• Nuclear Engineering and Technology
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• v.11 no.1
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• pp.1-20
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• 1979

Neutron inelastic scattering studies on polycrystalline hydrates, NaBr-2$H_2O$ and BaCl$_2$-2$H_2O$ have been performed to observe librational modes. Assuming all observed peaks are from the $H_2O$ librational origin, the weighted frequency distribution functions are obtained by eliminating the contributions from the higher order processes. All of theoretical frequencies obtained using FG matrix method are dus to highly mixed modes, and therefore the modes identified as significant $H_2O$ librationat modes from their large potential energy distributions are assigned to the observed peaks. The H-bond interactions are estimated using a modified Lippincott Schroeder potential function, and the applicability of the potential function to the H-bond with highly bent or bifurcated configuration is examined on the basis of the shape of $H_2O$ librational potential energies. Some discussions are given on the usefulness of introducing O-H…Y bending terms in addition to the H…Y stretching in similar frequency calculation in order to obtain more information on the nature of H-bond. Also the purity and symmetry properties of the $H_2O$ librational modes are discussed using group theoretical analyses.

• Journal of the Korean Chemical Society
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• v.49 no.2
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• pp.129-137
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• 2005

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3889-3890
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• 2012

• Journal of the Korea Institute of Military Science and Technology
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• v.6 no.3
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• pp.86-102
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• 2003

Polynitrogen molecules are of great interest as potential high energy-density materials, and hence such structures of various isomers of nitrogen clusters have been calculated using molecular modeling techniques by the researchers from various sectors of scientific institutions. In this article, the predicted meta-stable structures of these hypothetical molecules have been thoroughly reviewed.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.221-223
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• 2013

Self-assembly of the molecular system of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) and the amide analogue (PTCDI) is of potential importance for organic semiconductor devices. Therefore we studied the density of states (DOS), the charge densities, and intermolacular bond lengths for PTCDA and PTCDI using the density functional theory calculations.

• Korean Journal of Soil Science and Fertilizer
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• v.47 no.3
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• pp.155-164
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• 2014

Recently interest on production of biogas from biomass resources has increased because of climate change in worldwide. In this study, anaerobic digestion efficiency of 17 different types of agricultural waste was evaluated using biochemical methane production potential estimated from the International biochemical methane potential standard method (Germany VDI4630). As a result, theoretical biochemical methane potential ($B_{th}$) of agricultural waste biomass ranged from 0.266 to $0.488Nm^3kg^{-1}$-Volatile Solid $(VS)_{added}$. Ultimate biochemical methane potential ($B_u$) of agricultural waste biomass ranged between 0.176 and $0.417Nm^3kg^{-1}-VS_{added}$. The agricultural waste biomass anaerobic biodegradability with $B_u/B_{th}$ and VDI4630 determined by VS contents was 36.0~95.9% and 30.8~91.1%, respectively. Ultimate methane potential and anaerobic biodegradability given by the VS term showed more reasonable results.

• Journal of Electrochemical Science and Technology
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• v.4 no.2
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• pp.71-80
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• 2013

The study of methyl viologen ($MV^{2+}$) mediated oxygen reduction in electrolytic ethanol media possesses potential application in the electrochemical synthesis of hydrogen peroxide mainly due to the advantages of the much increased solubility of molecular oxygen ($O_2$) and high degree of reversibility of $MV^{2+/{\bullet}+}$ redox couple. The diffusion coefficients of both $MV^{2+}$ and $O_2$ were investigated via electrochemical techniques. For the first time, $MV^{2+}$ mediated $O_2$ reduction in electrolytic ethanol solution has been proved to be feasible on both boron-doped diamond and micro-carbon disc electrodes. The electrocatalytic response is demonstrated to be due to the radical cation, $MV^{{\bullet}+}$. The homogeneous electron transfer step is suggested to be the rate determining step with a rate constant of $(1{\pm}0.1){\times}10^5M^{-1}s^{-1}$. With the aid of a simulation program describing the EC' mechanism, by increasing the concentration ratio of $MV^{2+}$ to $O_2$ electrochemical catalysis can be switched from a partial to a 'total catalysis' regime.

• Geophysics and Geophysical Exploration
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• v.5 no.2
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• pp.78-83
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• 2002

The finite element method combined with the sensitivity method is adopted for 2-dimensionl Fourier transform inversion. To improve the efficiency of inversion calculation, multi-resolution wavelet method is proposed., Theoretical data which is obtained from above method is shown to examine the proposed method. Theoretical model assumes that underground cavity is located in limestone area. In theoretical model, 16 current and potential electrodes are located to get theoretical data. It is shown that the about inversion method is very exact and useful calculation method, in case the larger model is very small such as under ground cavity.

• Journal of Mechanical Science and Technology
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• v.20 no.4
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• pp.473-481
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• 2006

Predicting fatigue life by numerical methods was almost impossible in the field of rubber materials. One of the reasons is that there is not obvious fracture criteria caused by nonstandardization of material and excessively various way of mixing process. But, tearing energy as fracture factor can be applied to a rubber-like material regardless of different types of fillers, relative to other fracture factors and the crack growth process of rubber could be considered as the whole fatigue failure process by the existence of potential defects in industrial rubber components. This characteristic of fatigue failure could make it possible to predict the fatigue life of rubber components in theoretical way. FESEM photographs of the surface of industrial rubber components were analyzed for verifying the existence and distribution of potential defects. For the prediction of fatigue life, theoretical way of evaluating tearing energy for the general shape of test-piece was proposed. Also, algebraic expression for the prediction of fatigue life was derived from the rough cut growth rate equation and verified by comparing with experimental fatigue lives of dumbbell fatigue specimen in various loading condition.

• Asian Pacific Journal of Cancer Prevention
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• v.15 no.3
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• pp.1075-1079
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• 2014

MicroRNA expression is a research focus in studies of tumors. This article concentrates attention on potential links between tumors caused by mouse mammary tumor virus (MMTV) and human breast cancer, in order to provide theoretical basis for using mouse model to search for miRNA effects mediated by Wnt/beta-catenin signaling in human breast cancer. By analyzing interactions between miRNAs and the Wnt/beta-catenin signaling pathway in breast cancer, we hope to casts light on more biological functions of miRNAs in the process of tumor formation and growth and to explore their potential value in cancer diagnosis, prognosis and treatment. Our endeavor aimed at providing theoretical basis for finding safer, more effective methods for treatment of human breast cancer at the miRNA molecular level.