• Journal of Industrial Technology
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• v.9
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• pp.119-125
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• 1989

Lennard-Jones 유체 혹은 거의 구형에 가까운 분자들의 혼합물의 열역학적 성질을 예측하기 위한 용액이론이 유도되었다. 이 이론에는 에너지와 분자직경에 대한 두 개의 변수가 존재하며, 강구(hard sphere)를 중심으로 하여 동경함수(pair distribution function)를 확장시키는 교반이론(perturbation theory)에서 1/kT에 대한 일차와 이차계수의 관계로부터 얻어지는 혼합법칙을 이용하는 HSE이론과 달리 Orstein-Zernike결과와 일치되는 분자직경 변수를 먼저 구한 다음, 일차계수와 함께 얻어진 혼합법칙이 유도되었다. 이 방법으로 위 유체들의 혼합물에 적용시켰을 때, 원래의 HSE나 vdW-1의 방법보다 좋은 결과의 열역학적 성질을 예측할 수 있었다.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.641-646
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• 2008

Equilibrium molecular dynamics simulations in a canonical ensemble are performed to evaluate the transport coefficients of several Lennard-Jones (LJ) mixtures at a liquid argon states of 94.4 K and 1 atm via modified Green-Kubo formulas. Two component mixture of A and B is built by considering the interaction between A and A as the attractive (A) potential, that between A and B as the attractive potential (A), and that between B and B as the repulsive potential (R), labelled as AAR mixture. Three more mixtures - ARA, ARR, and RAR are created in the same way. The behavior of the LJ energy and the transport properties for all the mixtures is easily understood in terms of the portion of attractive potential (A %). The behavior of the thermal conductivities by the translational energy transport due to molecular motion exactly coincides with that of diffusion constant while that of the thermal conductivities by the potential energy transport due to molecular motion is easily understood from the fact that the LJ energy of AAR, ARR, and RAR mixtures increases negatively with the increase of A % from that of the pure repulsive system while that of ARA changes rarely.

• Bulletin of the Korean Chemical Society
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• v.21 no.11
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• pp.1133-1137
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• 2000

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 $CO_2/CH_3COCH_3$.