• Nuclear Medicine and Molecular Imaging
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• 제42권2호
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• pp.145-152
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• 2008

Nuclear medicine imaging has an unique advantage of absolute quantitation of radioactivity concentration in body. Tracer kinetic analysis has been known as an useful investigation methods in quantitative study of in-vivo physiological function. The use of nuclear medicine imaging and kinetic analysis together can provide more useful and powerful intuition in understanding biochemical and molecular phenomena in body. There have been many development and improvement in kinetic analysis methodologies, but the conventional basic concept of kinetic analysis is still essential and required for further advanced study using new radiopharmaceuticals and hybrid molecular imaging techniques. In this paper, the basic theory of kinetic analysis and imaging techniques for suppressing noise were summarized.

• Bulletin of the Korean Chemical Society
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• 제10권2호
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• pp.167-171
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• 1989

Kinetic energy release in the fragmentation of tert-butylbenzene molecular ion was investigated using mass-analyzed ion kinetic energy spectrometry. Method to estimate kinetic energy release distribution (KERD) from experimental peak shape has been explained. Experimental KERD was in good agreement with the calculated result using phase space theory. Effect of dynamical constraint was found to be important.

• Bulletin of the Korean Chemical Society
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• 제15권3호
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• pp.241-245
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• 1994

A method has been developed to estimate the kinetic energy release originating from the reverse critical energy in unimolecular ion dissociation. Contribution from the excess energy was estimated by RRKM theory, the statistical adiabatic model and the modified phase space calculation. This was subtracted from the experimental kinetic energy release distribution (KERD) via deconvolution. The present method has been applied to the KERDs in $H_2$, loss from $C_6H_6^+$ and HF loss from ${CH_2CF_2}^+$. In the present formalism, not only the energy in the reaction coordinate but also the energy in some transitional vibrational degrees of freedom at the transition state is thought to contribute to the experimental kinetic energy release. Details of the methods for treating the transitional modes are found not to be critical to the final outcome. For a reaction with small excess energy and large reverse critical energy. KERD is shown to be mainly governed by the reverse critical energy.

• 한국자동차공학회논문집
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• 제1권1호
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• pp.59-65
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• 1993

In a spark ignition engine, in order to make research on flame propagation, attentive concentration should be paid on initial combustion stage about the formation and development of flame. In addition, the initial stage of combustion governs overall combustion period in a spark ignition engine. With the increase of the size of flame kernel, it could reach initial flame stage easily, and the mixture could proceed to the combustion of stabilized state. Therefore, we must study the theoretical calculation of minimum flame kernel radius which effects on the formation and development of kernel. To calculate the minimum flame kernel radius, we must know the thermal conductivity, flame temperature, laminar burning velocity and etc. The thermal conductivity is derived from the molecular kinetic theory, the flame temperature from the chemical reaction equations and the laminar burning velocity from the D.K.Kuehl's formula. In order to estimate the correctness of the theoretically calculated minimum flame kernel radius, the researcheres compared it with the RMaly's experimental values.

• Journal of Microbiology and Biotechnology
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• 제17권11호
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• pp.1789-1796
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• 2007

A ${\beta}$-glucosidase with the molecular mass of 160,000 Da was purified to homogeneity from cell extract of a cellulolytic bacterium, Cellulomonas uda CS1-1. The kinetic parameters ($K_m$ and $V_{max}$) of the enzyme were determined with pNP-cellooligosccharides (DP 1-5) and cellobiose. The molecular orbital theoretical studies on the cellulolytic reactivity between the pNP-cellooligosaccharides as substrate (S) molecules and the purified ${\beta}$-glucosidase (E) were conducted by applying the frontier molecular orbital (FMO) interaction theory. The results of the FMO interaction between E and S molecules verified that the first stage of the reaction was induced by exocyclic cleavage, which occurred in an electrophilic reaction based on a strong charge-controlled reaction between the highest occupied molecular orbital (HOMO) energy of the S molecule and the lowest occupied molecular orbital (LUMO) energy of the hydronium ion ($H_3O^+$), more than endocyclic cleavage, whereas a nucleophilic substitution reaction was induced by an orbital-controlled reaction between the LUMO energy of the oxonium ion ($SH^+$) protonated to the S molecule and the HOMO energy of the $H_2O_2$ molecule. A hypothetic reaction route was proposed with the experimental results in which the enzymatic acid-catalyst hydrolysis reaction of E and S molecules would be progressed via $SN_1$ and $SN_2$ reactions. In addition, the quantitative structure-activity relationships (QSARs) between these kinetic parameters showed that $K_m$ has a significant correlation with hydrophobicity (logP), and specific activity has with dipole moment, respectively.

• Korea-Australia Rheology Journal
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• 제14권4호
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• pp.161-174
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• 2002

A new technique for numerical calculation of viscoelastic flow based on the combination of Neural Net-works (NN) and Brownian Dynamics simulation or Stochastic Simulation Technique (SST) is presented in this paper. This method uses a "universal approximator" based on neural network methodology in combination with the kinetic theory of polymeric liquid in which the stress is computed from the molecular configuration rather than from closed form constitutive equations. Thus the new method obviates not only the need for a rheological constitutive equation to describe the fluid (as in the original Calculation Of Non-Newtonian Flows: Finite Elements St Stochastic Simulation Techniques (CONNFFESSIT) idea) but also any kind of finite element-type discretisation of the domain and its boundary for numerical solution of the governing PDE's. As an illustration of the method, the time development of the planar Couette flow is studied for two molecular kinetic models with finite extensibility, namely the Finitely Extensible Nonlinear Elastic (FENE) and FENE-Peterlin (FENE-P) models.P) models.

• 소성∙가공
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• 제10권6호
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• pp.449-456
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• 2001

The concept of stress wave was introduced through the quantized kinetic energy which is related to the potentional energy change of atom, molecular bond energy. Differentiated molecular bond energy $\varphi$() by the lst order displacement u becomes force F(F = d$\varphi$($u_i$)/du), if resversely stated, causing physically atomic displacement $u_i$. Such physical phenomena lead stress(force/area of applied force) can be expressed by wave equation of linearly quantized physical property. Through the stress wave concept, formation of dislocation, which could not explained easily from a theory of continuum mechanics, can be explained. Moreover, this linearly quantized stress wave equation with a stress concept for grains in a crystalline solid was applied to three typical metallic microstructures and a simple shape. The result appears to be a product from well treated equations of a quantized stress wave. From this result, it can be expected to answer the reason why the defect free and very fine diameters of long crystalline shapes exhibit ideal tensile strength of materials.

• Bulletin of the Korean Chemical Society
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• 제34권10호
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 1994년도 Proceedings of the Korea Automatic Control Conference, 9th (KACC) ; Taejeon, Korea; 17-20 Oct. 1994
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• pp.207-212
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• 1994

A mathematical model is developed for a batch reactor in which the free radical bulk copolymerization of styrene and acrylonitrile takes place. In this model, we introduce the free volume theory to quantify the diffusion controlled termination and propagation reactions, and develop a model for the chain length dependent termination reaction in the context of the pseudo kinetic rate constant method(PKRCM). The simulation results from this model are found to be in good agreement with experimental data under different copolymerization conditions. The present model can predict both the copolymer composition and the number and weight average molecular weights. These kinetic approaches provide greater insight into the performance of the batch reactor used for the free radical bulk copolymerization of styrene and acrylonitirle.

• 대한화학회지
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• 제43권6호
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• pp.699-706
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• 1999

기체분자운동론에 관한 고등학생들의 개념 및 개념유형에 대하여 반구조화된 심층면담과 오디오${\cdot}$비디오 기록을 분석하여 고찰하였다. 학생들은 학교학습 이전에 이미 다양한 개념들을 가지며, 개념망의 조직화와 정교화수준에 따라 세 가지 개념유형 즉, 피상적 용어사용, 부분적 의미형성, 인과적 의미형성으로 구분되었다. 이러한 개념유형은 학생들이 과학에 대해 이해하고 사고하는 방식, 개인 개념의 안정성, 학교 지식과 일상적인 지식의 분리 경향, 그리고 맥락에 따른 의미형성에 영향을 주었다. 이것은 학생들의 과학적 지식의 본성에 대한 이해 부족과 학습에 대한 주체의식 및 능동적인 참여의 제한으로 인한 결과로 해석된다. 이는 과학적 의미형성을 위해서 학생의 사고의 가치가 인정되고, 적극적인 토론과 합의의 기회가 주어져야함을 시사한다.