• Bulletin of the Korean Chemical Society
• /
• 제35권5호
• /
• pp.1397-1402
• /
• 2014

The complete active space self-consist field method followed by the internally contracted multireference configuration interaction method has been used to compute the potential energy curves of $X^2\prod_g$, $a^4\prod_u$, $A^2\prod_u$, $b^4\sum_{g}^{-}$, and $B^2\sum_{g}^{-}$ states of $S{_2}^+$ cation with large correlation-consistent basis sets. Utilizing the potential energy curves computed with different basis sets, the spectroscopic parameters of these states were evaluated. Finally, the transition dipole moment and the Franck-Condon factors of the transition from $A^2\prod_u$ to $X^2\prod_g$ were evaluated. The radiative lifetime of $A^2\prod_u$ is calculated to be 887 ns, which is in good agreement with experimental value of $805{\pm}10$ ns.

• 대한기계학회논문집B
• /
• 제41권6호
• /
• pp.429-434
• /
• 2017

분자-연속체 하이브리드 기법은 연속체 유체역학으로 예측하기 어려운 마이크로/나노 스케일 유동에 대해 개발되고 발전해 왔다. 분자동역학은 고체표면 주변 영역에서 사용되고, 나머지 영역에서는 나비아스톡스 방정식이 사용된다. 본 연구에서는 나노채널에서 고체-액체 상호작용과 표면 거칠기의 영향을 연구하기 위해 분자-연속체 하이브리드 기법을 이용하여 쿠에트 유동을 해석하였다. 우리는 고체-액체 상호작용 힘인 표면 에너지와 표면 거칠기가 유동의 표면 경계조건에 영향을 주는 것을 발견하였다. 표면 에너지가 낮을 때에는 유동이 고체 표면에서 미끄러짐이 발생하였고, 표면 에너지가 증가함에 따라 미끄러짐의 크기가 감소하였다. 표면 에너지가 높을 때에는 로킹(locking) 경계조건이 형성되었다. 또한 표면 거칠기는 유동이 고체 표면에서 미끄러지는 것을 방해하여 로킹 경계조건이 잘 형성되도록 영향을 주었다.

• Journal of the Korean Wood Science and Technology
• /
• 제49권1호
• /
• pp.1-13
• /
• 2021

This study was conducted to investigate the effects of the synthesis method, melamine content, and GPC parameters (such as flow rate, column-detector temperature, and sample injection temperature) on the molecular weight of melamine-urea-formaldehyde (MUF) resins. Two different synthesis methods were employed. In the first method, MUF-A resins were synthesized by simultaneously reacting urea, formaldehyde, and melamine (5%, 10%, and 20%) using the reaction of alkaline-acid-alkaline steps under controlled temperature and viscosity. In the second method, MUF-B resins were synthesized by first reacting melamine at the same levels with formaldehyde and then by adding urea. The highest weight average molecular weight (Mw) of MUF-A resins was found at 10% melamine content when the flow rate was 0.3 and 0.8 ml/min; Mw decreased slightly at 20% melamine content. The results showed that Mw increased with an increase in the melamine content when the flow rate was 0.5 and 1.0 ml/min. In addition, Mw was the highest when the flow rate, column-detector temperature, and injection temperature were 0.3 ml/min, 50℃, and 25℃, respectively. On the contrary, MUF-B resins had greater Mw and number average molecular weight (Mn) than MUF-A resins. Overall, Mw and Mn increased as the melamine content increased. The optimal GPC parameter for MUF resins was determined as follows: a flow rate of 0.5 ml/min, a column-detector temperature of 50℃, and a sample injection temperature of 50℃.

• Journal of Plant Biotechnology
• /
• 제4권3호
• /
• pp.91-94
• /
• 2002

An efficient molecular breeding technique for coffee plants was developed. In order to produce transgenic coffee plants, we established a model transformation procedure via Agrobacterium method. We isolated a gene encoding a protein possessing 7-methylxanthine methyltransferase (theobromine synthase) activity, and it was designated as Coffea arabica 7-methylxanthine methyl transferase; CaMXMT. Using this clone, we produced transgenic coffee plants, in which the expression of CaMXMT is suppressed by double-stranded RNA interference (RNAi) andlor anti-sense methods. The expression pattern of CaMXMT was analyzed by reverse transcription-PCR method and we found that, in the transformed cell lines, the level of transcripts were obviously suppressed by RNAi. The endogenous level of caffeine in the transformed cells was dramatically reduced in comparison with non-transformed cells.

• Macromolecular Research
• /
• 제11권1호
• /
• pp.25-35
• /
• 2003

A series of random poly(ethylene-co-1,4-butylene terephthalate)s (PEBTs), as well as poly(ethylene terephthalate) (PET) and poly(1,4-butylene terephthalate) (PBT), were synthesized by the bulk polycondensation. Their composition, molecular weight, and thermal properties were determined. All the copolymers are crystallizable, regardless of the compositions, which may originate from both even-atomic-numbered ethylene terephthalate and butylenes terephthalate units that undergo inherently crystallization. Non-isothermal crystallization exotherms were measured over the cooling rate of 2.5-20.0 K/min by calorimetry and then analyzed reasonably by the modified Avrami method rather than the Ozawa method. The results suggest that the primary crystallizations in the copolymers and the homopolymers follow a heterogeneous nucleation and spherulitic growth mechanism. However, when the cooling rate increases and the content of comonomer unit (ethylene glycol or 1,4-butylene glycol) increases, the crystallization behavior still becomes deviated slightly from the prediction of the modified Avrami analysis, which is due to the involvement of secondary crystallization and the formation of relatively low crystallinity. Overall, the crystallization rate is accelerated by increasing cooling rate but still depended on the composition. In addition, the activation energy in the non-isothermal crystallization was estimated.

• 대한방사성의약품학회지
• /
• 제4권1호
• /
• pp.36-42
• /
• 2018

Molecular imaging refers to detect the biochemical process in living organisms at the cellular and molecular levels and to quantify them. Due to several advantages of nanomaterials, various molecular images using nanomaterials are being tried. Attempts have been made to combine nanoparticles, known as micro- or nanosized nanomaterials, with radioactive isotopes for molecular imaging probe. The radiolabeled nanoparticles will expend the molecular imaging due to nanoparticle's size-dependent nature. In particular, iron oxide nanoparticles can be used for magnetic resonance imaging, can be adjusted in size, easily functionalized, and biocompatible, making it a very good platform for molecular imaging. In addition, iron oxide nanoparticles may be the best example for a new approach to molecular imaging techniques. In this paper, we introduce various methods for preparation of iron oxide nanoparticle combined with radioisotope starting from various synthesis methods of iron oxide nanoparticles to utilize iron oxide nanoparticles as a platform for molecular imaging through radioactive labeling.

• 약학회지
• /
• 제52권5호
• /
• pp.407-411
• /
• 2008

Phosphorylation plays the most important role in cell signaling mechanism. Various methods to identify the phosphorylation sites of proteins using tandem mass spectrometry (MS/MS) have been reported recently. Furthermore, the enrichment strategy such as Titanium dioxide ($TiO_2$) method should be combined with MS/MS analysis to effectively identify phosphorylation sites. It is necessary to optimize phosphopeptide-enrichment strategy, $TiO_2$ method in this study, due to the low amount of phosphorylated form followed by analyzing them by MS/MS. To evaluate the several conditions to enrich phosphopeptides using $TiO_2$ method, we used ${\apha}$-casein as a standard phosphoprotein and analyzed a representative phosphopeptide (VPQLEIVPNpSAEER) peak of MS spectrum. Batch is better than column method for binding and 300 g/l DHB in loading buffer is better than lower concentration of DHB. 3% TFA and pH 10.5 shows high efficiency of phosphopeptide-enrichment for washing and elution steps, respectively. Finally we identified various efficient conditions of phosphopeptide-enrichment method using $TiO_2$. This optimized method would assist in reliable identifying thousands of phosphorylation sites existed in low abundance from various complex proteins.

• Bulletin of the Korean Chemical Society
• /
• 제33권3호
• /
• pp.893-896
• /
• 2012

Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.

• 한국염색가공학회:학술대회논문집
• /
• 한국염색가공학회 2008년도 제39차 학술발표회
• /
• pp.77-78
• /
• 2008

Affinity between alkyl substituted super hydrophobic dyes and polypropylene fiber has been analyzed by using the molecular descriptor as a method to predict chemical and physical characteristics of compounds. Hydrophobicity of synthesized dyes calculated by LogP which is one of molecular descriptors was increased continuously as the length of alkyl substituents increased.

• 한국생물공학회:학술대회논문집
• /
• 한국생물공학회 2005년도 생물공학의 동향(XVII)
• /
• pp.743-743
• /
• 2005