• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• Steel and Composite Structures
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• 제27권1호
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• pp.123-133
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• 2018

Steel-concrete-steel (SCS) sandwich composite structure with corrugated-strip connectors (CSC) has the potential to be used in buildings and offshore structures. In this structure, CSCs are used to bond steel face plates and concrete. To overcome executive problems, in the proposed system by the authors, shear connectors are one end welded as double skin composites. Hence, this system double skin with corrugated-strip connectors (DSCS) is named. In this paper, finite element model (FEM) of push-out test was presented for the basic component of DSCS. ABAQUS/Explicit solver in ABAQUS was used due to the geometrical complexity of the model, especially in the interaction of the shear connectors with concrete. In order that the explicit analysis has a quasi-static behavior with a proper approximation, the kinetic energy (ALLKE) did not exceed 5% to 10% of the internal energy (ALLIE) using mass-scaling. The FE analysis (FEA) was validated against those from the push-out tests in the previous work of the authors published in this journal. By comparing load-slip curves and failure modes, FEMs with suitable analysis speed were consistent with test results.

• 전기화학회지
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• 제16권2호
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• pp.65-69
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• 2013

전기이중층 커패시터용 활성탄의 정전 용량 향상을 위해 우레아를 이용해 활성탄 표면에 펩티드 결합을 유도하였다. 우레아 도입에 따른 활성탄은 소성과정을 거쳐 안정화되었으며, 전기화학적 특성을 순환전류 전압법을 이용하여 정전 용량을 관찰하고, 임피던스를 통해 저항 변화를 관찰하였으며, 충방전 평가를 통해 싸이클 성능을 관찰하였다. 결과적으로 질소성 작용기의 도입으로 정전 용량은 기존 탄소재에 비해 약 22.9%의 향상을 이루었으며, 저항 감소 및 우수한 싸이클 성능을 나타냄을 확인하였다.

• 대한화학회지
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• 제19권4호
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• pp.233-239
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• 1975

세개의 二重結合에 衣하여 conjugate된 비대칭화합물 cis-2-bitenedialdioxime의 두 oxime group의 configuration을 溶媒, 溫度 및 濃度의 影響에 대한 NMR 硏究로서 決定하였다. 溶液狀態에서의 이 化合物은 $-35^{circ}$∼$-95^{\circ}C$의 溫度條件下에서는 항상 "syn-syn" configuration으로 存在함을 알았다. 또한 이 化合物의 oxime group과 溶媒사이의 水素結合의 相對的强度와 溫度 및 濃度에 의 피리딘의 考察하고 몇가지 水素結合의 모델을 提示하였다. 特히 피리딘溶媒 속에서는 水素結合은 한 영향을 窒素가 갖고 있는 非共有電子雙에 衣해서 일어나지 않고, oxime 의 hydroxyl proton과 피리딘의 $\pi$軌道函數 사이에 形成되는 $\pi$-착물의 結果임을 알았다.

• Journal of the Korean Wood Science and Technology
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• 제39권6호
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• pp.498-504
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• 2011

The purpose of this study was to investigate and develop an eco-frendly wood adhesive based on vegetable oil (especially soybean oil), the renewable and sustainable natural resources, using ozonification technology for the chemical structure modification. The waste soybean oil (WSBO) was reacted with $O_3$ at the rate of $450m{\ell}$(acetone) : $50m{\ell}$ (WSBO) for different times, 1, 2, 3 hrs. The investigation of the modified chemical strecture of the ozonied WSBOs were conducted using FT-IR. As ozonification time increased, the peak of the unsaturated double bonds was disappeared especially ozonized-3hrs and aldehyde or carboxyl peak appeared because ozonification broke the oil into small molecules. The plywood were made at $150^{\circ}C$ with 4 minutes hot-press time using the different ozonized 3 hrs WSBO/pMDI adhesives and were tested for the dry, wet, cyclic boil test according to the Korea Industrial Standard F3101 Ordinary plywood. The bond strengths gradually increased until 1 : 0.5~1 : 3, but it decreased 1 : 4, as the contents of pMDI increased. The results of the dry, wet and cyclic bond strengths the equivalent ratio was formed approximately between 1 : 2~1 : 3. And the 1 : 1~1 : 4 strengths met constantly the standard requirement of 7.0kgf/$cm^2$ (KS F3101). From the comprehensive view on the results of above experiment, it could be confirmed that ozonized WSBO/pMDI has characteristics of effective reactivity and wet stability showed as an excellent candidate of wood adhesive applications.

• Bulletin of the Korean Chemical Society
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• 제28권6호
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• pp.917-920
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• 2007

Ketene-forming eliminations from C4H3(S)CH2C(O)O-C6H3-2-X-4-NO2 (1) promoted by R2NH in MeCN have been studied kinetically. The reactions are second-order and exhibit Bronsted β =0.51-0.62 and |βlg|= 0.47-0.53. Hence, an E2 mechanism is evident. The Bronsted β increased from 0.33 to 0.53 and |βlg| remained nearly the same by the change of the base-solvent from Bz(i-Pr)NH/Bz(i-Pr)NH2+ in 70 mol% MeCN(aq) to Bz(i-Pr)NH-MeCN, indicating a change to a more symmetrical transition state with similar extents of Cβ -H and Cα -OAr bond cleavage. When the β-aryl group was changed from thienyl to phenyl in MeCN, the β value increased from 0.53 to 0.73 and |βlg| decreased from 0.53 to 0.43. This indicates that the transition state became skewed toward more Cβ -H bond breaking with less Cα-OAr bond cleavage. Noteworthy is the greater double bond stabilizing ability of the thienyl group in the ketene-forming transition state.

• 대한소아치과학회지
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• 제45권4호
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• pp.455-463
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• 2018

이 연구의 목적은 근관 내 약제가 규산칼슘 재료의 압출 강도(Push-out bond strength)에 미치는 영향을 평가하는 것이다. 단일 근관을 가진 40개의 인간 하악 소구치들은 대조군과 수산화칼슘, 이중 항생제, 삼중 항생제를 사용한 군 중 하나로 나뉘어졌다. 근관 세척을 통해 약제를 제거 후, 1 mm 두께로 시편들을 제작하였다. 그 후 ProRoot MTA$^{(R)}$와 Biodentine$^{(R)}$을 근관 내에 적용하였고, 압출 강도 실험과 파절 양상 관찰을 수행하였다. 삼중 항생제와 이중 항생제 군은 대조군과 비교하여 두 종류의 규산칼슘 기반 재료의 상아질 결합력에서 유의한 영향을 미치지 않았고, 수산화칼슘을 사용한 군은 유의한 결합력의 증가를 나타내었다. 대조군과 각각의 실험군 내에서 치근 상아질에 대한 Biodentine$^{(R)}$의 탈락 저항은 ProRoot MTA$^{(R)}$보다 크게 나타났다. 파절 양상에 따라 응집 파절, 혼합 파절, 접착 파절의 순서로 압출 강도의 유의한 감소가 나타났고, 대조군과 비교하여 수산화칼슘을 사용한 군에서는 응집 파절이, 항생제를 사용한 군에서는 접착 파절이 우세하였다.

• 자원리싸이클링
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• 제13권3호
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• pp.37-42
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• 2004

폴리염화비닐(PVC)을 0∼2M NaOH 수용액 중에서 반응온도 $200∼250^{\circ}C$, 반응시간 0∼5시간으로 수열 처리한 경우 탈염화수소한 PVC 잔류물의 형상과 구조를 조사했다. 잔류물의 형상은 NaOH 농도에 의해 크게 변화하였다. 수중에서는 잔류물이 응집하고, 표면에서는 약 10$mu extrm{m}$이하의 세공이 생성되었다. 또한 잔류물의 내부는 총총한 망상구조로 되어 있었다. 반면에 NaOH 수용액 중에서는 잔류물의 응집이 거의 관찰되지 않았고 비교적 구상이었다. 그리고 $250^{\circ}C$에서 수중과 NaOH 수용액 중에서의 잔류물의 IR Spectrum을 관찰한 결과 C=C 이중결합에 의한 흡수피크 및 방향환의 생성이 나타났다. 폴리염화비닐을 NaOH용액으로 탈염화수소처리시 잔류물에서는 분자 내 및 분자간에서 환화반응 또는 가교반응이 일어나는 것을 알 수가 있었다.

• 대한환경공학회지
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• 제31권12호
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• pp.1075-1080
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• 2009

혐기성 소화 시 산발효 단계에서 지질 성분이 부분적으로 분해되고 지질 내 이중 결합이 포화됨을 통해 후단의 메탄발효 효율이 향상됨이 보고된 바 있다. 본 연구에서는 혐기성 연속 회분식 반응조(anaerobic sequencing batch reactor, 이하 ASBR) 및 연속 흐름 교반 반응조(continuously stirred tank reactor, 이하 CSTR) 형태의 산생성조를 각각 운전하여 지질 분해 및 독성 저감 효율을 살펴보았다. 기질로는 두 가지 불포화(oleate and linoleate), 두 가지 포화(palmitate and stearate) 지방산(long-chain fatty acids, 이하 LCFA)로 구성된 LCFA 혼합물을 사용하였다. 반응조 내의 높은 미생물 보유량에 의해 ASBR이 수리학적 체류시간(hydraulic retention time, 이하 HRT) 12 hr 이하에서 우월한 성능을 보였다. HRT 9시간에서 ASBR은 36.7%의 LCFA 분해, 14.3%의 이중결합 포화, 43.8%의 산생성 효율을 보였으며, 이는 HRT 15시간의 CSTR 보다 각각 19%, 10%, 21% 높은 수치였다. 지질 함유 폐수의 혐기성 소화 시 ASBR을 이용한 산발효가 효과적일 것으로 판단된다.

• 대한치과보철학회지
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• 제46권6호
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• pp.639-643
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• 2008

STATEMENT OF PROBLEM: The degree of conversion may influence the ultimate mechanical and physical properties of provisional crown and fixed partial denture materials. The high levels of the unreacted residual monomer may cause deleterious effect on the properties. PURPOSE: The purpose of this study was to measure the degree of conversion of bis-acrylic based provisional crown and fixed partial denture materials by using an infrared spectroscopic method. MATERIAL AND METHODS: Chemically activated three bis-acrylic based provisional crown and fixed partial denture materials, LuxaTemp [DMG, Hamburg, Germany], fast set TemPhase [Kerr, Orange, CA, USA] and Protemp 3 Garant [3M-ESPE, St Paul, MN, USA], were investigated by Fourier transform infrared spectrometry (FTIR). The FTIR spectra of the materials tested were immediately obtained after mixing. The specimens were stored under dry conditions and at $23^{\circ}C$ for 24 hours, and then the spectra of the materials were also obtained. The degree of conversion (%) was calculated from the spectrum of the absorbance between the aliphatic double bond at 1637 $cm^{-1}$ and the aromatic double bond at 1608 $cm^{-1}$ using the baseline method. The data were statistically analyzed using one-way ANOVA and the multiple comparison Scheffe test at the significance level of 0.05. RESULTS: The mean value and standard deviation of the degree of conversion were 52.5 % ${\pm}$ 1.1 %, 50.3 % ${\pm}$ 0.8 %, and 42.3 % ${\pm}$ 4.9 % for LuxaTemp, Protemp 3 Garant and fast set TemPhase, respectively. There was no significant difference between LuxaTemp and Protemp 3 Garant, whereas there was a statistically difference between Protemp 3 Garant and fast set TemPhase, and LuxaTemp and fast set TemPhase (P < .05). CONCLUSION: The degree of conversion of fast set TemPhase was significantly lower than those of the others. The degree of conversion may be correlated with the rate of polymerization.