• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1343-1348
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• 2014

A cholesterol-bridge-naphthopyran dyad (NP-MCB) was designed and synthesized. NP-MCB can readily self-assemble into gels under ultrasound-radiation in several organic solvents and the formed gels easily transfer to solution by heat. This reversible process can be repeated many times. Scanning Electron Microscopy results showed that the morphologies of all formed xerogels in different solvents have fibrillar microstructure. The gels formation was due to energy and pressure afforded by the ultrasonic process, resulting in formation of molecular hydrogen bonding and molecular aggregation. NP-MCB displayed the normal photochromism both in solution and gel states. The kinetic results confirm that the colored merocyanine in gels show a slower fading speed than that in solution due to the compact aggregation of NP-MCB molecules in gels. The xerogel film formed in polar gelling solvent had large surface wettability than that in nonpolar gelling solvent.

• 멤브레인
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• 제3권3호
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• pp.136-139
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• 1993

It is well known that the membrane permeation in pervaporation is governed by both the chemical nature of the membrane material and the physical structure of the membrane and also the separation can be achieved by differences in either solubility, size or shape. The solubility of the penerrant in the polymeric membrane can be described qualitively by applying the Hildebrand relation [1] which relates the energy of mixing of the penerrant and the polymer material. Froehling et al. have tried to predict the swelling behavior of polymers for the systems of polyvinylchloride(PVC)-toluene-methanol, PVC-trichloroethylene-nitromethane and PVC-n-butylacetate-nitromethane[2]. The former two systems which do not show the donor/acceptor interactions upon mixing showed the successful results[2]. In addition to this technique, there are several other possible approaches to predict the swelling behaviors of polymers, such as the surface thermodynamic approach[3, 4], the comparison of the membrane polarity with the solvent polarity in terms of Dimroth's solvent polarity value[5].

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.91-98
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• 2015

Formamide의 중성가수분해 mechanism은 QM/MM (quantum mecahnics/molecular mechanics) molecular dynamics simulations 및 CPMD과 같은 방법으로 연구되어왔다. 본 연구에서는. Umbrella sampling을 이용한 QM/MM-MD simulation을 사용하여 4가지 반응의 free energy surface를 도출해냈다. 전체적으로, 가장 선호되는 메커니즘은 two step으로 구성된 water assisted stepwise mechanism이었으며 모든 mechanism은 ab-initio calculation과 QM/MM-MD simulation이 수행되었다. water assisted stepwise mechanism을 살펴보면, 첫 번째 step에서 formamide의 carbonyl group이 hydrate되면서 gem-diol intermediate를 형성한다. 다음 step에서, intermediate의 hydroxyl group으로부터 amino group으로 water-assisted proton transfer이 일어난다. 두 반응 모두에서 물이 proton transfer를 직접적으로 도와주는 것을 관찰할 수 있었다. 특히, ab-initio calculation과는 다르게 QM/MM-MD에서는 gem-diol intermediate가 안정화되는 것으로 solvent effect를 잘 보여준다.

• 한국전기전자재료학회논문지
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• 제37권4호
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• pp.451-456
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• 2024

Organic photovoltaic (OPV) devices have attracted attention due to their high efficiency and simple manufacturing process. Applying an overlayer to OPV devices is one way to improve their performance because it can improve charge extraction and suppress vertical phase separation. In addition, dichloromethane (DCM) was used as an orthogonal solvent to minimize the effect on other layers. However, an coating problems due to the use of DCM were found, which affects surface morphology as rough or peeling. Additional research efforts are needed to solve these problems, and optimal results are expected to be obtained by utilizing various buffer layers or selective organic solvents.

• 한국수소및신에너지학회논문집
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• 제28권1호
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• pp.70-76
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• 2017

To synthesize copper nanoparticle a thermal decomposition was adopted. And to solve the problem of surface oxidation of the synthesized copper powder an electroless Ag plating method was used. The size and shape of synthesized Cu nanoparticle were affected by the size of copper oxalate used as a precursor, reaction solvent, reaction temperature and amount of reducing agent. Especially reaction solvent is dominant factor to control shape of Cu nano-particle which can have the shapes of sphere, polygon and rod. In case of glycerol, it produced spherical shape of about 500 nm in size. Poly ethylene produced uniform polygonal shape in about 700 nm and ethylene glycol produced both of polygon and rod having size range between 500 and 1500 nm. The silver coated copper powder showed a high electrical conductivity.

• Advances in Energy Research
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• 제4권4호
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• pp.325-337
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• 2016

Cerbera Odollam (sea mango) is a proven promising feedstock for the production of biodiesel due to its high oil content. Fatty acid methyl esters (FAME) were produced as the final reaction product in the transesterification reflux condensation reaction of sea mango oil and methyl acetate (MA). Potassium methoxide was used as catalyst to study its reacting potential as a homogeneous base catalyst. The initial part of this project studied the optimum conditions to extract crude sea mango oil. It was found that the content of sea mango sea mango oil was 55%. This optimum amount was obtained by using 18 g of grinded sea mango seeds in 250 ml hexane. The extraction was carried out for 24 hours using solvent extraction method. Response surface methodology (RSM) was employed to determine the optimum conditions of the reaction. The three manipulated variables in this reaction were the reaction time, oil to solvent molar ratio, and catalyst wt%. The optimum condition for this reaction determined was 5 hours reaction time, 0.28 wt% of catalyst and 1:35 mol/mol of oil: solvent molar ratio. A series of test were conducted on the final FAME product of this study, namely the FTIR test, GC-FID, calorimeter bomb and viscometer test.

• 대한화학회지
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• 제65권3호
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• pp.179-184
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• 2021

본 연구에서는 용매 특성에 따른 인지질 내 글리세롤 골격 구조 변화를 알아보기 위해서 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) 단분자에 대한 분자동역학 시뮬레이션을 용매 특성을 변화시켜가며 진행하였다. DOPC 골격구조는 인지질 내 글리세롤 C1-C2 결합의 비틀림각에 따라 A(θ3 = trans, θ4 = gauche), B(θ3 = gauche, θ4 = gauche-), C(θ3 = gauche-, θ4 = trans) 세가지 형태로 구분된다. 용매의 유전상수와 표면장력을 변수로 하여 DOPC의 골격 구조 변화를 살펴본 결과, 유전상수가 증가할수록, 표면장력이 클수록 B 구조의 빈도가 증가하였으며 그 이유는 B 구조의 solvation 에너지가 A에 비해서 더 크고, 표면적이 A에 비해서 작기 때문이다. 이러한 연구 결과는 추후 인지질 구조 연구에 활용될 것으로 기대된다.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.70-75
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• 2015

Fasciclin 1 (FAS1) is an extracellular protein whose aggregation in cornea leads to visual impairment. While a number of FAS1 mutants have been studied that exhibit enhanced/decreased aggregation propensity, no structural information has been provided so far that is associated with distinct aggregation potential. In this study, we have investigated the structural and thermodynamic characteristics of the wild-type FAS1 and its two mutants, R555Q and R555W, by using molecular dynamics simulations and three-dimensional reference interaction site model (3D-RISM) theory. We find that the hydrophobic solvent accessible surface area increases due to hydrophobic core repacking in the C-terminus caused by the mutation. We also find that the solvation free energy of the mutants increases due to the enhanced non-native H-bonding. These structural and thermodynamic changes upon mutation contribute to understand the aggregation of these mutants.

• 방사성폐기물학회지
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• 제5권1호
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• pp.91-99
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• 2007

본 연구에서는 방사성폐기물의 화학처리공정에 자주 사용되는 유동관식 장치 중 튜브형 반응기, 다단식 용매추출 장치, 흡착탑 등 물질전달이 수반되는 장치에 있어 각종 매개변수들이 반응수율이나 물질전달수율에 미치는 영향과 민감도를 살펴보았다. 먼저 각 장치에 대한 거동을 묘사하기 위하여 수학적 모델링을 수행하였고 전산모사를 통하여 해당 장치의 거동을 예측하였다. 그리고 그 결과로부터 해당 공정의 고유한 매개변수들이 반응수율 또는 물질전달수율에 미치는 영향과 민감도를 분석하였다. 튜브형 반응기에서는 확산계수, 반응속도상수 등이 반응수율에 미치는 영향을, 다단식 용매추출 장치에서는 연속상과 분산상의 분배계수, 연속상 흐름의 역혼합 등이 추출수율 및 장치 내 농도 분포에 미치는 영향을 고찰하였다. 또 흡착탑에 있어서는 흡착평형상수 및 유체-흡착재간 물질전달계수 등이 흡착 속도에 미치는 영향을 조사하였다.

• 한국전기전자재료학회논문지
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• 제31권2호
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• pp.117-121
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• 2018

Perovskite solar cells have received increasing attention in recent years because of their outstanding power conversion efficiency (exceeding 22%). However, they typically contain toxic Pb, which is a limiting factor for industrialization. We focused on preparing Pb-free perovskite films of Ag-Bi-I trivalent compounds. Perovskite thin films with improved optical properties were obtained by applying an anti-solvent (toluene) washing technique during the spin coating of perovskites. In addition, the surface condition of the perovskite film was optimized using a multi-step thermal annealing treatment. Using the optimized process parameters, $AgBi_2I_7$ perovskite films with good absorption and improved planar surface topography (root mean square roughness decreased from 80 to 26 nm) were obtained. This study is expected to open up new possibilities for the development of high performance $AgBi_2I_7$ perovskite solar cells for applications in Pb-free energy conversion devices.