• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.120-125
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• 2016

용매화 된 이온들간의 상호작용은 화학을 비롯한 여러 분야에서 중요하게 다뤄지고 있다. 계산화학에 있어 다양한 용매에 용매화 된 이온들간의 상호작용은 분자동력학 시뮬레이션(MD)을 이용한 PMF 계산을 통해 많이 연구되어 왔는데, 본 그룹에서는 물을 표현할 수 있는 다양한 모델과 Salt solution 하에 Na+ 이온과 Cl- 이온 사이 상호작용을 PMF 계산을 통해 알아보았다. 첫 번째로 Polarizable water model인 Tip4p-fq를 사용한 PMF 계산 결과는 아직 진행 중에 있으며 결과적으로는 기본적으로 CHARMM water force field에서 제공해주는 Tip3p 모델 및 양자계산 방법 중 하나인 Ab initio를 이용한 결과와 비교, 분석 할 예정이다. 두 번째로 1M/2M/5M Salt solution의 서로 다른 농도를 사용하여 시뮬레이션 한 결과 1M과 2M에서는 물 속에서 시뮬레이션 한 결과와 큰 차이가 없었으나 농도가 짙은 5M 용매 내에선 $Na^+$이온과 $Cl^-$이온 사이 거리가 멀어질수록 주변 Salt에 영향을 받는 것을 확인 할 수 있었다. 결론적으로 본 연구를 진행함으로써 우리는 서로 다른 전하를 갖는 이온 사이 상호작용에 대한 이해를 더 높일 수 있었다.

• Journal of the Korean Chemical Society
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• v.52 no.6
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• pp.608-613
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• 2008

• Journal of Soil and Groundwater Environment
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• v.9 no.3
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• pp.20-26
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• 2004

In-situ photolysis is one of the most promising ways to clean up a soil contaminated with 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD). This study focuses on the mathematical description and model development of the convective upward transport of an organic solvent driven by evaporation and photodecomposition at the surface as the major transport mechanism in the clean up process. A finite-element-based numerical model was proposed to incorporate effects of multiphase flow on the distribution of each fluid, gravity as a driving force, and the use of van Genutchen equation for more accurate description of k-S-p relations. This paper presents results of extensive numerical calculations conducted to investigate the various parameters that play a role in the solvent migration through a laboratory-scale unsaturated soil column. The numerical results indicate that gravity affects significantly on the fluids distribution and evaporation for highly permeable soils. The soil texture has a profound influence on the fluid saturation profile during evaporation process. The amount of solvent convective motion increases with increasing evaporation rates and decreasing initial water saturation. Simulations conducted in this study have shown that the developed model is very useful in analyzing the effects of various parameters on the convective migration of an organic solvent in the soil environments.

• Membrane Journal
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• v.12 no.4
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• pp.226-239
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• 2002

A process simulation model of pervaporation process has been developed as a design tool to analyse and optimize the dehyhration of organic solvents through a commercial scale of pervaporative plate-and-frame modules that contain a stack of membrane sheets. In the simulation model, the mass balance, the heat balance and the concentration balance are integrated in a finite elements-in-succession method to simulate the overall process. In the integration method, a feed channel between membrane sheets in the modules was taken as differential unit element volume to simplify calculation procedure and shorten computing time. Some of permeation parameters used in the simulation model, were quantified directly from the dehydration experiment of ethanol through $AzeoSep^{TM}$-2002 membrane which is a commercial pervaporation membrane. The simulation model was verified by comparing the simulated values with experimental data. Using the model, continuous and batch pervaporation processes were simulated, respectively, to acquire basic data for analysing and optimizing in the dehydration of ethanol through the membrane. Based on the simulation results, a comparison between the continuous and the batch pervaporation processes would be discussed.

• Journal of the Korean Chemical Society
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• v.64 no.1
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• pp.30-37
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• 2020

The purpose of this study was to identify the problems faced by students in sub-microscopic representation of acid-base reactions. Herein, we selected 30 students of 12^th grade science classes, who had studied various acid-base models. In order to investigate the sub-microscopic representation ability of the students, we developed nine items related to various contexts, such as one type of solute and solvent, two types of solutes and solvent, cases with water as solvent or with nonaqueous solvents. For all items, we consistently observed lack of concept of chemical change. In context of aqueous and nonaqueous solutions, the frequency of lack of concept of chemical bonding was high if ammonia was the solute or solvent. Moreover, the frequency of lack of concept related to the degree of electrolytic dissociation was high. Therefore, chemistry teachers should understand that students' ability to sub-microscopic representation of acid-base reactions can be enhanced by analyzing the difficulties faced by the students in solving diverse acid-base problems.

• Journal of the Korean Chemical Society
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• v.35 no.5
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• pp.580-585
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• 1991

Quinolone derivatives have been used as antibacterial agents. In this work, the competitive C-and O-acylation reaction of 3,4-dichloroacetophenone, as a model study for the synthesis of quinolone intermediate, is studied. The effects of various bases, solvents and the leaving groups of acylating agents on the ratio of C-versus O-acylation of 3,4-dichloroacetophenone are elucidated by means of employing ethylchloroformate, ethylphenylcarbonate and diethylcarbonate as acylating agents. In aprotic solvents, C-acylation reactions occur more predominantly as the size of metal ions composing bases becomes smaller. Regarding the effects of leaving groups, it is shown that C-acylation product is increased as the ability of leaving groups of acylating agents decreases. The ratio of C/O-acylation is also observed to be increased as the polarity of solvents decreases.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.263-274
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• 2014

펩타이드 중합체의 이차 구조는 화학적, 생물학적 기능을 갖는 단백질 삼차 구조를 결정하는 중요한 구성요소이다. 이러한 단백질의 이차구조에 대한 정보는 치매, 광우병과 같은 단백질 응집관련 질병에서 응집유발 단백질의 형성과정 및 안정도와 밀접한 연관이 있다. 본 연구는 폴리알라닌을 모델 펩타이드로 선택하여, 이들의 가능한 7가지 이차구조들에 대한 구조적, 열역학적 특성을 계산화학방법을 통해 비교 분석하였다. 우선 기체상에서 7가지 구조들의 구조최적화를 통해 상대적 안정도를 비교하였고, 나아가 EDISON의 용매화 자유 에너지의 열역학적 계산방법을 통해 수용액상에서의 상대적인 안정도와 그 원인을 비교, 분석하였다. 특히, 기체상에서와 수용액상애서 폴리알라닌 이차구조들의 상대적 안정도가 바뀌는 원인에 대해, 폴리알라닌의 구조적 특징과 수소결합과의 상관관계를 통해 규명하였다. 본 연구에서 밝힌 단백질 이차 구조의 상대적 안정도 및 물과의 상관관계에 미치는 구조적, 열역학적 원인은 응집 유발 단백질에서 제시된 특정 이차 구조의 선택적 안정성에 대한 근거를 제시하며, 그 기작을 이해하는 중요한 단서를 제공한다.

• Applied Chemistry for Engineering
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• v.35 no.1
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• pp.48-53
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• 2024

We predicted the calendar aging and long-term lifetime of lithium-ion batteries using an electrochemical-based SEI growth model. Numerical simulation was carried out employing the four different long-term SEI growth models (i.e., solvent diffusion limited model, electron migration limited model, Li-interstitial diffusion limited model, reaction limited model), and we calculated the capacity fade and loss of lithium inventory during calendar aging. The result showed that the electron migration limited model and Li-interstitial diffusion limited model showed lower capacity fade, while the solvent diffusion limited model and reaction limited model reached 80% of capacity fade within 10 years. During calendar aging, the lower storage temperature showed less capacity fade due to the hindrance of SEI growth rate. During cycling, the higher C-rate showed a shorter life cycle; however, the differences were not significant.

• Applied Chemistry for Engineering
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• v.26 no.6
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• pp.730-736
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• 2015

Cyclotrimethylene trinitramine (RDX) is a high explosive commonly used for military applications. Submicronization of RDX particles has been a critical issue in order to alleviate the unintended and accidental stimuli toward safer and more powerful performances. The purpose of this study is to optimize experimental variables for drowning-out crystallization applied to produce submicron RDX particles. Effects of RDX concentration, anti-solvent temperature and anti-solvent mass were analyzed by the central composite rotatable design. The adjusted determination coefficient of regression model was calculated to be 0.9984 having the p-value less than 0.01. Response surface plots based on the central composite rotatable design determined the optimum conditions such as RDX concentration of 3 wt%, anti-solvent temperature of $0.2^{\circ}C$ and anti-solvent mass of 266 g. The optimum and experimental diameters of RDX particles were measured to be $0.53{\mu}m$ and $0.53{\mu}m$, respectively. The regression model satisfactorily predicts the average diameter of RDX particles prepared by drowning-out crystallization. Structure of RDX crystals was found to be ${\alpha}$-form by X-ray diffraction analysis and FT-IR spectroscopy.

• Applied Chemistry for Engineering
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• v.26 no.2
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• pp.234-238
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• 2015

The separation of nitrogen heterocyclic compound (NHC) contained in a model coal tar fraction was compared by the methanol and formamide extraction. The model coal tar fraction comprising four kinds of NHC (NHCs : quinoline, iso-quinoline, indole, quinaldine) and three kinds of bicyclic aromatic compound (BACs : 1-methylnaphthalene, 2-methylnaphthalene, dimethylnaphthalene), biphenyl and phenyl ether was used as a raw material. The aqueous solution of methanol and formamide were used as solvents. A batch-stirred tank was used as the raw material - a solvent contact unit of this work. Independent of the solvent used, the distribution coefficient of NHCs sharply increased by decreasing the initial volume ratio of water to the solvent and increasing the equilibrium operation temperature, whereas, the selectivity of NHCs in reference to BACs decreased. Decreasing the initial volume ratio of solvent to feed resulted in deteriorating distribution coefficients, but the selectivity of NHCs in reference to BAC was almost the constant. The distribution coefficient of NHCs by the methanol extraction was 3~5 times higher than that of NHCs by the formamide extraction, inversely, the selectivity of NHCs based on BACs by the formamide extraction was 3~7 times higher than that of NHCs by the methanol extraction. Furthermore, two different solvent extraction methods by adding the extraction processing speed to the balance between solvency and selectivity of NHCs were compared.