• Bulletin of the Korean Chemical Society
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• v.7 no.6
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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.

• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.308-315
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• 1991

The structure and thermodynamic properties of body centered cubic structure of simple Coulombic liquids are computed from the perturbation theory for one-component plasma. A comparison of perturbation theory (PT) and Monte Carlo (MC) simulation shows excellent agreement. The hardsphere perturbation theory is applicable to a long-range attractive system, such as the one-component plasma. A comparison of the radial distribution function (g(r)) and the structure factor (S(q)) for PT data and MC data shows agreement. Thus the perturbation theory is an applicable method to explain the structure and thermodynamic properties of Coulomb liquids.

• Selected Papers of The Society of Naval Architects of Korea
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• v.2 no.1
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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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• v.34 no.1
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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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• v.34 no.8
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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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• v.81 no.2
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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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• v.49 no.3
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• pp.361-366
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• 2011

By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.

• 한국신재생에너지학회:학술대회논문집
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• 2011.05a
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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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• v.14 no.1
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• pp.10-16
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• 1982

The significant structure theory of liquids has been successfully applied to liquid gallium. In this work, we have assumed that two structures exist simultaneously in liquid gallium. One is considered as loosely close packed $\beta$-Ga-like structure and the other is the remainder of solid $\alpha$-Ga or $\alpha$-Ga-like structure. This two structural model is introduced to construct the liquid partition function. Using the partition function, the thermodynamic and transport properties are calculated over a wide temperature range. The calculated results are quite satisfactory when compared with the experimental results.

• Proceedings of the Korean Ceranic Society Conference
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• 2002.10a
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• pp.16-16
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• 2002