나 acetonitrile과 같은 극성용매에서는 소광속도상수는 확산속도상수보다 일관되게 작게 나타났다. 이것은 coumarin 분자의 형광소광이 분자간 확산에 의한 충돌 뿐만 아니라 분자내 전하분리와 같은 과정에 의해서도 진행되는 것으로 해석할 수 있다.

• Bulletin of the Korean Chemical Society
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• 제5권6호
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• pp.249-253
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• 1984

Mutual diffusion coefficients of choline chloride were determined by using the diaphragm cell method in aqueous solutions of chondroitin sulfate A at $25^{\circ}C$. The diffusion coefficients of choline chloride in 0.1g/100ml, 0.5g/100ml and 1g/100ml respectively of chondroitin sulfate solutions were compared with those of binary systems of water-choline chloride. At low concentrations, the diffusion coefficients of the choline chloride in the presence of chondroitin sulfate were significantly smaller than the values obtained in the absence of chondroitin sulfate, indicating a strong interaction between these solutes. The effect of this interaction on the diffusion of choline ion is largest at higher chondroitin sulfate concentrations and at lower choline chloride concentrations. The influence of chondroitin sulfate is overcome at higher choline chloride concentrations. Self-diffusion coefficients of choline ion in the presence of chondroitin sulfate are also obtained. Excellent agreements were obtained between the experimental data and the calculated values obtained by using the Manning's equations. These observations suggest that the interaction between choline chloride and chondroitin sulfate involves primarily a long range electrostatic effect and there is no appreciable "condensation" or binding of choline ion to the chondroitin sulfate.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.469-472
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• 2012

Intensity modulated photocurrent spectroscopy and intensity modulated photovoltage spectroscopy were investigated to measure the dynamic response of charge transfer and recombination in the standard, $TiCl_4$-treated and the combined scattering layer electrode dye-sensitized solar cells (DSSCs). IMPS and IMVS provided transit time ($\tau_n$), lifetime ($\tau_r$), diffusion coefficient ($D_n$) and effective diffusion length ($L_n$). These expressions are derived that generation, collection, and recombination of electrons in a thin layer nanocrystalline DSSC under conditions of steady illumination and with a superimposed small amplitude modulation. In this experimental, IMPS/IMVS showed that the main effect of $TiCl_4$ treatment is to suppress the recombination of photogenerated electrons, thereby extending their lifetime. And the Diffusion coefficient of combined scattering layer electrode is $6.10{\times}10^{-6}$ higher than that of the others, resulting in longer diffusion length.

• Bulletin of the Korean Chemical Society
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• 제32권6호
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• pp.2039-2044
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• 2011

A semi-continuous and automated method for quantifying atmospheric ammonia at the parts per billion level has been developed. The instrument consists of a high efficiency diffusion scrubber, an electrolytic on-line anion exchange device, and a conductivity detector. Water soluble gases in sampled air diffuse through the porous membrane and are absorbed in an absorbing solution. Interferences are eliminated by using an anion exchange devises. The electrical conductivity of the solution is measured without chromatographic separation. The collection efficiency was over 99%. Over the 0-200 ppbv concentration range, the calibration was linear with $r^2$ = 0.99. The lower limit of detection was 0.09 ppbv. A parallel analysis of Seoul air over several days using this method and a diffusion scrubber coupled to an ion chromatography system showed acceptable agreement, $r^2$ = 0.940 (n = 686). This method can be applied for ambient air monitoring of ammonia.

• Advances in environmental research
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• 제4권3호
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• pp.183-196
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• 2015

Migration of leachate generated through embankment of construction waste soil (CWS) in low-lying areas was studied through physical and chemical analysis. A leachate solution containing soluble cations from CWS was found to have a pH above 9.0. To determine the distribution coefficients in the alkali solution, column and migration tests were conducted in the laboratory. The physical and chemical properties of CWS satisfied environmental soil criteria; however, the pH was high. The effective diffusion coefficients for CWS ions fell within the range of $0.725-3.3{\times}10^{-6}cm^2/s$. Properties of pore water and the amount of undissolved gas in pore water influenced advection-diffusion behavior. Contaminants migrating from CWS exhibited time-dependent concentration profiles and an advective component of transport. Thus, the transport equations for CWS contaminant concentrations satisfied the differential equations in accordance with Fick's 2nd law. Therefore, the migration of the contaminant plume when the landfilling CWS reaches water table can be predicted based on pH using the effective diffusion coefficient determined in a laboratory test.

• Computers and Concrete
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• 제4권4호
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• pp.273-284
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• 2007

The paper considers a theoretical model for the study of the process of transfer of sulfate ions in saturated porous media - mineral composites. In its turn, the model treats diffusion of sulfate ions into cement based composites, accounting for simultaneous effects such as filling of micro-capillaries with ions and chemical products and liquid push out of them. The proposed numerical algorithm enables one to account for those simultaneous effects, as well as to model the diffusive behavior of separate sections of the considered volume, such as inert fillers. The cases studied illustrate the capabilities of the proposed model and those of the algorithm developed to study diffusion, considering the specimen complex configuration. Computations show that the theoretical assumptions enable one to qualitatively estimate the experimental evidence and the capabilities of the studied composite. The results found can be used to both assess the sulfate corrosion in saturated systems and predict and estimate damage of structures built of cement-based mineral composites.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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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.