• Korean Chemical Engineering Research
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• 제43권2호
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• pp.202-205
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• 2005

GoAgg 생체모방계 산화반응시스템을 이용하여 상온, 상압에서 시크로헥산을 산화 반응하여 시크로헥산올과 시클로헥산온 제조를 위한 연구를 수행하였다. 반응속도론적 연구를 수행하였으며 리간드로 카르복실기를 포함하는 picolinic acid를 사용한 경우 철 촉매만 사용한 경우에 비해 15배 이상의 활성이 증가하였다. 특히 피리딘환이나 이미다졸환에 ortho 위치에 카르복실기를 포함한 경우 meta, para 위치보다 반응성이 크게 증가하였다. 이 결과로부터 새로운 매커니즘을 제안하였다.

• 한국수소및신에너지학회논문집
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• 제31권1호
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• pp.41-48
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• 2020

The present study discussed the thermodynamic analysis of the hydrogen liquefaction process to build a hydrogen liquefaction pilot plant with a small capacity (0.5 ton/day). A 2-stage Brayton cycle utilizing LNG/LN2 cold energy was suggested to be built in Korea for the hydrogen liquefaction pilot plant with a small capacity. Thermodynamic analysis on the effect of various variables on the efficiency of hydrogen liquefaction process was performed. As a result, the CASE in which the ortho-para conversion catalyst was infiltrated inside the heat exchanger showed the best process efficiency. Finally, thermodynamic analysis was performed on the effect of turbo expander compression ratio on the hydrogen liquefaction process and it was confirmed that an optimal turbo expander compression ratio exists.

• 한국가스학회지
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• 제15권3호
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• pp.1-5
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• 2011

수소액화 공정은 수소 예냉 에너지, 액화에너지 그리고 Ortho/Para 변환열 제거 등 다량의 에너지가 요구되어 진다. 본 논문은 기존의 수소액화 공정에 LNG냉열을 이용하여 에너지절약 효과를 얻고자 기본설계 및 열해석을 수행하였다. 액화 소요에너지에 LNG냉열을 적용하면 수소액화공정의 에너지절약효과와 함께, LNG기지의 해수에 버려지는 LNG냉열을 회수, 이용하는 일석이조의 에너지절약기술이 된다. 열해석에 의한 설계를 수행한 결과 현재의 액체질소 예냉식 수소액화 플랜트의 소요에너지에 비하여 LNG냉열을 이용할 경우 소요동력량은 75%가 절감되었다. 이는 예냉을 액체질소 대신에 냉열을 사용하기 때문이다. 또한 LNG냉열량은 수소액화량 1T/D기준할 때 15T/D 유량이 요구되었다.

• 설비공학논문집
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• 제9권3호
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• pp.389-400
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• 1997

A thermodynamic cycle analysis is performed for refrigerator-precooled Linde-Hampson hydrogen liquefiers, including catalysts for the ortho-to-para(o-p) conversion. three different configurations of the liquefying system, depending upon the method of the o-p conversion, are selected for the analysis. After some simple and justifiable models are introduced, a general analysis program to predict the liquid yield and the figure of merit(FOM) is developed with incorporating the commercial computer code for the hydrogen properties. The discussion is focused on the effect of the two primary design parameters-the precooling temperature and the high pressrure of hydrogen. When the precooling temperature is in the range between 45 and 60 K, the optimal high pressure for the maximal liquid yield is found to be in the range between 100 to 140 bar, regardless of the o-p conversion. However, the FOM can be maximized at slightly smaller values of high pressures. It is remarkable to observe that the lower precooling temperatures are favorable since both the liquid yield and the FOM can be obtained without compressing hygrogen to extremely high pressures.

• 천문학회보
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• 제36권2호
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• pp.114.1-114.1
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• 2011

We present the near-infrared spectra (2.5-5.0 um) of shocked $H_2$ gas, observed with the InfraRed Camera onboard the satellite AKARI. Two supernova remnants, IC 443 and HB 21, were observed, and they all showed the ortho-to-para ratios (OPRs) of less than 3.0: 2.1-2.2 for IC 443 and 1.6-1.8 for HB 21. These non-equilibrium OPRs are first reported at E(v,J) > 7000 K, as far as we are aware of. Based on our previous study, we try to interpret that the non-equilibrium OPRs originate from dissociative J-shocks. Dissociative J-shocks mainly generate infrared H2 emissions from their $H_2$ reformation zone, and the OPR of 3.0 are expected for the reformed $H_2$ from the theoretical study. This is contradictory to our observational results. We propose other possible origins of the non-equilibrium OPRs, such as, abnormal $H_2$ reformation, partially dissociative J-shocks, etc.

• 천문학회보
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• 제38권1호
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• pp.48.2-48.2
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• 2013

We present the near-infrared spectra (2.5-5.0 um) of shocked $H_2$ gas, observed with the Infrared Camera onboard the satellite AKARI. Two supernova remnants, IC 443 and HB 21, were observed. IC 443 shows a hint of non-equilibrium ortho-to-para ratio (OPR): 2.4 (-0.2, +0.3). HB 21 also shows an indication of a potential non-equilibrium OPR: 1.8-2.0. These non-equilibrium OPRs are first reported for shocked $H_2$ gas at E(v,J) > 7000 K, as far as we are aware. We concluded that the non-equilibrium OPR probably originates from dissociative J-shocks, considering several factors such as the shock combination requirement, the line ratios, and the possibility that $H_2$ gas can form on grains with a non-equilibrium OPR. The difference in the collision energy of H atoms on grain surfaces would give rise to the observed difference between the OPRs of IC 443 and HB 21, if dissociative J-shocks are responsible for the $H_2$ emission. Our study suggests that shocked-then-cooled $H_2$ gas may play as a heat reservoir with the non-equilibrium OPR.

• Bulletin of the Korean Chemical Society
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• 제26권8호
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• pp.1170-1176
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• 2005

The structures and conformations of ortho-, meta-, and para-methyl red (MR) upon proton gain and loss were studied by density functional calculations, and compared to methyl yellow for the effects of a carboxyl substitution. Internal hydrogen bonding causes the geometry of neutral o-MR planar, otherwise twist. Monoprotonated species of MR are planar where the proton is attached to $\beta$-azo nitrogen. This loses its azo character a bit, and shows strong delocalization characterized as a quinonoid canonical structure. Di-protonated species of MR is proved to hold two protons at the amino and $\alpha$-azo nitrogen atoms, and planar. It regains somewhat of its azo character, but still shows fairly delocalized property in terms of carbocationic canonical structures. The carboxyl substitution on 4-dimethylamino-trans-azobenzene structure has some delocalization effects on the geometry or conformation of MR derivatives whether neutral, mono-, di- or de-protonated.

• 농약과학회지
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• 제14권1호
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• pp.72-77
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• 2010

3차원적 정량적인 구조-활성관계(3D-QSARs: CoMFA 및 CoMSIA)에 기초하여 phytoene desaturase (PDS)에 대한 O-(2-phenoxy)ethyl-N-aralkylcarbamate 유도체(1-15)의 제초성 평가를 위한 R-phenoxy 치환기들의 구조적인 요건들을 정량적으로 검토하였다. CoMFA 1 모델의 예측성 및 상관성($r^2_{cv.}=0.753$ 및 $r^2_{ncv.}=0.964$)이 나머지 모델들보다 높았다. 최적화된 CoMFA 1 모델로부터 PDS 저해활성은 O-(2-phenoxy)ethyl-N-aralkylcarbamate 유도체들의 입체장(44.0%), 정전기장(36.3%) 및 소수성장(19.6%)에 의존적이었다. CoMFA 등고도 분석결과, phenoxy 고리상 meta-와 para-위치에는 입체적으로 큰 치환기, meta-위치는 음하전, para-위치의 바깥 부분에는 양하전, ortho- 및 para- phenoxy 고리 중앙의 바깥 부분에는 친수성 치환기가 그리고 meta-위치에 소수성 R-치환기가 각각 도입될 경우에 PDS에 대한 저해활성이 증가할 것으로 예측되었다.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1125-1130
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• 2008

A series of dihydroxylated chalcone derivatives with diverse substitution patterns on a phenyl ring B and the para-substituents on a phenyl ring A were prepared, and their radical scavenging activities were evaluated by simple DPPH test to determine quantitative structure-activity relationship in these series of compounds. The chalcone compounds with the ortho- (i.e. 2',3'- and 3',4'-) and para- (i.e. 2,5'-) substitution patterns show an excellent antioxidant activities (80-90% of control at the concentration of 50 $\mu$M) which are comparable to those of ascorbic acid and $\alpha$ -tocopherol as positive reference materials. On the contrary, the compounds with meta- (i.e. 2',4'-, 3',5'-) substitution pattern demonstrate very dramatic decrease in activities which are around 25% of the control even at the concentration of 200 $\mu$ M (IC50 > 200 $\mu$ M). These dramatic differences could be interpreted in terms of the ease formation of fairly stable semiquinone radicals from the ortho- and parasubstituted chalcone molecules through facilitating electron delocalization. Our results indicate that the substitution patterns of two hydroxyl groups on ring B are very important structural factors for their radical scavenging activity enhancement. Meanwhile, the substituents at para-position of the phenyl ring A of chalcones have no influence on the activity.

• Mass Spectrometry Letters
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• 제13권3호
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.