• Textile Coloration and Finishing
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• v.9 no.5
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• pp.10-18
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• 1997

In order to study the properties of safflower yellow colors, thermodynamic parameters and dyeing properties on the silk in several dyeing conditions were investigated. The uv-visible spectra of safflower yellow colors in several solvents show hypsochromic shift with the polarity of solvent but bathochromic shift with increasing acidity of solution. The apparent diffusion coefficients and standard affinities of dyeing increased with the increase of dyeing temperature. The standard heat of dyeing(${\Delta}H^0$), entropy change(${\Delta}S^0$) and activation energy($E_{act}$) were calculated to be - 1.144kcal/mol, -7.498(5$0^{\circ}C$)~-3.804(9$0^{\circ}C$)cal/molㆍdeg and 0.123kcal/mol, respectively. The concentration of safflower yellow colors in the silk fiber increased with dyeing temperature, time, concentration of colors and acidity of initial dyebath. Silk fabrics were dyed bright yellow by pre-mordanting with tin chloride. Lightfastness of silk fabrics pre-mordanted by tin chloride was not excellent.

• Journal of the Korean institute of surface engineering
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• v.18 no.1
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• pp.5-11
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• 1985

Titanium was deposited onto AISI-430 stainless steel by chemical vapor deposition from $TiI_4\;and\;H_2$ gas mixture. Effects of temperature, flow rate of the gas, and $TiI_4$ partial pressure on the deposition rate were thoroughly investigated. The deposition rate of Ti was found to be constant at the given temperature and was increased with increasing temperature. The rate is controlled by surface reaction at the flow rate of gas higher than 500 ml/min, whereas at the flow rate lower than that by diffusional process. It is also interesting to note that the reaction mechanism changes at 1050$^{\circ}C$, at temperatures lower than 1050$^{\circ}C$ the activation energy is 56.9 Kcal/mol, whilst at temperatures higher than that is 8.3 Kcal/mol.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.412-414
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• 2015

유기 반도체의 전하 이동 특성은 그 구조적 특성에 매우 민감하다. 따라서 재료의 특성을 정확히 예측하기 위해서는 정확하게 구조를 모델링할 필요가 있다. 본 연구에서는 OLED에 널리 쓰이는 ${\alpha}$-NPD의 구조를 분자동역학을 통해 예측하기 위하여 OPLS-AA force field를 기반으로 하여 dihedral coefficient를 최적화하였다. DFT 계산을 기준으로 이를 근사하는 dihedral coefficient를 계산하였으며 ${\alpha}$-NPD의 중앙에 위치한 biphenyl dihedral의 경우, $K_2=2.74kcal/mol$, $K_4=-0.12kcal/mol$을 얻었다. 또한 이를 이용하여 melt-quench 방법을 통해 ${\alpha}$-NPD의 비정질 구조를 모델링하였다. 계산으로 얻어진 밀도는 $1.11g/cm^3$이며 실험값은 $1.12g/cm^3$이다.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.541-545
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• 2008

Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.3022-3026
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• 2013

The adsorption of carbon dioxide on graphene sheets was theoretically investigated using density functional theory (DFT) and MP2 calculations. Geometric parameters and adsorption energies were computed at various levels of theory. The $CO_2$ chemisorption energies on graphene-$C_{40}$ assuming high pressure are predicted to be 71.2-72.1 kcal/mol for the lactone systems depending on various C-O orientations at the UCAM-B3LYP level of theory. Physisorption energies of $CO_2$ on graphene were predicted to be 2.1 and 3.3 kcal/mol, respectively, at the single-point $UMP2/6-31G^{**}$ level of theory for perpendicular and parallel orientations.

• Korean Journal of Materials Research
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• v.7 no.12
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• pp.1077-1082
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• 1997

TiN은 기상반응법으로 티타늄판과 질소가스의 질화반응에 의해 제조되었다. $\delta$-TiN은 약 1100-140$0^{\circ}C$의 온도 범위에서만 형성되는데 반해, 110$0^{\circ}C$이하의 온도에서는 $\varepsilon$-TiN 상도 관찰할 수 있었다. $\delta$-TiN의 미소정도값은 3000$\pm$300kg/m$m^2$였고, 격자상수는 0.4226$\mu\textrm{m}$였다. 가스의 유동속도가 0.7$\ell$/min의 속도이하에서는 확산과정에 의해 지배됨을 알 수 있었다. 활성화에너지가 110$0^{\circ}C$이상에서는 67.6Kcal/mol이었고 110$0^{\circ}C$이상에서는 13.9Kcal/mol이었던 것으로 보아 반응메커니즘이 110$0^{\circ}C$를 기점으로 변한다는 것을 명백히 관찰할 수 있었다. 그리고 증착속도가 확산과정에 의해 지배되는 영역에서 TiN의 증착속도는 전체 유량의 제곱근에 비례하였다.

• Journal of the Korean Applied Science and Technology
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• v.2 no.2
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• pp.31-38
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• 1985

The transesterification reaction between ethanolamine and methyl-methacrylate was kinetically investigated in the presence of various metal acetate catalysts at $110^{\circ}C$. The transesterification was found to obey first-order kinetice with respect to the concentration of ethanolamine and methyl-methacrylate, respectively. By the Arrhenius plot, the activation energy has been calculated as 11.9 Kcal with lead acetate catalyst, 14.7 Kcal without catalyst. The reactivities has highest value where the electronegativity and instability constant (Kij) values for the metal acetate catalysts are about 1.6.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.3 no.1
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• pp.75-84
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• 1993

Copper coating on graphite powders was carried out by cementation process from copper sulfate solution. Effects of operation variables such as copper ion concentration, stirring speed, reaction time and temperature were investigated to obtain optimum conditions for continuous and uniform copper coating on graphite powders. The activation energy of the copper coating process was found to be 3. 59kcal/mole.

• Proceedings of the KSME Conference
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• 2008.11b
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• pp.2310-2315
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• 2008

In this paper, study on performance analysis of bubble pump on the domestic solar water heater system is presented. Device of this experiment is consisted of bubble pump, solar collector and heat exchanger. At the mean time, this system have attached temperature sensors and pressure sensors at bubble pump. In addition, the flow meter was installed at outlet of heat exchanger. And then result of experimental study, average value of the heat exchange amount in heat exchanger was about 7.9kcal/hr, the maximum value of the heat amount in water tank($0.4m^3$) was 489.7kcal/hr and the maximum value of the mass flow rate in bubble pump was about $0.5{\ell}/min$.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.22 no.2
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• pp.64-69
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• 2010

We investigated the variation in contact angle of a nano-sized water droplet on a nano stripe-patterned surface using molecular dynamics simulation. By changing the height and width of the stripe pillar, and the gap width of the stripes, we observed the contact angle of water droplet in equilibrium. When the surface energies were 0.1 and 0.3 kcal/mol, the calculated contact angles were in good agreement with the Cassie and Baxter equation. However, when the surface energy is 0.5 kcal/mol, the contact angles are observed to be perturbed along the Cassie and Baxter equation.