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제올라이트 L 중 에탄과 프로판의 흡착성질에 대한 몬테칼로 시뮬레이션
문성두,최대웅,김양,Moon, Sung Doo,Choi, Dai Ung,Kim, Yang 대한화학회 1998 대한화학회지 Vol.42 No.1
칼륨이온이 교환된 제올라이트 L중 에탄과 프로판의 흡착 성질을 그랜드 카노니칼 앙상블 몬테칼로 시뮬레이션을 이용하여 연구하였다. 퍼텐셜 계산에서 흡착분자의 $CH_3\;와\; CH_2$그룹을 하나의 유사원자로 고려하였으며, 분자 내의 결합길이와 결합각도는 시뮬레이션 과정에서 고정시켰다. 단위세포당 평균 분자수, 단위세포당 분자들의 분포, 제올라이트 중 분자의 수밀도, 흡착 분자의 평균 퍼텐셜, 그리고 등량흡착열을 계산하였고, 이들을 실험 결과와 비교하였다. 에탄의 시뮬레이션 결과는 넓은 온도 범위에서 실험값과 상당히 잘 일치하였다. 에탄과 프로판 분자의 퍼텐셜은 흡착량의 증가에 따라 천천히 감소하였다. The adsorption of ethane and propane in $K^{+}$ ion exchanged zeolite L has been studied using grand canonical ensemble Monte Carlo simulation. $CH_3$ and $CH_2$ groups of sorbate molecule were considered as pseudoatoms in calculation of potential, and the bond lengths and bond angles within a molecule were fixed during simulation. Average number of molecules per unit cell, number density of molecules in zeolite, distribution of molecules per unit cell, average potential per sorbate molecule, and isosteric heats of adsorption were calculated, and these results were compared with experimental results. For ethane the simulation results agreed considerably well with experimental ones over a wide range of temperature. The average potential of sorbate molecule decreased slowly with the increase of amounts sorbed in zeolite.
칼륨 이온 치환 제올라이트 L 중의 C$_1$-C$_5$ 알칼 및 벤젠의 열역학적 특성
문성두,김양,김은식,최대웅,Moon Sung Doo,Kim Yang,Kim Un Shik,Choi dai Ung 대한화학회 1990 대한화학회지 Vol.34 No.5
칼륨 이온 치환 제올라이트 L과 C$_1$-C$_5$ 알칸 및 벤젠의 상호작용 퍼텐셜 에너지를 원자-원자 근사를 적용시켜서 계산하였다. 퍼텐셜 에너지 계산에 사용된 벤젠의 구성 원자 전하는 칼륨 이온과 벤젠 사이의 실험적 엔탈피 값으로부터 구했다. 계산된 퍼텐셜 에너지를 기초로하여 흡착분자의 열역학적 특성(흡착분자의 퍼텐셜 지도와 매우 낮은 피복률에서의 등량흡착열 및 내부에너지 변화량)을 계산하였다. C$_1$-C$_5$ 알칸의 계산된 등량흡착열은 실험데이타와 잘 일치하였지만, 벤젠의 계산값은 실험 값보다 조금 크게 나타났다. The potential energy of interaction of alkanes C$_1$-C$_5$ and benzene with K$^+$ ion exchanged zeolite L was calculated by applying the atom-atom approximation. For benzene molecule, the atomic charges used for the potential energy calculations were derived from the experimental enthalpy of K+ ion-benzene interaction. The thermodynamic characteristics of the adsorption of the adsorbate molecules (the changes in the internal energy and the isosteric heats at very low coverages) and the potential maps of the adsorbate molecules were determined on basis of the calculated values of potential energy. The calculated values of the isosteric heats agreed fairly well with experimental data for alkanes C$_1$-C$_5$, whereas the calculated isosteric heat for benzene was somewhat greater than that for the experimental value.
Monte Carlo Simulation on Adsorption Properties of Benzene, Toluene, and p-Xylene in MCM-41
문성두 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.8
The adsorption properties of benzene, toluene, p-xylene in MCM-41 with heterogeneous and cylindrical pore were studied using grand canonical ensemble Monte Carlo simulation. The simulated isotherms were compared with experimental ones, and the different adsorption behaviors in MCM-41 with pore diameters of 2.2 and 3.2 nm were investigated. The simulated adsorption amounts above the capillary-condensation pressure agreed with the experimental ones. The simulation results showed that most molecular planes were nearly parallel to the pore axis. This orientation was not affected by the molecular position in the pore. The molecular planes were nearly parallel to the pore surface for the adsorbate molecules close to the pore wall, and the molecules in the MCM-41 with the pore diameter of 3.2 nm were ordered along the pore axis.
칼륨 이온 치환 제올라이트-L 에서 물, 암모니아 및 메틸아민류의 탈착
문성두,최대웅,김은식,김양,Sung-Doo Moon,Dai-Ung Choi,Un-Sik Kim,Yang Kim 대한화학회 1988 대한화학회지 Vol.32 No.3
$K^+$이온 치환 제올라이트-L(K-L)의 main channel에 있는 흡착 분자의 퍼텐셜 에너지를 계산하였다. 단위 세포에 3분자가 흡착된 K-L에서 제올라이트 격자와 $H_2O,\;NH_3,\;CH_3NH_2,\;(CH_3)_2NH$ 및 $(CH_3)_3NR 분자와의 상호작용 에너지는 각각 61.11, 62.31, 65.68, 74.65, 79.88 kJ/mol이다. 이들 값은 $K^+$이온과의 친화력보다 $3.7{\sim}12.6kJ/mol$이 작다. 이들 결과는 골조 산소의 음전하에 의해서 정전기적 에너지가 감소되기 때문일 것이다. K-L에 관해서 $NH_3$와 $CH_3NH_2$의 흡착자리 분포를 승온탈착법에 의하여 연구하였다. K-L에서 NH3와 CH3NH2의 실험적 탈착에너지는 이론적 값과 잘 일치하였다. $NH_3$와 $CH_3NH_2$의 탈착은 재흡착이 일어나는 1차 탈착반응이다. The potential energy of adsorbate molecules in the main channel of $K^+$ ion exchanged zeolite L(K-L) was calculated. In K-L which adsorbs three molecules per unit cell, the interaction energies of $H_2O,\;NH_3,\;CH_3NH_2,\;(CH_3)_2NH,\;and\;(CH_3)_3N$ molecules with zeolite lattice are 61.11, 62.31, 65.68, 74.65, and 79.88kJ/mol, respectively. These values are less by 3.7∼12.6kJ/mol than $K^+$ ion affinities with adsorbing molecules. These results may be due to the facts that the electrostatic energies are reduced by the negative charge of the lattice oxygens. The distribution of adsorption sites of $NH_3$ and $CH_3NH_2$ in K-L was investigated by a technique of temperature programmed desorption. The experimental value of desorption energies of $NH_3$ and $CH_3NH_2$ on K-L are in good agreement with the theoritical values. It is concluded that the desorption of $NH_3$ and $CH_3NH_2$ on K-L is the first-order desorption with free readsorption.
문성두,문병기,Mun, Seong Du,Mun, Byeong Gi Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.11
Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor- liquid coexistence properties for the binary mixtures $CO_2/C_3H8$, $CO_2/CH_3OCH_3$, and $CO_2/CH_3COCH_3.$ For all the molecules the potential between sites in different molecules was simply calculated by the Lennard-Jones potential. Density of the mixture, composition of the mixture, the pressure-composition diagram, the chemical potential of component, and the radial distribution function were calculated at vapor- liquid equilibrium. The composition and the density of both vapor and liquid from simulation agreed considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures showed that $CO_2$ molecules tended to form cluster with each other and $C_3H8$ molecules also aggregated each other due to the weak interaction between $CO_3$ and $C_3H8$ molecule. However the interaction potentials between the same components were similar to those between the different components in the liquid mixtures $CO_2/CH_3OCH_3$ and $CO_2/CH_3COCH_3$.
문성두,김영미,최대웅 東義大學校産業技術開發硏究所 1990 産業技術硏究誌 Vol.4 No.-
A study have been made of the exchange of alkaline earth metal ions by synthetic zeolite-x at room temperature. The extent of ion exchange was measured by the determining of the amount of divalent ion remained in solution by atomic absorption spectrophotometer. From the ion exchange isotherm and standard Gibbs free energy of ion exchange, the ion exchange selectivity was in the order ?? for alkaline earth metal ion. The maximum extent of ion exchange of zeolite-x increases with decrease in the cation size. When zealite-x was heated from 30℃ to 90℃ the ion exchange properties were increased.