• New & Renewable Energy
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• v.3 no.2 s.10
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• pp.47-52
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• 2007

Hydrate phase equilibrium for the binary $CO_{2}$+water and $CH_{4}$+water mixtures in silica gel pore of nominal 6, 30, and 100 nm were measured and compared with the cacluated results based on van der Waals and Platteeuw model. At a specific temperature three-phase hydrate-water-vapor (HLV) equilibrium curves for pore hydrates were shifted to the higher-pressure condition depending on pore sizes when compared with those of bulk hydrates. Notably, hydrate phase equilibria for the case of 100 nominal nm pore size were nearly identical with those of bulk hydrates. The activities of water in porous silica gels were modified to account for capillary effect, and the calculation results were generally in good agreement with the experimental data.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.12
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• pp.1092-1100
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• 2005

We investigated a carbon nanotube (CNT) oscillator controlled by the thermal gas expansion using classical molecular dynamics simulations. When the temperature rapidly increased, the force on the CNT oscillator induced by the thermal gas expansion rapidly increased and pushed out the CNT oscillator. As the CNT oscillator extruded from the outer nanotube, the suction force on the CNT oscillator increased by the excess van der Waals(vdW) energy. When the CNT oscillator reached at the maximum extrusion point, the CNT oscillator was encapsulated into the outer nanotube by the suction force. Therefore, the CNT oscillator could be oscillated by both the gas expansion and the excess vdW interaction. As the temperature increased, the amplitude of the CNT oscillator increased. At the high temperatures, the CNT oscillator escaped from the outer nanotube, because the force on the CNT oscillator due to the thermal gas expansion was higher than the suction force due to the excess vdW energy. By the appropriate temperature controls, such as the maximum temperature, the heating rate, and the cooling rate, the CNT oscillator could be operated.

• Journal of the Korean Institute of Gas
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• v.10 no.4 s.33
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• pp.6-10
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• 2006

In this study, gross heating value(GHV), density, vapor pressure and heat capacity of natural gas were estimated and their experimental data were compared with calculated ones, SRK method. A new alpha function was used to predict the vapor pressures of pure component of the natural gas constituents well instead of calculating vapor pressures with acentric factors. And binary adjustable parameters were determined by regressing binary vapor-liquid equilibria data. Through this study, our results showed good agreements with experimental data.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.160.1-160.1
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• 2014

Using a density functional theory calculation including van der Waals (vdW) corrections, we report that $H_2$ adsorption in a cubic-crystalline microporous metal-organic framework (MOF-5) leads to volume shrinkage, which is in contrast to the intuition that gas adsorption in a confined system (e.g., pores in a material) increases the internal pressure and then leads to volumetric expansion. This extraordinary phenomenon is closely related to the vdW interactions between MOF and $H_2$ along with the $H_2$-$H_2$ interaction, rather than the Madelung-type electrostatic interaction. At low temperatures, $H_2$ molecules adsorbed in the MOF-5 form highly symmetrical interlinked nanocages that change from a cube-like shape to a sphere-like shape with $H_2$ loading, helping to exert centrosymmetric forces and hydrostatic (volumetric) stresses from the collection of dispersive interactions. The generated internal negative stress is sufficient to overcome the stiffness of the MOF-5 which is a soft material with a low bulk modulus (15.54 GPa).

• Proceedings of the Materials Research Society of Korea Conference
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• 2010.05a
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• pp.55.1-55.1
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• 2010

차세대 디스플레이용 전극 재료는 투명하면서도 낮은 저항값을 가져야 하는 투명 전극 재료로 금속, 금속산화물, 전도성 고분자, 탄소재료 등을 들 수 있다. 금속재료는 전도도는 우수하지만, 낮은 투과도로 투명전극 재료로 적절하지 않고, 대표적인 금속산화물 재료인 indium tin oxide (ITO)의 경우, 우수한 투과성과 낮은 면저항을 기반으로 차세대 디스플레이용 전극으로 현재 사용되고 있다. 하지만 ITO 박막은 휘거나 접을 때 기계적 안정성이 취약한 문제점을 나타내고 있다. 이러한 문제점을 극복하기 위해 전도성과 탄성계수가 높고, 저온에서 대면적 공정이 가능한 CNT을 투명 박막 전극 연구가 활발히 진행되고 있다. 하지만 투명전극 제조시, 탄소 나노튜브 간의 van der waals 인력에 의한 응집 현상으로 인한 분산의 불안정성과 분산제 사용으로 인하여 탄소 나노튜브 박막전극의 전기적, 광학적 특성이 저하를 야기한다. 이에 본 실험에서는 아크 방전 공정으로 합성한 SWCNT 분산액을 사용하여 spray coating 방법으로 glass 위에 박막을 형성하였다. SWCNT 투명 박막 전극 위에 DC sputtering을 이용하여 얇은Ni를 도포한 후, $450{\sim}500^{\circ}C$, ethylene gas 분위기의 thermal CVD방법으로 Carbon NanoFibers (CNFs)를 생성시킴과 동시에 분산제를 burning out하였다. CNF 성장 전후의 투명 박막의 전기적 특성은 four point probe를 이용하여 면저항과 UV-vis 장비를 이용하여 가시광선 영역에서의 광학적 투과도를 측정 비교하였다.

• Textile Coloration and Finishing
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• v.33 no.3
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• pp.141-146
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• 2021

Supercritical fluid has excellent dissolving power for various materials based on low viscosity and high diffusion coefficient and is used as solvents in various chemical processes. However, its industrial application can be very tricky because the design, especially the size of the supercritical apparatus, should be carefully chosen to optimize the cost and the production of supercritical fluidic state. And the first step of the supercritical fluid apparatus design is to choose the appropriate size of the reactor vessel to produce supercritical fluid above its critical pressure and temperature. Therefore, this study aims to analyze thermodynamic behaviors of dichloromethane based on ideal gas, van der Waals, Redlich-Kwong, Soave-Redlich-Kwong, and Peng-Robinson equations of state. The correlation between the volume and pressure of dichloromethane at 200℃ was revealed and it can be used to design the optimized size of the supercritical apparatus for industrial production.

• Korean Chemical Engineering Research
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• v.53 no.2
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• pp.193-198
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• 2015

The high-pressure phase behavior of a polycaprolactone (Mw=56,145 g/mol, polydispersity 1.2), dichloromethane, and carbon dioxide ternary system was measured using a variable-volume view cell. The experimental temperatures and pressures ranged from 313.15 K to 353.15 K and up to 300 bar as functions of the $CO_2$/dichloromethane mass ratio and temperature, at poly(D-lactic acid) weight fractions of 1.0, 2.0, and 3.0%. The correlation results were obtained from the hybrid equation of state (Peng-Robinson equation of state + SAFT equation of state) for the $CO_2$-polymer system using the van der Waals one-fluid mixing rule. The three binary interaction parameters were optimized by the simplex method algorithm.

• Korean Journal of Materials Research
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• v.30 no.5
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• pp.267-271
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• 2020

Cerium oxide (ceria, CeO₂) is one of the most wide-spread oxide supporting materials for the precious metal nanoparticle class of heterogeneous catalysts. Because ceria can store and release oxygen ions, it is an essential catalytic component for various oxidation reactions such as CO oxidation (2CO + O₂ 2CO₂). Moreover, reduced ceria is known to be reactive for water activation, which is a critical step for activation of water-gas shift reaction (CO + H₂O → H₂ + CO₂). Here, we apply van der Waals-corrected density functional theory (DFT) calculations combined with U correction to study the mechanism of water chemisorption on CeO₂(111) surfaces. A stoichiometric CeO₂(111) and a defected CeO₂(111) surface showed different water adsorption chemistry, suggesting that defected CeO₂ surfaces with oxygen vacancies are responsible for water binding and activation. An appropriate level of water-ceria chemisorption energy is deduced by vdW-corrected non-local correlation coupled with the optB86b exchange functional, whereas the conventional PBE functional describes weaker water-ceria interactions, which are insufficient to stabilize (chemisorb) water on the ceria surfaces.

• Clean Technology
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• v.11 no.3
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• pp.117-122
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• 2005

N-vinyl caprolactam (NVCL), a kind of N-vinyl amide monomer, must be dissolved in continuous phase ($scCO_2$) for dispersion polymerization in supercritical carbon dioxide. Phase behavior of $CO_2$+NVCL is very important and necessary for determining initial polymerization condition and for monomer extraction from final polymer. There is the limitation of experimental method for obtaining pure properties of the monomer because of the possibility of polymerization. And N-methyl caprolactam (NMCL) is the useful solvent for the gas treating process. In the viewpoint of molecular thermodynamics, NVCL and NMCL have same functional group i.e. ${\varepsilon}$-caprolactam. In the case of NVCL, hydrogen of amide group is substituted with vinyl group and for NMCL, hydrogen of amide group is substituted with methyl group. We suggested modified group contribution method for this ${\varepsilon}$-caprolactam derivatives. This new group contribution parameter was applied to correlate $CO_2$ + N-vinyl caprolactam or N-methyl caprolactam system.