• Bulletin of the Korean Chemical Society
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• v.27 no.12
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• pp.2040-2044
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• 2006

Dielectric studies of methyl acrylate with 1-propanol, 1-butanol, 1-heptanol and 1-octanol binary mixtures have been carried out over the frequency range from 10 MHz to 10 GHz at temperatures of 283, 293, 303 and 313 K using Time Domain Reflectometry (TDR) for various concentrations. The Kirkwood correlation factor and excess inverse relaxation time were determined and discussed to yield information on the molecular structure and dynamics of the mixture. The values of the static dielectric constant, relaxation time and the Kirkwood correlation factor decrease with increased concentration of methyl acrylate in alcohol. The Bruggman plot shows a non-linearity of the curves for all the systems studied indicates the heterointeraction which may be due to hydrogen bonding of the OH group of alcohol with C=O of the methyl acrylate. The excess inverse relaxation time values are negative for all the systems at all the temperatures indicates that the solute-solvent interaction hinders the rotation of the dipoles of the system.

• Journal of Advanced Marine Engineering and Technology
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• v.26 no.2
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• pp.209-218
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• 2002

The temperature field of a counterflow non-premixed flame is investigated using thermocouples of two sizes. A thermal balance is performed on the thermocouple in order to calculate the magnitude of the radiation corrections involved. Both the thermocouple wire and bead are separately considered to be the relevant thermal surface to which convective heat transfer takes place, and from which radiation lasses occur. The flame is also simulated by using a detailed chemical kinetic mechanism in a previously developed computer code. The local thermo-physical properties of the gas mixture, required to calculate the corrections, are determined both from the simulation, and by approximating the properties of the mixture as those of molecular nitrogen at the measured temperatures. It is concluded that the thermocouple wire is the appropriate thermal surface to which radiation corrections apply, in the absence of information about the gas mixture, its properties can be reasonably approximated by those of nitrogen rm ($N_2$), and the radiation corrections are very sensitive to misalignments in the temperature and velocity fields.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• International Journal of CAD/CAM
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• v.7 no.1
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• pp.91-101
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• 2007

To understand the structure of molecules, various computational methodologies have been extensively investigated such as the Voronoi diagram of the centers of atoms in molecule and the power diagram for the weighted points where the weights are related to the radii of the atoms. For a more improved efficiency, constructs like an $\alpha$-shape or a weighted $\alpha$-shape have been developed and used frequently in a systematic analysis of the morphology of molecules. However, it has been recently shown that $\alpha$-shapes and weighted $\alpha$-shapes lack the fidelity to Euclidean distance for molecules with polysized spherical atoms. We present the theory as well as algorithms of $\beta$-shape and $\beta$-complex in $\mathbb{R}^3$ which reflects the size difference among atoms in their full Euclidean metric. We show that these new concepts are more natural for most applications and therefore will have a significant impact on applications based on particles, in particular in molecular biology. The theory will be equivalently useful for other application areas such as computer graphics, geometric modeling, chemistry, physics, and material science.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.48 no.5
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• pp.379-384
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• 1999

Langmuir-Blodgett(LB) films which have high ordered orientation and ordering structure are fabricated by LB method which deposit the ultra-thin films of organic materials at a molecular level. The electrical characteristics of stearic acid LB ultra-thin films for the horizontal direction were investigated to develop the gas sensor using LB ultra-thin films. The optimal deposition condition to deposit the LB ultra-thin films was obtained from $\pi-A$ isotherms and the deposition status of stearic acid LB ultra-thin films was verified by the measurement of deposition ratio, UV-absorbance, and electrical properties for LB ultra-thin films. The conductivity of stearic acid LB ultra-thin films for horizontal direction was about $10_{-8}[S/cm]$. The activation energy for LB ultra-thin films with respect to variation of temperature was about 1.0[eV], which was correspond to semiconductor material. The response characteristics for organic gas were confirmed by measuring the response time, recovery time, and reproducibility of the LB ultra-thin to each organic gas. Also, the penetration and adsorption behavior of gas molecule were confirmed through the organic gas response characteristics of LB ultra-thin films with respect to temperature.

• Journal of Biomedical Engineering Research
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• v.32 no.2
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• pp.85-92
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• 2011

Bioluminescence imaging (BLI) is the most sensitive animal imaging technique for molecular imaging research. Generally, highly sensitive CCD is used to detect an optical probe introduced in a living mouse. However, in many cases, the light signal emitted from a probe is too small to detect because it is scattered and attenuated by the tissue prior to being detected. The problem is that scattering and attenuation not only inhibit accurate measurement but also make image quality down. Thus we introduced a new method to reduce noise by using property of CCD and method to improve image quality of bioluminescence image by using two steps Gaussian blurring.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.4 no.4
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• pp.739-744
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• 2000

As DNA sequences have been known through the Genome project the techniques for dealing with molecule-level gene information are being made researches briskly. It is also urgent to develop new computer algorithms for making databases and analyzing it efficiently considering the vastness of the information for known sequences. In this respect, this paper studies the association rule search algorithms for finding out the characteristics shown by means of the association between promoter sequences and genes, which is one of the important research areas in molecular biology. This paper treat biological data, while previous search algorithms used transaction data. So, we design a transformed association rule algorithm that covers data types and biological properties. These research results will contribute to reducing the time and the cost for biological experiments by minimizing their candidates.

• Polymer(Korea)
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• v.35 no.3
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• pp.232-237
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• 2011

The relaxation spectra of polyacrylonitrile-poly(vinyl chloride) copolymer filament fibers were obtained by applying the experimental stress relaxation curves to the theoretical equation of relaxation spectrum. The theoretical equation of relaxation spectrum was derived from the Ree-Eyring and Maxwell model. The experimental of stress relaxation was carried out using a tensile tester with a solvent chamber. The determination of relaxation spectra was performed by computer calculation. From the relaxation spectra, the fine structures, viscoelastic properties and hole volumes of solid polymers were studied. It was observed that the relaxation spectra of these samples were directly related to the distribution of molecular weights and self diffusions of flow segments.

• Advances in Energy Research
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• v.3 no.2
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• pp.117-124
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• 2015

In this paper, we have reported an enhancement in thermoelectric properties of un-doped zinc oxide (ZnO) grown by molecular beam epitaxy (MBE) on silicon (001) substrate by annealing treatment. The grown ZnO thin films were annealed in oxygen environment at $500^{\circ}C-800^{\circ}C$, keeping a step of $100^{\circ}C$ for one hour. Room temperature Seekbeck measurements showed that Seebeck coefficient and power factor increased from 222 to $510{\mu}V/K$ and $8.8{\times}10^{-6}$ to $2.6{\times}10^{-4}Wm^{-1}K^{-2}$ as annealing temperature increased from 500 to $800^{\circ}C$ respectively. This observation was related with the improvement of crystal structure of grown films with annealing temperature. X-ray diffraction (XRD) results demonstrated that full width half maximum (FWHM) of ZnO (002) plane decreased and crystalline size increased as the annealing temperature increased. Photoluminescence study revealed that the intensity of band edge emission increased and defect emission decreased as annealing temperature increased because the density of oxygen vacancy related donor defects decreased with annealing temperature. This argument was further justified by the Hall measurements which showed a decreasing trend of carrier concentration with annealing temperature.

• The Korean Journal of Physiology and Pharmacology
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• v.23 no.5
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• pp.295-303
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• 2019

A heart simulator, UT-Heart, is a finite element model of the human heart that can reproduce all the fundamental activities of the working heart, including propagation of excitation, contraction, and relaxation and generation of blood pressure and blood flow, based on the molecular aspects of the cardiac electrophysiology and excitation-contraction coupling. In this paper, we present a brief review of the practical use of UT-Heart. As an example, we focus on its application for predicting the effect of cardiac resynchronization therapy (CRT) and evaluating the proarrhythmic risk of drugs. Patient-specific, multiscale heart simulation successfully predicted the response to CRT by reproducing the complex pathophysiology of the heart. A proarrhythmic risk assessment system combining in vitro channel assays and in silico simulation of cardiac electrophysiology using UT-Heart successfully predicted drug-induced arrhythmogenic risk. The assessment system was found to be reliable and efficient. We also developed a comprehensive hazard map on the various combinations of ion channel inhibitors. This in silico electrocardiogram database (now freely available at http://ut-heart.com/) can facilitate proarrhythmic risk assessment without the need to perform computationally expensive heart simulation. Based on these results, we conclude that the heart simulator, UT-Heart, could be a useful tool in clinical medicine and drug discovery.