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Domain Structure of Liguid Water According to the Theory of Intermolecular Forces
전무식,조웅인,Mu Shik Jhon,Ung In Cho Korean Chemical Society 1972 대한화학회지 Vol.16 No.3
In the past years, a number of theories have been published to elucidate the structure of liquid water. common to most of these theories is that water mainly consist of several different kinds of clusters and also hydrogen bonds in water may be bent to some degree. Recentrly, in a series of paper, Jhon and Eyring successfully explained thermodynamic, dielectric, surface and transport properites of water, assuming that it contains small domains of about 46 molecules. According to the theory, the cluster size does not change with temperature, but the cluster concentration changes. In this paper, the potential function for the hydrogen bond, the dispersion energy and dipole-dipole interaction terms. The calculated results show that the domain of nearly 46 molecules is energetically most probable, and its size is independent of temperature. And also, we evaluated the effect of angel variation of the bent hydrogen bond. In addition, the relaxation energy different for ice and water is also explained by this method.
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Theoretical Study of the Hydration of the B - DNA
전무식 생화학분자생물학회 1983 BMB Reports Vol.9 No.4
A thebretical study of the hydration of the B-form of DNA has been carried out using empirical potential energy function. In the first stage the hydration scheme of a model compound representing the B-DNA has been determined and the results have been shown to agree to a large extent with those of refined ab initio-SCF computations. Tn the second stage, the stabiuization energy due to the presence of, water in the first hydration shell was computed by considering the hydrated helix as a supermolecule. The computations indicate appreciable stabilization. The different components contributing to the overall stabilization are determined and analysed.
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The Significant Structures of Liquid Fluorine
전무식,장세헌,Jhon, Mu-Shik,Chang, Sei-Hun Korean Chemical Society 1964 대한화학회지 Vol.8 No.2
H. Eyring등에 의하여 제안된 액체구조에 관한 이론에 따라서 액체의 partition function을 정하였다. parameter $E_S$, $V_S$, ${\theta}$, a는 앞서 저자들에 의해 제안된 방법에 의하여 정하였고, 이렇게 정해진 partition function을 써서 액체의 몰부피, 증기압, 한계점. 증발엔트로피 및 표면장력등을 계산한 결과 실측치와 잘 맞는 값을 얻었다. The partition function of liquid fluorine were developed by applying the theory of significant structures in liquids. The molar volume, vapor pressure, entropy of vaporization and surface tension of the liquid were calculated over a wide temperature range. The critical properties for the liquid were also calculated. The results show good agreement with experimental observations.
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전무식,MU SHIK JHEN Korean Chemical Society 1967 대한화학회지 Vol.11 No.2
액체에 대한 Significant Structure Theory와 자유부피계산시 수정된 Onno근사법을 사용한 Cill Theory와의 통계역학적 분배함수에 대하여 이론적으로 비교 논의하였다. The statistical mechanical basis of the significant structure theory was compared and discussed with the improved Onno's approximation in the cell theory.
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Sweet Taste Mechanism of 1-Alkoxy-4-nitroaniline
김의락,전무식,채영복,U. R. Kim,M. S. Jhon,Y. B. Chae Korean Chemical Society 1973 대한화학회지 Vol.17 No.6
반실험적인 양자역학 이론인 extended Huckel theory를 nitroaniline, 1-methoxy-4-nitroaniline과 1-ethoxy-4-nitroaniline에 적용하여 정량적으로 변화하는 sweetness기구를 구명코져 nitroaniline을 coplanar로 두고 ortho치환체의 geometrical rotation을 시켰을 때 charge density와 sweetness와의 상관관계를 설명하였다. A semiempirical molecular orbital theory which is known as extended H ckel theory is applied to explain the sweet taste mechanism of nitroaniline, 1-methoxy-4-nitroaniline, and 1-ethoxy-4-nitroaniline which has different sweetness respectively. In this paper, the assumption is made that the nitroaniline is coplanar. The relationship between charge density and sweetness has been calculated according to the geometrical rotation of the orthosubstitute of nitroanilines. It has been shown that the calculated results are consistent with the experimental order of the relative sweetness.
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Theoretical Study of the Hydration of Collagen
이종명,전무식,Lee Jong Myung,Jhon Mu Shik Korean Chemical Society 1978 대한화학회지 Vol.22 No.6
Collagen의 model compound인 poly(Gly-Pro-Pro)의 수화에 관해서 empirical ppotential energy 함수를 사용하여 이론적으로 연구하였다. 물 분자와 model compound 간의 상호작용 energy를 최소화시켜서 물 분자들의 위치와 결합 energies를 계산하였다. 다음에는 일차수화층에 물이 붙음으로써 생기는 안정화 energy를 계산하고, 전체 안정화에 기여하는 여러 energy components의 기여도에 대해 논의하였다. A theoretical study of the hydration of the model compound of collagen, poly(Gly-Pro-Pro), has been carried out using empirical potential energy functions. The optimum locations and binding energies of water molecules bound to the model compound have been determined by minimizing the interaction energy. The stabilization energy due to the presence of water in the first hydration shell has been evaluated by comparing the internal interaction energies between the different groups of the model compound in its non-hydrated and hydrated states. The different energy components contributing to the overall stabilization are determined and discussed.
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Derivation of the WLF Equation from the Theory of Rate Process
이태규,전무식,Ree, Tai-Kyue,Jhon, Mu-Shik Korean Chemical Society 1970 대한화학회지 Vol.14 No.1
"Significant liquid structure"의 이론과 반응 속도 이론을 이용 WLF점도식 꼴을 도출하였다. 반 실험적 WLF 점도식 내 실험 Parameter와 도출된 이론식 중의 해당된 항을 비교 검토하였다. The WLF equation is derived from the theory of rate processes in conjunction with the theory of liquids of significant structures. The empirical parameters in the WLF equation are discussed and compared with the corresponding quantities in the derived equation.
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Significant Structure of Liquid Ammonia
이해방,전무식,장세헌,Lee, Hai-Bang,Jhon, Mu-Shik,Chang, Sei-Hun Korean Chemical Society 1964 대한화학회지 Vol.8 No.4
Modified significant structure theory of liquid를 써서 액체 암모니아의 partition function을 정하여 액체 암모니아의 몰부피, 증기압, 한계점, 증발엔트로피, 표면장력을 계산한 결과 실측치와 잘 맞는 값을 얻었다. The partition function of liquid ammonia was developed by applying the modified significant structure theory of liquid.$^5$ The molar volume, vapor pressure, vaporization entropy were calculated over a wide temperature range. The critical properties for the liquid were also calculated. And surface tensions of the liquid were calculated in a similar manner developed for water by Chang and Pak.$^{10}$ The results show good agreement with experimental observations.
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