• Bulletin of the Korean Chemical Society
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• 제7권6호
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• pp.448-453
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• 1986

Two contributions to the activation barrier of the $S_N2$ reaction, intrinsic and thermodynamic, are discussed in connection with the predictive power of various rate-equilibrium relationships. It has been shown that the PES models can only give correct predictions of changes in structure and energy of the transition state if the activation barrier is dictated by the thermodynamic factor. We concluded that the identity and dissociative $S_N2$ reactions are dominated by the intrinsic component while associative $S_N2$ reactions are predominantly of thermodynamic controlled. Thus in the former cases, the PES models fail, whereas in the latter cases predictions based on the intrinsic factor, the quantum mechanical models, fail. Finally in a general case of equal contributions by thermodynamic and intrinsic factors, the $SN_2$ reaction proceeds by a synchronous process with zero net charge on the reaction center, for which predictions of substituent effects will be the same as for the intrinsic control case.

• 대한화학회지
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• 제35권4호
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• pp.308-315
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• 1991

단순한 쿨롱액체들의 채심입방정계의 구조와 열역학적 성질들은 일성분 플라즈마에 대한 섭동론으로부터 계산된다. 섭동론(PT)과 Monte Cario(MC) 데이타의 비교는 좋은 일치를 보인다. 강체구 섭동론은 일성분 플라즈마 같은 먼 거리의 인력계에 적절하다. PT와 MC 데이타에 대한 동경 분포함수(g(r))와 구조인자(S(q))의 비교에서 일치를 보인다. 따라서 섭동론은 쿨롱액체의 성질 및 구조를 설명하는데 유용한 방법이다.

• Selected Papers of The Society of Naval Architects of Korea
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• 제2권1호
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• pp.106-128
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• 1994

An elasto-plastic-damage constitutive model for ductile materials is proposed within the framework of a thermodynamic approach of continuum damage mechanics (CDM) in which internal irreversible thermodynamic changes of micro-structure of materials such as plastic deformation and damage evolution are considered as thermodynamic state variables. The new constitutive model can predict not only the elasto-plastic behaviors but also the sequential stiffness degradation process of ductile materials more rationally.

• BMB Reports
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• 제34권1호
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• pp.1-7
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• 2001

Structural and physical properties of type wild type and various selected mutants of the vnd/NK-2 homeodomain, the protein product of the homeobox, and the implication in genetic disease are reviewed. The structure, dynamics and thermodynamics have been Investigated by NMR and by calorimetry. The interactions responsible for the nucleotide sequence-specific binding of the homeodomain to its consensus DNA binding site have been identified. There is a strong correlation between significant structural alterations within the homeodomain or its DNA complex and the appearance of genetic disease. Mutations in positions known to be important in genetic disease have been examined carefully For example, mutation of position 52 of vnd/NK-2 results in a significant structural modification and mutation of position 54 alters the DNA binding specificity and amity The $^{15}N$ relaxation behavior and heteronuclear Overhauser effect data was used to characterize and describe the protein backbone dynamics. These studies were carried out on the wild type and the double mutant proteins both in the free and in the DNA bound states. Finally, the thermodynamic properties associated with DNA binding are described for the vnd/NK-2 homeodomain. These thermodynamic measurements reinforce the hypothesis that water structure around a protein and around DNA significantly contribute to the protein-DNA binding behavior. The results, taken together, demonstrate that structure and dynamic studies of proteins combined with thermodynamic measurements provide a significantly more complete picture of the solution behavior than the individual studies.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2281-2285
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• 2013

The electronic structure, optical spectra, and thermodynamic properties of the three FOX-7 polymorphs (${\alpha}$, ${\beta}$, and ${\gamma}$) have been studied systematically using density functional theory. The LDA (CA-PZ) and generalized gradient approximation (GGA) (PW91) functions were used to relax the three FOX-7 phases without any constraint. Their density of states and partial density of states were calculated and analyzed. The band gaps for the three phases were calculated and the sequence of their sensitivity was presented. Their absorption coefficients were computed and compared. The thermodynamic functions including enthalpy (H), entropy (S), free energy (G), and heat capacity ($C_p$) for the three phases were evaluated.

• Structural Engineering and Mechanics
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• 제81권2호
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• pp.205-217
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• 2022

The thermodynamic properties of shaft lining concrete (SLC) are important evidence for the design and construction, and the spatial variability of concrete materials can directly affect the stochastic thermal analysis of the concrete structures. In this work, an array of field experiments of the concrete materials are carried out, and the statistical characteristics of thermophysical parameters of SLC are obtained. The coefficient of variation (COV) and scale of fluctuation (SOF) of uncertain thermophysical parameters are estimated. A three-dimensional (3-D) stochastic thermal model of concrete materials with heat conduction and hydration heat is proposed, and the uncertain thermodynamic properties of SLC are computed by the self-compiled program. Model validation with the experimental and numerical temperatures is also presented. According to the relationship between autocorrelation functions distance (ACD) and SOF for the five theoretical autocorrelation functions (ACFs), the effects of the ACF, COV and ACD of concrete materials on the uncertain thermodynamic properties of SLC are analyzed. The results show that the spatial variability of concrete materials is subsistent. The average temperatures and standard deviation (SD) of inner SLC are the lowest while the outer SLC is the highest. The effects of five 3-D ACFs of concrete materials on uncertain thermodynamic properties of SLC are insignificant. The larger the COV of concrete materials is, the larger the SD of SLC will be. On the contrary, the longer the ACD of concrete materials is, the smaller the SD of SLC will be. The SD of temperature of SLC increases first and then decreases. This study can provide a reliable reference for the thermodynamic properties of SLC considering spatial variability of concrete materials.

• Korean Chemical Engineering Research
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• 제49권3호
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• pp.361-366
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• 2011

몬테칼로 시뮬레이션 방법을 사용하여 유기화합물의 열역학적 물성을 예측하는 새로운 분자 시뮬레이션 소프트웨어를 개발하였다. 분자 구조, 분자간 포텐셜 에너지 함수와 엄밀한 통계역학적 원리로부터 많은 분자들을 포함한 계의 거동에 대한 확률 분포를 구하고 거시적인 계의 열역학적 물성을 계산한다. 본 연구에서 개발된 소프트웨어 cheMC는 윈도우즈 플랫폼에 기반하여 사용자 접근성이 좋고, 가시화 도구 및 차트 생성 기능 등 직관적인 인터페이스로 시뮬레이션 관리가 쉽다. 분자 시뮬레이션은 기존의 상태 방정식을 사용한 열역학 물성 연구를 보완하고, 향후 그 역할이 점점 더 커질 것으로 기대된다.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2011년도 춘계학술대회 초록집
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• pp.150.1-150.1
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• 2011

Structure-II hydrate has been highlighted due to its higher gas storage capacity and favorable thermodynamic conditions. In this study, we introduce a new structure-II hydrate former, tert-butyl hydroperoxide (TBHP) and confirm the structural characteristics through High-Resolution Powder Diffraction (HRPD), $^{13}C$ solide-state NMR and Ramanspectroscopy. Here,we also investigated the thermodynamic stability of binary(TBHP+gaseous) clathrate hydrates. The experimental data were generated using an isochoric pressure-search method. The dissociation data for (TBHP +gaseous) clathrate hydrates are compared with the other hydrocarbon hydrate and pure gaseous hydrate.

• Nuclear Engineering and Technology
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• 제14권1호
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• pp.10-16
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• 1982

액체특성구조이론을 액체 갈륨의 구조와 성질연구에 적용하였다. 이 연구에서 액체 Ga 속에는 $\beta$-Ga와 비슷한 구조와 $\alpha$-Ga와 비슷한 구조의 두가지가 있다는 가정을 하여 액체분배함수를 구하였다. 이를 사용하여 넓은 온도 범위에서 액체 Ga의 열역학적 및 수송학적 성질을 구하였다. 계산결과는 실험치와 잘 일치함을 보여주고 있다.

• 한국세라믹학회:학술대회논문집
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• 한국세라믹학회 2002년도 추계총회 및 연구발표회 초록집
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• pp.16-16
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• 2002