• International Journal of Automotive Technology
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• v.5 no.3
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• pp.215-219
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• 2004

A vehicle structure needs to be more precisely analyzed because of complexities and varieties. Structural fatigue which is generated by fluctuations of stresses during the service life of a mechanical system is the primary concern in the structural design for safety. A fatigue life is difficult to obtain in structural components during the service life of mechanical systems since the fluctuating stress contributes to fatigue. This study introduces new procedures to measure the lethargy coefficient and to predict the fatigue life of a mechanical structure by using molecular dynamic simulation. A lethargy coefficient is the total defect-estimating coefficient, which was obtained by using the results of a simple tensile test in this study. With this lethargy coefficient, fatigue life was estimated. The proposed method will be useful in predicting the fatigue life of a structurally-modified vehicle design. The effectiveness of the proposed method using lethargy coefficient measurement to predict the fatigue life of a structure was examined by applying this method to predict the fatigue life of SS41 steel, used extensively as material of vehicle structures. Two types of specimen such as pre-cracked plate and simple plate is discussed. equation of fatigue life using the lethargy coefficient and failure time, both obtained from a simple tensile test, will be useful in engineering. This measurement and prediction technology will be extended for use in analysis of any geometric shapes of modified automotive structures.

• Asian Pacific Journal of Cancer Prevention
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• v.16 no.18
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• pp.8467-8471
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• 2016

Background: One of the major mechanisms for drug resistance is associated with altered anticancer drug transport, mediated by the human-adenosine triphosphate binding cassette (ABC) transporter superfamily proteins. The overexpression of adenosine triphosphate binding cassette, sub-family B, member 1 (ABCB1) by multidrug-resistant cancer cells is a serious impediment to chemotherapy. In our study we have studied the possibility that structural single-nucleotide polymorphisms (SNP) are the mechanism of ABCB1 overexpression. Materials and Methods: A total of 101 gastric cancer multidrug resistant cases and 100 controls were genotyped with sequence-specific primed PCR (SSP-PCR). Gene expression was evaluated for 70 multidrug resistant cases and 54 controls by real time PCR. The correlation between the two groups was based on secondary structures of RNA predicted by bioinformatics tool. Results: The results of genotyping showed that among 3 studied SNPs, rs28381943 and rs2032586 had significant differences between patient and control groups but there were no differences in the two groups for C3435T. The results of real time PCR showed over-expression of ABCB1 when we compared our data with each of the genotypes in average mode. Prediction of secondary structures in the existence of 2 related SNPs (rs28381943 and rs2032586) showed that the amount of ${\Delta}G$ for original mRNA is higher than the amount of ${\Delta}G$ for the two mentioned SNPs. Conclusions: We have observed that 2 of our studied SNPs (rs283821943 and rs2032586) may elevate the expression of ABCB1 gene, through increase in mRNA stability, while this was not the case for C3435T.

• Journal of the Korean Electrochemical Society
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• v.5 no.4
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• pp.183-188
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• 2002

The structure of species formed in $NbCI_5-I-ethyl-3-methylimidazolium$ chloride (EMIC) room-temperature molten salt (RTMS) was examined with the Raman spectroscopic measurement and ab initio molecular orbital calculation. The equilibrium structures of $NbCl_5,\;NbCl_6^-,\;Nb_2CI_{10},\;Nb_2CI_{11}^-,\;Nb_3CI_6^-,\;NbCI_6^--EMI^+\;(in\;which\;NbCI_6^-$ anion approaches $EMI^+$ cation with strong interaction) and $Nb_2CI_{11}^--EMI^+$ were obtained with the HF/LANL2DZ level of calculation. The harmonic frequencies at each equilibrium structure were compared with Raman spectra. The harmonic frequencies of $NbCI_6^--EMI^+,\; Nb_2CI_{11}^--EMI^+,\;and\;Nb_2CI_{10}$ were in good agreement with the Raman spectra of RTMS melts. In the $NbCI_5-EMIC RTMS$, the main species were $NbCI_6^-\;and\;EMI^+$. In the $NbCl_5-EMIC$ RTMS added $NbCl_5\;over\;50mol\%$, small amount of $Nb_2CI_{11}^-\;and\; Nb_2CI_{10}$ were also formed. The structures of anions and cation in the RTMS distorted from free ions with Coulomb force.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1260-1264
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• 2005

Three new quaternary tantalum thiophosphates, $K_{0.18}TaPS_6,\;K_{0.28}TaPS_6,\;and\;Rb_{0.09}TaPS_6$ have been synthesized by using reactive alkali metal halide fluxes and structurally characterized by single crystal X-ray diffraction techniques. The crystal structures of $K_{0.18}TaPS_6,\;K_{0.28}TaPS_6,\;and\;Rb_{0.09}TaPS_6$ contain 3-dimensional open framework anions, $[TaPS_6]^{x-}$(x = 0.09, 0.18, 0.28) with the empty channel which disordered alkali metal cations, $K^+\;and\;Rb^+$ are located in. Crystal data: $K_{0.18}TaPS_6$, tetragonal, space group$I4_1$/acd (no. 142), a=15.874(3) $\AA$, c=13.146(4) $\AA$, V=3312.7(12) ${\AA}^3$, K, Z=16, R1=0.0545. Crystal data: $K_{0.28}TaPS_6$, tetragonal, space group $I4_1$/acd (no. 142), a=15.880(2) $\AA$, c=13.134(3) $\AA$, V=3312.1(10) ${\AA}^3$, Z=16, R1=0.0562. Crystal data: $Rb_{0.09}TaPS_6$, tetragonal, space group I41/acd (no. 142), a=15.893(3) $\AA$, c=13.163(4) $\AA$, V=3324.7(15) ${\AA}^3$, Z=16, R1=0.0432.

• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.177-183
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• 2013

As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

• Elastomers and Composites
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• v.38 no.3
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• pp.273-280
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• 2003

Elastic responses on both pure natural rubber melts with different molecular weights and the rubber compounds mixed with various types of carbon blacks were investigated in this study. Furthermore, the degree of bound rubber was measured for various carbon blacks with different sizes and structures in order to study the interaction between the rubber and carbon blacks, and to study the correlation between the interaction and the elastic responses. As a loading amount of carbon black increased, the degree of bound rubber became higher, particularly far carbon-black particles with smaller sizes and higher structures. The elastic responses of the rubber melt filled with carbon black remarkably improved, as compared with those of unfilled rubber melt, specially in carbon black showing higher contents of bound rubber. Stress relaxation was more delayed and recovery behavior became more elastic, as the molecular weight of the rubber melt increased and the size of carbon-black particles was decreased. Permanent set became higher, as the molecular weight of the rubber melts decreased and the size of carbon-black particles increased.

• KSCE Journal of Civil and Environmental Engineering Research
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• v.28 no.4A
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• pp.529-536
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• 2008

The failure behavior of structures is changed under different loading rates, which might arise from the rate dependency of materials. This phenomenon has been focused in the engineering fields. However, the failure mechanism is not fully understood yet, so that it is hard to be implemented in numerical simulations. In this study, the numerical experiments to a brittle material are simulated by the Molecular Dynamics (MD) for understanding the rate dependent failure behavior. The material specimen with a notch is modeled for the compact tension test simulation. Lennard-Jones potential is used to describe the properties of a brittle material. Several dynamic failure features under 6 different loading rates are achieved from the numerical experiments, where remarkable characteristics such as crack roughness, crack recession/arrest, and crack branching are observed during the crack propagation. These observations are interpreted by the energy inflow-consumption rates. This study will provides insight about the dynamic failure mechanism under different loading rates. In addition, the applicability of the MD to the macroscopic mechanics is estimated by simulating the previous experimental research.

• Composites Research
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• v.37 no.1
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• pp.32-39
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• 2024

Solid-state hydrogen storage is gaining prominence as a crucial subject in advancing the hydrogen-based economy and innovating energy storage technology. This storage method shows superior characteristics in terms of safety, storage, and operational efficiency compared to existing methods such as compression and liquefied hydrogen storage. In this study, we aim to evaluate the solid hydrogen storage performance on the nanotube surface by various structural design factors. This is accomplished through molecular dynamics simulations (MD) with the aim of uncovering the underlying ism. The simulation incorporates diverse carbon nanotubes (CNTs) - encompassing various diameters, multi-walled structures (MWNT), single-walled structures (SWNT), and boron-nitrogen nanotubes (BNNT). Analyzing the storage and effective release of hydrogen under different conditions via the radial density function (RDF) revealed that a reduction in radius and the implementation of a double-wall configuration contribute to heightened solid hydrogen storage. While the hydrogen storage capacity of boron-nitrogen nanotubes falls short of that of carbon nanotubes, they notably surpass carbon nanotubes in terms of effective hydrogen storage capacity.

• Bulletin of the Korean Chemical Society
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• v.25 no.9
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• pp.1331-1335
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• 2004

Angiogenesis is essential for the growth and persistence of solid tumors. Their metastases, anti-angiogenesis could lead to the suppression of tumor growth. One of the main strategies of cancer treatment is developing molecules of anti-angiogenic activity. In this study, two angiogenic inhibitors, Ang3 (KLFDF) and Ang4 (XLFDF) derived from KLYDY, which is the sequence of angiostatin active sites kringle 5, were designed and synthesized. Previously we reported the activities and structures of two inhibitors, Ang1 (KLYDY) and Ang2 (KLWDF). In order to investigate the effect of Phe substitution, Ang3 was designed with a sequence of KLFDF. In order to reduce conformational flexibility of side chain in Lys, Ang4 was designed with a sequence of XLFDF, where X has amino substituted phenyl ring. Solution structures of those inhibitors were investigated using NMR spectroscopy and their activities as angiogenesis inhibitors were studied. Ang1 and Ang2 show angiogenic activities, while Ang3 and Ang4 have no activities and have extended structures compared to Ang1 and Ang2. Therefore, Phe rings do not have effective hydrophobic interactions with other aromatic residues in Ang3 and Ang4. The representative structure of Ang2 has a stable intramolecular hydrogen bond. Therefore, intramolecular hydrogen bonding might be more important in stabilizing the structure than the hydrophobic interactions in these inhibitors. More rigid structure, which can be expected to have higher activities and better match with the receptor bound conformations, can be obtained with a constrained cyclic structure. Further peptidomimetic approaches should be tried to develop angiogenesis inhibitors.

• Current Applied Physics
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• v.18 no.11
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• pp.1320-1326
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• 2018

High crystalline quality CrN thin films have been grown on $La_{0.67}Sr_{0.33}MnO_3$ (LSMO) templates by molecular beam epitaxy. The structure and magnetic properties of CrN/LSMO heterojunctions are investigated combining with the experiments and the first-principles simulation. The N?el temperature of the CrN/LSMO samples is found to be 281 K and the saturation magnetization of CrN/LSMO increases compared to that of LSMO templates. The magnetic property of CrN/LSMO heterostructures mainly comes from Cr atoms of (001) CrN and Mn atoms of (001) LSMO. The (001) LSMO induces and couples the spin of the CrN sublattice at CrN/LSMO interface.