• The Journal of the Convergence on Culture Technology
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• v.4 no.4
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• pp.343-348
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• 2018

Anthocyanin derivatives are an important of natural compounds responsible for the red, purple and blue colors in a large number of plants. This molecules are polymethoxy-derivatives of 2-phenylbenzopyrylium salts. Despite the beneficial properties of anthocyanins, the effectiveness of preventing or treating various diseases depends on bioavailability. Therefore, In this study, in order to investigate the electrical characteristics of anthocyanin derivatives, we investigated the electrochemical properties of derivatives by calculating the total energy, bandgap, net charge of anthocyanin derivatives using HyperChem8.0's PM3 method.

• Journal of the Korean Chemical Society
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• v.20 no.2
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• pp.97-110
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• 1976

Effects of direct multiple quantum excitations in vibrational energy transfer were investigated. Vibrational transition probabilities for 0${\rightarrow}$2, 0${\rightarrow}$3, and 0${\rightarrow}$4 excitations were explicitly formulated including both direct 0→n excitations and stepwise single quantum processes. For the formulation the perturbing force was derived from the exponential potential including terms up to fourth order in the vibrational amplitude. The head-on collinear collision model between a harmonic oscillator and an incident particle was employed, and the formulation was based on the semiclassical approximation. Numerical results were obtained for five different collision systems (Ar${\cdots}$O-N, He${\cdots}$H-H, He${\cdots}$H-Cl, 5${\cdots}$1-2, 2${\cdots}$12-12). Comparison between the present results and those obtained using the linearized interaction potential showed that the overall effect of including the direct multiple quantum transition is to decrease the probabilities at low collision energies and to increase them at high energies. The present results were found to be significantly different from those obtained using the linearized potential for collision systems He${\cdots}$H-H, He${\cdots}$H-Cl, and 5${\cdots}$1-2. For systems Ar${\cdots}$O-N and 2${\cdots}$12-12 the differences were negligible.

• Journal of the Korean Chemical Society
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• v.19 no.5
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• pp.294-303
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• 1975

An idealized linear collision model has been employed to calculate the reaction probabilities for the three-atom rearrangement reaction $A+B-C{\to}A-B+C$. Potential energy surface used is also a highly idealized one with constant values. Numerical results were obtained for the system in which the atomic masses of all three atoms are the same. Potentials were varied to see the effect of the magnitude of the opposing potential barrier on the reaction probabilities. Results obtained were compared with those obtained using different models.

• 한국신재생에너지학회:학술대회논문집
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• 2007.11a
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• pp.585-589
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• 2007

Gas hydrate is a special kind of inclusion compound that can be formed by capturing gas molecules to water lattice in high pressure and low temperature conditions. When referred to standard conditions, $1m^3$ solid hydrates contain up to $172Nm^3$ of methane gas, depending on the pressure and temperature of production, Such large volumes make natural gas hydrates can be used to store and transport natural gas. In this study, three-phase equilibrium conditions for forming methane hydrate were theoretically obtained in aqueous single electrolyte solution containing 3wt% Nacl. The results show that Nacl acts as a inhibitor, but help gases such as ethan, propane, i-butane, and n-butane reduce the hydrate formation pressure at the same temperature.

• Journal of the Korean Solar Energy Society
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• v.27 no.4
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• pp.51-58
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• 2007

Gas hydrate is a special kind of inclusion compound that can be formed by capturing gas molecules to water lattice in high pressure and low temperature conditions. When referred to standard conditions, $1m^3$ solid hydrates contain up to $172Nm^3$ of methane gas, depending on the pressure and temperature of production. Such large volumes make natural gas hydrates can be used to store and transport natural gas. In this study, three-phase equilibrium conditions for forming methane hydrate were theoretically obtained in aqueous single electrolyte solution containing 3wt% NaCl. The results show that the predictions match the previous experimental values very well, and it was found that NaCl acts as an inhibitor.

• Journal of the Korean Chemical Society
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• v.44 no.6
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• pp.587-591
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• 2000

Many theories have been suggested to obtain an equation of state for polymeric liquids. Most of them are based on the concepts of cell, hole, free volume or lattice etc. One of the most succesful theories is an equation of state theory of Flory and his coworkers based on the concept of free volume. In this work, van der Waals potential used in Flory's theory was modified, giving a new equation of state for polymeric liquids. The calculated results showed that the new equation of state gave better agreement with experimental PVT data than Flory's theory.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.371-371
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• 2010

탄소나노튜브(CNT)는 기계적인 특성이 뛰어나며, 화학적으로 안정하고, 전기적으로 도체 및 반도체성을 가지고 있을 뿐만이 아니라 직경이 최소 1nm 수준으로 종횡비 및 비표면적이 매우 큰 특성을 가지고 있다. CNT는 투명전극, 유연성 디스플레이, 전자종이 분야 등 투명 전극 응용 분야에서 ITO 대체 신소재로 각광을 받고 있다. 본 발표에서는 SWCNT 전도막의 특성을 향상시키기 위해 PET 기판에 다양한 전처리 방법을 적용하여 SWCNT의 부착력 및 접착력, 투명전극의 면저항, 투과도 및 균일도 향상을 통해 SWCNT 투명전극 특성향상 연구를 진행했다. 접촉각과 표면에너지 제어를 통한 박막특성과의 상관관계 분석, 전처리 방법에 따른 표면에너지 및 제타포텐셜 변화와 박막특성과의 관계를 규명, Roughness 조절을 통한 기판의 면저항과 투과도 향상, 플라즈마 및 polymer 처리를 통해 물리적, 화학적 기판 전처리에 따른 SWCNT 투명전극 특성 향상을 목적으로 실험을 진행했다. 플라즈마 처리 후 polymer 처리된 박막에서는 친,소수 작용기 양의 변화에 따른 상관관계를 보이지 않았지만, 플리즈마 처리 후 친,소수 작용기 양과 Roughness 변화정도에 대해서는 면저항과 투과도의 변화를 보였다.

• Journal of the Korean Chemical Society
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• v.28 no.3
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• pp.170-175
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• 1984

The transport rates of $H^+$ ion by DBC and DCC as carrier molecules through organic liquid membranes were determined at 25$^{\circ}$C. The transport rates depend highly on the dielectric constants of membrane solvents and these results were discussed in terms of Born's potential energy barrier methods. The sizes of anions also affect the transport rates and these results were well explained theoreticlly by extended Born's equation.

• Journal of the Korean Chemical Society
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• v.57 no.5
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• pp.554-559
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• 2013

In this study, we have investigated potential energy of ${\beta}$-D-glucopyranose in vacuum and implicit water condition. By Comparing two conditions we find that how solvation energy influence ${\beta}$-D-glucopyranose structure. We use AMBER package program and GLYCAM_06 force field. Solvation model was used for the generalized Born model with Hawkins, Cramer, Truhlar has been proposed. We conclude that difference of contour map of two conditions is caused by solvation effect by reducing hydrogen bonding interaction.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.8-14
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• 2016

화학 결합을 이해하는 중요한 방법 중 하나는 결합이 가지는 고유한 진동 모드를 분석하는 것이다. 진동 모드의 변화를 관측함으로써 다양한 외부 자극과 분자의 상호작용에 대한 연구도 가능하다. 본 연구에서는 전기장이 가해진 물 분자의 진동 모드 변화를 분석함으로써 전기장과 물분자의 상호작용이 화학 결합에 미치는 영향을 알아보았다. 물 분자의 특정 O-H 결합 방향으로 전기장을 걸어주었을 때 신축 진동수의 변화를 살펴봄으로써 결합의 변화를 분석했다. 전기장에 따른 결합의 진동수 변화를 vibrational Stark effect (VSE)라 하고 그 정도를 Stark tuning rate ${\Delta}{\mu}$ ($={\Delta}v/{\Delta}E$, ${\Delta}v$ :진동수의 변화, ${\Delta}E$: 전기장의 변화)로 정의한다. 이때 Stark tuning rate에 영향을 미치는 요소는 전기장에 의한 (1) 분자 구조 변화(geometric effect)와 (2) 전자 구조의 분극현상(polarization effect)으로 나누어 생각해 볼 수 있다. 본 연구에서 물 단일체, 이중체, 사중체의 O-H 결합에 대해 살펴본 결과, VSE 효과에 주로 영향을 미치는 것은 전기장에 의한 구조 변화인 것으로 나타났다. 이를 통해 전기장이 주는 전자 구조 분극 효과는 크지 않지만 이를 통해 유발되는 구조 변화에 의해 진동수 (또는 화학 결합의 세기)가 크게 변한다는 것을 알 수 있다. 그렇기 때문에 수소 결합 안정화로 인해 구조 변화가 쉬운 물 이중체, 사중체에서 VSE 효과가 크게 나타났다. 추가적으로 물 클러스터에서 형성되는 내부 전기장과 O-H 결합의 포텐셜 비조화성(anharmonicity)이 VSE에 주는 영향에 대한 연구도 수행하였다.