• 대한화학회지
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• 제65권6호
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• pp.419-432
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• 2021

According to the transition state (TS) theory, Gaussian software and Yao and Lin (YL) method, the thermodynamics and kinetic data respectively were calculated, and anharmonic effect was considered for related reactions of NO₃. The methods of calculating and fitting kinetic and thermodynamics parameters were provided by least square method and related equations in this paper. Notably, the fitted E of Arrhenius equation was close to the calculated barrier of related reaction by QCISD(T) method. Therefore, the kinetic fitting result can well express the physical meaning of E in Arrhenius equation. Besides, the conversion process and the reaction mechanism of NO₃ were researched. For NO₃, it seemed that its instability results from its easy reaction with other substances rather than the decompose reaction of itself.

• Geomechanics and Engineering
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• 제9권4호
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• pp.531-545
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• 2015

Two fundamental issues exist in the damage theory of geo-material based on the concept of thermodynamics: existence or nonexistence of the dissipation potential, and whether the dissipation potential could be decoupled into a damage potential and a plastic one or not. Thermodynamics theory of elastoplastic damage assumes the existence of dissipation potential, but the presence of dissipation potential is conditional. Based on the dissipation inequality in accord with the second law of thermodynamics, the sufficient and necessary conditions are given for the existence of the dissipation potential separately in total and incremental forms firstly, and proved strictly in theory. With taking advantage of the basic mechanical properties of geo-materials, the nonexistence of the dissipative potential is verified. The sufficient and necessary conditions are also given and proved for the decoupling of the dissipation potential of geo-materials in total and incremental forms. Similarly, the non-decoupling of the dissipation potential has also been proved, which indicates the dissipation potential of geo-materials in total or incremental forms could not be decoupled into a dissipative potential for plasticity and that for damage respectively. The research results for the fundamental issues in the thermodynamics theory of damage will help establish and improve the theoretic basis of elastoplastic damage constitutive model for geo-materials.

• Geomechanics and Engineering
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• 제9권5호
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• pp.569-583
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• 2015

Two fundamental issues exist in the damage theory of geo-material based on the concept of thermodynamics: existence or nonexistence of the dissipation potential, and whether the dissipation potential could be decoupled into a damage potential and a plastic one or not. Thermodynamics theory of elastoplastic damage assumes the existence of dissipation potential, but the presence of dissipation potential is conditional. Based on the dissipation inequality in accord with the second law of thermodynamics, the sufficient and necessary conditions are given for the existence of the dissipation potential separately in total and incremental forms firstly, and proved strictly in theory. With taking advantage of the basic mechanical properties of geo-materials, the nonexistence of the dissipative potential is verified. The sufficient and necessary conditions are also given and proved for the decoupling of the dissipation potential of geo-materials in total and incremental forms. Similarly, the non-decoupling of the dissipation potential has also been proved, which indicates the dissipation potential of geo-materials in total or incremental forms could not be decoupled into a dissipative potential for plasticity and that for damage respectively. The research results for the fundamental issues in the thermodynamics theory of damage will help establish and improve the theoretic basis of elastoplastic damage constitutive model for geo-materials.

• 한국산학기술학회논문지
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• 제16권10호
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• pp.6799-6806
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• 2015

최근 물류센터는 대형화 첨단화에 따른 다양한 설비 및 장비의 도입으로 전기에너지 소비가 급격히 증가하고 있다. 본 연구는 물류센터의 전기에너지 사용 현황 및 소비 특성을 정량적으로 분석하고, 효율을 평가하기 위한 전기에너지 표준소비량을 추정하는 모형을 구축하는 것을 목적으로 한다. 제시된 모형은 물류센터의 온도요인이 전기에너지 소비에 큰 영향을 미치는 특성을 효과적으로 반영하기 위하여 열역학 이론을 도입하였다. 모형은 물류센터 벽면의 열전도, 출입문 열대류 및 취급물품의 열 손실로 구성된 냉동기 운용에너지 부문과 물류활동을 위한 기계설비의 전력소모 부문으로 구성된다. 모형은 또한 물류센터 운영자가 에너지 소비 효율을 평가하고 개선전략을 수립하는 것을 지원할 수 있도록 다양한 설명변수들을 포함한다. 실제 물류센터의 에너지 소비량을 기반으로 본 연구에서 개발된 모형의 적용성이 평가된다.

• 한국막학회:학술대회논문집
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• 한국막학회 2005년도 추계 총회 및 학술발표회
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• pp.96-101
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• 2005

A theory for the material transports through ion exchange membrane has been developed on the basis of nonequilibrium thermodynamics by removing the assumption of solvent flow in the previous paper and applied to a detailed study of the ionic transport properties of new charged mosaic membrane(CMM) system. The CMM having two different fixed charges in the polymer membrane indicated unique selective transport behavior then ion-exchange membrane. The separation behavior of ion transport across the CMM with a parallel array of positive and negative functional charges were investigated. It was well-known the analysis of the volume flux and solute flux based on nonequilibrium thermodynamics. Our suggests preferential salt transport across the charged mosaic membranes. Transport properties of heavy metal ions, $Mg^{2+}$, $Mn^{2+}$and sucrose system across the charged mosaic membrane were estimated. As a result, we were known metal salts transport depended largely on the CMM. The reflection coefficient indicated the negative value that suggested preferential material transport and was independent of charged mosaic membrane thickness.

• 한국응용과학기술학회지
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• 제27권4호
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• pp.452-460
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• 2010

Any theory of liquid should account for interactions between molecules, since molecules in a liquid are close to each other. For this matter statistical-mechanical methodology has been used and various models have been proposed on the basis of this methodology. Among them Kirkwood-Buff solution theory has attracted a lot of interest, because it is regarded as being the most powerful. In this article Kirkwood-Buff solution theory is revisited and its key equations are derived. On the way to these equations, the concepts of pair correlation function, radial distribution function, Kirkwood-Buff integration are explained and implemented. Since complexity of statical mechanics involved in this theory, the equations are applied to one-component systems and the results are compared to those obtained by classical thermodynamics. This may be a simple way for Kirkwood-Buff solution theory to be examined for its validity.

• Macromolecular Research
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• 제11권1호
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• pp.53-61
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• 2003

A molecular-thermodynamic model is developed for the salt-induced protein precipitation. The protein molecules interact through four intermolecular potentials. An equation of state is derived based on the statistical mechanical perturbation theory with the modified Chiew's equation for the fluid phase, Young's equation for the solid phase as the reference system and a perturbation based on the protein-protein effective two body potential. The equation of state provides an expression for the chemical potential of the protein. In a single protein system, the phase separation is represented by fluid-fluid equilibria. The precipitation behaviors are simulated with the partition coefficient at various salt concentrations and degree of pre-aggregation effect for the protein particles. In a binary protein system, we regard the system as a fluid-solid phase equilibrium. At equilibrium, we compute the reduced osmotic pressure-composition diagram in the diverse protein size difference and salt concentrations.

• 기계저널
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• 제16권3호
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• pp.271-276
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• 1976

A theory has been developed for impact heating as well as thermodynamics of impact. The result is very simple and convenient for engineering applications : T=$T(\frac{{V_0}}{V})^{\gamma}$, $where T_0$ and T are the temperatures before and after the impact, $V_0$/ and V the volumes before and after the impact, and $\gamma$ the Gruneisen constant, given in a table in this paper.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 추계학술대회
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• pp.1378-1383
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• 2003

A ferroelectric (called piezoelectric afterwards) wafer has been widely used as a key component of actuators or sensors of a layer type. According to recent researches, the piezoelectric wafer behaves in a nonlinear way under excessive electro-mechanical loadings. In the present paper, one-dimensional constitutive equations for the nonlinear behavior of a piezoelectric wafer are proposed based on the principles of thermodynamics and a simple viscoplasticity theory. The predictions of the developed model are compared with experimental observations.

• 한국해양공학회지
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• 제10권2호
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• pp.136-145
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• 1996

The theory is based on two thermodynamic equations for the air mass in the air column and bydrodynamic equation for the relation between the response of the air in the water column and the incident wave. The numerical model is experimented in a two dimensional water tank and the caisson model with sloped front wall is tested in the large towing tank.