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.

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.

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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전무식 문예운동사 2019 문예운동 Vol.- No.141

6각형 고리의 신비, 육각수

전무식,Jeon, Mu-Sik 한국상하수도협회 2004 한국상하수도협회지 Vol.5 No.-

Comparison between Improved Onno's Free Volume Approximation in Cell Theory and Significant Structure Theory of Liquid

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.

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.

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.

Theoretical Calculation of Activity Coefficients of Liquid Mixtures

문대원,전무식,이태규,Moon Dae-Won,Jhon Mu Shik,Lee Taikyue Korean Chemical Society 1977 대한화학회지 Vol.21 No.6

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$(Ar-O_2,\;N_2-CO)$와 메탄-크립톤계의 액체혼합물의 활동도 계수는 ${\delta}E_s$ 수정 변수에 의해 좋은 결과를 얻었다. 아르곤-질소, 산소-질소, 그리고 메탄-프로판계에 대해서는 이 외에 ${\delta}$V, ${\delta}$n 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 ${\gamma}$ of the liquid mixture systems were calculated over whole mole fractions using the following thermodynamic relation $RTln_{{\gamma}i} = (\frac{{\partial A}^E}{{\partial N}_i})_{T,V,N_i} $ where $A^E$ represents the excess Helmholtz free energy, and $N_i$ 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 $(Ar-O_2,\;N_2-CO)$ and $CH_4-Kr$ systems whose components have similar shapes for intermolecular potential curves were calculated successfully only with the ${\delta}E_s$, correction parameter for energy $E_s$, for mixture systems. For other systems such as $Ar-N_2,\;O_2-N_2\;and\;CH_4-C_3H_8$ whose components have dissimilar intermolecular potential curve shapes an additional correction parameters ${\delta}$V and even one more parameter ${\delta}$n were necessary [see Eqs.(10)∼(12)].

Theoretical Prediction of the Thermodynamic Properties of Liquid-Crystalline p-Azoxyanisole

도영규,전무식,이태규,Youngkyu Do,Mu Shik Jhon,Taikyue Ree Korean Chemical Society 1976 대한화학회지 Vol.20 No.2

액체에 대한 significant structure theory 와 상의 전이에 대한 Bragg-Williams근사를 사용하여 액정 화합물인 p-azoxyanisole의 열역학적 성질을 nematic phase와 isotropic phase의 온도범위에 걸쳐 계산하였다. Isotropic phase는 일반적인 액체로 보았으며 nematic phase는 액체적인 성질외에도 분자쌍극자의 배열에 의한 영향도 고려하였다. p-Azoxyanisole의 액체적인 성질은 significant structure theory로 기술하였으며 분자쌍극과 배열에 의한 영향은 Bragg-Williams 근사로써 고려하였다. 부피, 증기압, 정압비열, 열팽창계수, nematic-isotropic 전이점에서의 엔트로피 엔탈피 변화, 절대엔트로피, Helmholtz free energy등을 계산하여 실험치와 비교하였다. The significant structure theory of liquids and the Bragg-Williams approximation of phase transition theory have been applied to the calculation of the thermodynamic properties of p-azoxyanisole which exhibits a liquid crystal phase of the nematic type. The isotropic phase was treated as a normal liquid; and for the nematic phase, in addition to its liquidity, the effect due to the arrangement of molecular-dipoles was considered. The liquidity of the p-azoxyanisole was described by the significant structure theory of liquids, and the Bragg-Williams approximation was used to consider the effect due to the arrangement of molecular-dipoles. The molar volume, vapor pressure, heat capacity at constant pressure, thermal expansion coefficient, compressibility, entropy and enthalpy change at the nematic-isotropic phase transition point, absolute entropy, and absolute Helmholtz free energy were calculated over the temperature range of the nematic and isotropic phases. The calculated results of the thermodynamic properties were compared with the experimental data.