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원용선,윤병준 ( Yong Sun Won,Byung Jun Yoon ) 한국화학공학회 1996 Korean Chemical Engineering Research(HWAHAK KONGHA Vol.34 No.1
A method is developed to compute the electrostatic interaction energy of charged colloidal particles in a concentrated aqueous dispersion. The linearized Poisson-Boltzmann equation is used for the potential distribution with the assumption of low particle potential. The boundary element method is used to solve the integral representation of the linearized Poisson-Boltzmann equation under the condition of constant surface potential or constant surface charge density. The method is successfully tested for the system of two spherical particles for which the analytical solution is available. We apply the boundary element method to the systems of three spherical particles, FCC lattice, and BCC lattices. The results show that the pairwise additivity assumption is not good for strongly interacting particles. In addition, by comparing the electrostatic interaction energies of the FCC and BCC lattices at given concentrations, we may explain the possibility of the phase transition between the two phases.
일메나이트 중 철의 선택적 염화와 선광된 TiO<sub>2</sub>의 추가 염화반응에 대한 글로벌 피팅함수
정동규,원용선,김용하,정은진,송덕용,Chung, Dong-Kyu,Won, Yong Sun,Kim, Yong-Ha,Jung, Eun-Jin,Song, Duk-Yong Materials Research Society of Korea 2019 한국재료학회지 Vol.29 No.7
Global fitting functions for Fe-selective chlorination in ilmenite($FeTiO_2$) and successive chlorination of beneficiated $TiO_2$ are proposed and validated based on a comparison with experimental data collected from the literature. The Fe-selective chlorination reaction is expressed by the unreacted shrinking core model, which covers the diffusion-controlling step of chlorinated Fe gas that escapes through porous materials of beneficiated $TiO_2$ formed by Fe-selective chlorination, and the chemical reaction-controlling step of the surface reaction of unreacted solid ilmenite. The fitting function is applied for both chemical controlling steps of the unreacted shrinking core model. The validation shows that our fitting function is quite effective to fit with experimental data by minimum and maximum values of determination coefficients of $R^2$ as low as 0.9698 and 0.9988, respectively, for operating parameters such as temperature, $Cl_2$ pressure, carbon ratio and particle size that change comprehensively. The global fitting functions proposed in this study are expressed simply as exponential functions of chlorination rate(X) vs. time(t), and each of them are validated by a single equation for various reaction conditions. There is therefore a certain practical merit for the optimal process design and performance analysis for field engineers of chlorination reactions of ilmenite and $TiO_2$.
Group Contribution Method 및 Support Vector Regression 기반 모델을 이용한 방향족 화합물 물성치 예측에 관한 연구
강하영,오창보,원용선,유준,이창준,Kang, Ha Yeong,Oh, Chang Bo,Won, Yong Sun,Liu, J. Jay,Lee, Chang Jun 한국안전학회 2021 한국안전학회지 Vol.36 No.1
To simulate a process model in the field of chemical engineering, it is very important to identify the physical properties of novel materials as well as existing materials. However, it is difficult to measure the physical properties throughout a set of experiments due to the potential risk and cost. To address this, this study aims to develop a property prediction model based on the group contribution method for aromatic chemical compounds including benzene rings. The benzene rings of aromatic materials have a significant impact on their physical properties. To establish the prediction model, 42 important functional groups that determine the physical properties are considered, and the total numbers of functional groups on 147 aromatic chemical compounds are counted to prepare a dataset. Support vector regression is employed to prepare a prediction model to handle sparse and high-dimensional data. To verify the efficacy of this study, the results of this study are compared with those of previous studies. Despite the different datasets in the previous studies, the comparison indicated the enhanced performance in this study. Moreover, there are few reports on predicting the physical properties of aromatic compounds. This study can provide an effective method to estimate the physical properties of unknown chemical compounds and contribute toward reducing the experimental efforts for measuring physical properties.
수소불화탄소 및 수소염화불화탄소 냉매(R-134a, R-227ea, R-236fa, R-141b)를 이용한 가스 하이드레이트 형성에 관한 계산화학적 해석
김경민,안혜영,임준혁,이제근,원용선,Kim, Kyung Min,An, Hye Young,Lim, Jun-Heok,Lee, Jea-Keun,Won, Yong Sun 한국화학공학회 2017 Korean Chemical Engineering Research(HWAHAK KONGHA Vol.55 No.5
가스 하이드레이트 형성원리를 이용한 해수담수화는 이미 상용화된 역삼투 방식에 비하여 아직 실증화 단계이지만 그 공정이 비교적 단순하고 특히 냉매를 객체가스로 사용할 경우 아주 낮은 공정 온도가 필요하지 않아 에너지 소비량(thermal budget)이 향상될 가능성이 있기 때문에 여전히 많은 관심을 받고 있다. 따라서 본 연구에서는 수소불화탄소(HFC, hydrofluorocarbon) 및 수소염화불화탄소(HCFC, hydrochlorofluorocarbon) 계열의 냉매들을 객체가스로 한 가스 하이드레이트 형성 거동을 에너지적인 관점에서 해석하고자 하였고 이를 위해 밀도 범함수(DFT, density functional method) 이론을 기반으로 한 분자모델링을 도입하였다. 객체가스(guest gas)로 R-134a, R-227ea, R-236fa, R-141b를 선정하였으며 계산을 위하여 물 분자로 이루어진 $5^{12}$, $5^{12}6^2$, $5^{12}6^4$의 세가지 구조의 동공들(cavities)을 구성하였다. 동공, 객체가스, 그리고 객체가스가 삽입된 동공의 구조를 분자모델링을 이용하여 각각 최적화하였고 계산된 각 구조의 에너지로부터 동공과 객체가스의 결합에너지(binding energy)를 계산하였다. 마지막으로 결합에너지를 비교함으로써 어느 냉매가 가장 유리한 조건에서 가스하이드레이트를 형성할 지를 판단하였다. 결과적으로 R-236fa가 가장 자발적(spontaneous)으로 가스 하이드레이트를 형성할 것으로 예상되었고 사람에 대한 낮은 독성과 물에 대한 작은 용해도 측면에서도 가장 적절한 선택으로 평가되었다. Although the desalination technique using gas hydrate formation is at a development stage compared to the commercially well-established reverse osmosis (RO), it still draws attention because of its simplicity and moderate operational conditions especially when using refrigerants for guest gases. In this study, DFT (density functional theory)-based molecular modeling was employed to explain the energetics of the gas hydrate formation using HFC (hydrofluorocarbon) and HCFC (hydrochlorofluorocarbon) refrigerants. For guest gases, R-134a, R-227ea, R-236fa, and R-141b were selected and three cavity structures ($5^{12}$, $5^{12}6^2$, and $5^{12}6^4$) composed of water molecules were constructed. The geometries of guest gas, cavity, and cavity encapsulating guest gas were optimized by molecular modeling respectively and their located energies were then used for the calculation of binding energy between the guest gas and cavity. Finally, the comparison of binding energies was used to propose which refrigerant is more favorable for the gas hydrate formation energetically. In conclusion, R-236fa was the best choice in terms of thermodynamic spontaneity, less toxicity, and low solubility in water.