• Nuclear Medicine and Molecular Imaging
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• v.42 no.2
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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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• v.10 no.2
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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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• v.15 no.3
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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.

• Transactions of the Korean Society of Automotive Engineers
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• v.1 no.1
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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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• v.17 no.11
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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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• v.14 no.4
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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.

• Transactions of Materials Processing
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• v.10 no.6
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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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• v.34 no.10
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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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• 1994.10a
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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.

• Journal of the Korean Chemical Society
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• v.43 no.6
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• pp.699-706
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• 1999

The purpose of this study was to investigate high school students' conceptions and conceptual types on molecular kinetic theory of gases. Data was collected by a series of semi-structured and in-depth interviews, and has been analyzed. This study showed that the students came to science classes with various prior conceptions of many disciplinary topics. Their conceptual types of their prior knowledge were distinguished as superficial terms-speaking, partial sense-making, and causal sense-making by the degrees of organization and elaboration of conceptual networks. These conceptual types had influence on the ways students understand and think of science, a stability of their conceptions, a tendency to distinguish school science from everyday science, and building a meaning of concept in contexts. It was referred that the students didn't have proper understanding on the nature of scientific knowledge and had been limited their participations as active learners. Therefore, in order for students to experience conceptual change, they must have opportunities of manifesting their own thinking, taking part in discussions, and promoting their motivations and metacognition of knowing and learning science.