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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 34, Number 5
JKCSEZ 34(5)
October 20, 1990 

 
Title
Thermodynamic Characteristics of Alkanes C1-C5 and Benzene in K+ Ion Exchanged Zeolite L

칼륨 이온 치환 제올라이트 L 중의 C1-C5 알칼 및 벤젠의 열역학적 특성
Author
Sung Doo Moon, Yang Kim, Un Shik Kim, Dai Ung Choi

문성두, 김양, 김은식, 최대웅
Keywords
Abstract
칼륨 이온 치환 제올라이트 L과 C1-C5 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. C1-C5 알칸의 계산된 등량흡착열은 실험데이타와 잘 일치하였지만, 벤젠의 계산값은 실험 값보다 조금 크게 나타났다.

The potential energy of interaction of alkanes C1-C5 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 C1-C5, whereas the calculated isosteric heat for benzene was somewhat greater than that for the experimental value.

Page
389 - 395
Full Text
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