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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 21, Number 6
JKCSEZ 21(6)
December 20, 1977 

Theoretical Calculation of Activity Coefficients of Liquid Mixtures

액체혼합물의 활동도계수의 이론적 계산
Dae-Won Moon, Mu Shik Jhon, Taikyue Ree

문대원, 전무식, 이태규
액체이론(Significant Structure Theory)를 단원자 분자로부터 다원자 분자에 이르는 여러 액체혼합물에 적용하여 전 농도 범위에서 액체 혼합물의 활동도 계수를 계산했다. 단원자 분자계(Ar-Kr, Kr-Xe)와 이원자 분자계(Ar-O2, N2-CO)와 메탄-크립톤계의 액체혼합물의 활동도 계수는 δEs 수정 변수에 의해 좋은 결과를 얻었다. 아르곤-질소, 산소-질소, 그리고 메탄-프로판계에 대해서는 이 외에 δV, δn 수정 변수가 더 필요했다.

Significant structure theory was applied to some liquid mixture systems ranging from simple monatomic molecule systems to polyatomic molecule systems, and the activity coefficients γ of the liquid mixture systems were calculated over whole mole fractions using the following thermodynamic relation RTln γi = (∂AE / ∂Ni)T,V,Nj where AE represents the excess Helmholtz free energy, and Ni is the number of molecules of component i. The activity coefficients of the solutions such as monatomic molecule systems (Ar-Kr, Kr-Xe) and diatomic molecule systems (Ar-O2, N2-CO) and CH4-Kr systems whose components have similar shapes for intermolecular potential curves were calculated successfully only with the δEs, correction parameter for energy Es, for mixture systems. For other systems such as Ar-N2, O2-N2 and CH4-C3H8 whose components have dissimilar intermolecular potential curve shapes an additional correction parameters δV and even one more parameter δn were necessary [see Eqs.(10)∼(12)].

395 - 403
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