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Development of a general purpose molecular simulation system from microscopic to mesoscopic scales (미시영역에서 중간역역까지 적용 가능한 범용 분자 시뮬레이션 시스템의 개발)

  • Oh, Kwang-Jin
    • The KIPS Transactions:PartD
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    • v.12D no.6 s.102
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    • pp.921-930
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    • 2005
  • In this paper, a general purpose molecular simulation system which has been developed by the author, are described. One of the most advantageous features is that the molecular simulation system can handle a coarse-grained model as well as an all-atom mode. Therefore, we can simulate mesoscopic phenomena as well as microscopic phenomena with the help of Langevin dynamics simulation and dissipative particle dynamics simulation techniques. Thus we could study anesthesia, protein folding, biopolymer flow in microchannel with single framework, which spans from microscopic to mesoscopic scales. We expect that we can also simulate many other bio/nano systems of technological importance which are not feasible by means of molecular dynamics simulation technique. Finally, performance data are shown and a bottleneck is identified for future optimization.

Factors affecting particle breakage of calcareous soil retrieved from South China Sea

  • Wang, Xinzhi;Shan, Huagang;Wu, Yang;Meng, Qingshan;Zhu, Changqi
    • Geomechanics and Engineering
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    • v.22 no.2
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    • pp.173-185
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    • 2020
  • Calcareous soil is originated from marine biogenic sediments and weathering of carbonate rocks. The formation history for calcareous sediment includes complex physical, biological and chemical processes. It is preferably selected as the major fill materials for hydraulic reclamation and artificial island construction. Calcareous sands possess inter pores and complex shape are liable to be damaged at normal working stress level due to its fragile nature. Thus, the engineering properties of calcareous soil are greatly affected by its high compressibility and crushability. A series of triaxial shear tests were performed on calcareous sands derived from South China Sea under different test conditions. The effects of confining pressure, particle size, grading, compactness, drainage condition, and water content on the total amount of particle breakage for calcareous soil were symmetrically investigated. The test results showed that the crushing extent of calcareous sand with full gradation was smaller than that a single particle group under the same test condition. Large grains are cushioned by surrounding small particles and such micro-structure reduces the probability of breakage for well-graded sands. The increasing tendency of particle crushing for calcareous sand with a rise in confining pressure and compactness is confirmed. It is also evident that a rise in water content enhances the amount of particle breakage for calcareous sand. However, varying tendency of particle breakage with grain size is still controversial and requires further examination.

A Study on Combustion Characteristics of Hybrid Rocket with the Variation of L/D ratio (하이브리드 로켓의 L/D 비 변화에 따른 연소특성 연구)

  • Kim Soo-jong;Kim Jin-kon;Lee Seung-chul;You Woo-jun;Lee Jung-pyo
    • Proceedings of the Korean Society of Propulsion Engineers Conference
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    • v.y2005m4
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    • pp.83-87
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    • 2005
  • In this paper, the combustion characteristics of a hybrid propulsion system were studied with various L/D(length vs diameter) ratio of the single port type solid fuel. Experiments of L/D ratio change were performed for 2 cases with the fixed grain port diameter and fuel length respectively. For the First case, results show that there are no large variation for regression rates as the L/D ratio changes. And as the L/D ratio increases, the O/F ratio and thrust tends to increase. For the Second case, there are no large change for O/F ratio and thrust as L/D ratio changes. On the other hand, as the L/D ratio decreases, only the regression rate tends to increase.

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A study on the analysis of the failure probability based on the concept of loss probability (결손확률모델에 의한 파손확률 해석에 관한 연구)

  • 신효철
    • Transactions of the Korean Society of Mechanical Engineers
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    • v.15 no.6
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    • pp.2037-2047
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    • 1991
  • Strength is not simply a single given value but rather is a statistical one with certain distribution functions. This is because it is affected by many unknown factors such as size, shape, stress distribution, and combined stresses. In this study, a model of loss probability is proposed in view of the fact that one of the fundamental configuration of nature is hexagonal, for example, the shapes of lattice unit, grain, and so on. The model sues the concept of loss of certain element in place of Jayatilaka-Trustrum's length and angle of cracks. Using this model, the loss probability due to each loss of certain elements is obtained. Then, the maximum principal stress is calculated by the finite element method at the centroid of the elements under the tensile load for the 4,095 models of analysis. Finally, the failure probability of the brittle materials is obtained by multiplying the loss probability by the ratio of the maximum principal stress to theoretical tensile strength. Comparison of the result of the Jayatilaka-Trustrum's model and the proposed model shows that the failure probabilities by the two methods are in good agreement. Further, it is shown that the parametric relationship of semi-crack lengths for various degrees of birittleness can be determined. Therefore, the analysis of the failure probability suing the proposed model is shown to be promising as a new method for the study of the failure probability of birttle materials.

Surface Modification and Heat Treatment of Ti Rod by Electro Discharge (전기방전에 의한 Ti rod의 열처리 및 표면개질 특성에 관한 연구)

  • Byun, C.S.;Oh, N.H.;An, Y.B.;Cheon, Y.W.;Kim, Y.H.;Cho, Y.J.;Lee, C.M.;Lee, W.H.
    • Korean Journal of Materials Research
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    • v.16 no.3
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    • pp.168-172
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    • 2006
  • Single pulse of 2.0 to 3.5 kJ from $150{\mu}F$ capacitor was applied to the cp Ti rod for its surface modification and heat treatment. Under the conditions of using 2.0 and 2.5 kJ of input energy, no phase transformation has been occurred. However, the hardness and tensile strength decreased and the elongation increased after a discharge due to a slight grain growth. By using more than 3.0 kJ of input energy, the electro discharge made a phase transformation and the hardness at the edge of the cross section increased significantly. The Ti rod before a discharge was lightly oxidized and was primarily in the form of $TiO_2$. However, the surface of the Ti rod has been instantaneously modified by a discharge into the main form of TiN from $TiO_2$. Therefore, the electro discharge can modify its surface chemistry in times as short as $200{\mu}sec$ by manipulating the input energy, capacitance, and discharging environment.

A Study of the Thermoluminescent Properties of Korean Natural Quartz for Possible Use in Gamma-ray Dosimetry

  • Lee, Hee-Yong;Kim, Hi-Gyu;Lee, Chul
    • Nuclear Engineering and Technology
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    • v.2 no.4
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    • pp.229-239
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    • 1970
  • Various thermoluminescent properties of Korean natural quartz for possible use in ${\gamma}$-ray dosimetry has been studied. If the heating is exactly linear, ${\gamma}$-irradiated radiation sensitive (type 1) $\alpha$-quartz can yield a glow curve of single peak, hence glow peak height could be taken as a ${\gamma}$-dose for its dosimetry. Quartz crystal dosimeter exhibited the linearity of thermoluminescent intensity in the range from about 2$\times$10$^{3}$R to 2$\times$10$^{6}$ R, and also had an advantage of low fading because of the high peak temperature (300$\pm$4$0^{\circ}C$). The pulverized quartz sample having the grain size of 0.3<ø<0.9mm showed the linearity of T. L. intensity in the range from 50R to 2$\times$10$^3$R. Therapeutic application of the pulverized sample on the correct measurement of the absorbed dose in a body region of a cancer patient seems to be successful.

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Manufacturing of Cu Repair Coating Material Using the Kinetic Spray Process and Changes in the Microstructures and Properties by Heat Treatment (Kinetic spray 공정을 이용한 Cu repair 코팅 소재 제조 및 열처리에 따른 미세조직과 물성 변화)

  • Jeon, Min-Gwang;Kim, Hyung-Jun;Lee, Kee-Ahn
    • Journal of Powder Materials
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    • v.21 no.5
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    • pp.349-354
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    • 2014
  • This study is a basic research for repair material production which manufactured a Cu repair coating layer on the base material of a Cu plate using kinetic spray process. Furthermore, the manufactured material underwent an annealing heat treatment, and the changes of microstructure and macroscopic properties in the Cu repair coating layer and base material were examined. The powder feedstocks were sphere-shaped pure Cu powders with an average size of $27.7{\mu}m$. The produced repair coating material featured $600{\mu}m$ thickness and 0.8% porosity, and it had an identical ${\alpha}$-Cu single phase as the early powder. The produced Cu repair coating material and base material displayed extremely high adhesion characteristics that produced a boundary difficult to identify. Composition analysis confirmed that the impurities in the base material and repair coating material had no significant differences. Microstructure observation after a $500^{\circ}C/1hr$. heat treatment (vacuum condition) identified recovery, recrystallization and grain growth in the repair coating material and featured a more homogeneous microstructure. The hardness difference (${\Delta}H_v$) between the repair coating material and base material significantly reduced from 87 to 34 after undergoing heat treatment.

Microstructure and Magnetic Property of Y-Ba-Cu-O Samples Prepared by Multiseeding

  • Jee, Young A.;Kim, Chan-Joong;Han, Sang-Chul;Kim, Sang-Jun;Hong, Gye-Won
    • 한국초전도학회:학술대회논문집
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    • v.9
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    • pp.363-368
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    • 1999
  • Y-5a-Cu-O superconductors were prepared by TSMG (Top-Seeded Melt Growth) process with multiseeding technique. By using several seeds at the same time, large samples could be fabricated in a short time with simple heat treatment. However, the samples fabricated by normal multiseeding technique show the rapid decrease of trapped magnetic field value across the grain boundaries because of the residual liquid layer. To remove the residual liquid layer, modified multiseeding was newly suggested. The individual grains were combined as single domain, and did not show deterioration of magnetic property at the boundary. The formation mechanism of a well-combined domain by multiseeding technique was discussed.

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Fabrication and magnetic properties of Co-Zn ferrite thin films prepared by a sol-gel process (Sol-gel 법에 의한 Co-Zn Ferrite 박막의 제호와 자기 특성에 관한 연구)

  • 김철성;안성용;이승화;양계준;류연국
    • Journal of the Korean Magnetics Society
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    • v.11 no.4
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    • pp.168-172
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    • 2001
  • Co-Zn ferrite thin films grown on thermally oxidized silicon wafers were fabricated by a sol-gel method. Magnetic and structural properties of Co-Zn thin films were investigated by using x-ray diffractometer (XRD), atomic force microscopy (AFM), auger electron spectroscopy (AES) and a vibrating sample magnetometer (VSM). Co-Zn ferrite thin films annealed at 400 $^{\circ}C$ presented have only a single phase spinel structure without any preferred crystallite orientation. Their surface roughness of Co-Zn ferrite thin films was shown as less than 3 nm and the grain size was about 40 nm for annealing temperatures over 600 $^{\circ}C$. A moderate saturation magnetization of Co-Zn ferrite thin films for recording media was obtained in this study and there is no significant difference of their magnetic property with those external fields of parallel and perpendicular to planes of the films. The maximum value of the coercivity was obtained as 1,900 Oe for Co-Zn ferrite thin film annealed at 600 $^{\circ}C$.

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Microstructures and Electrical Properties of $RuO_2$Bottom Electrode for Ferroelectric Thin Films

  • Shin, Woong-Chul;Yang, Cheol-Hoon;Jun-SiK Hwang;Yoon, Soon-Gil
    • The Korean Journal of Ceramics
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    • v.3 no.4
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    • pp.263-268
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    • 1997
  • RuO$_3$ thin films were deposited on Si(100) substrate at low temperatures by hot-wall metalorganic chemical vapor deposition. Bis(cyclopentadienyl) ruthenium, Ru$(C_5H_5)_2$, was used as the precursor RuO$_2$single phase was obtained at a low deposition temperature of 25$0^{\circ}C$ and the crystallinity of RuO$_2$thin films improved with increasing deposition temperature. RuO$_2$thin films grow perpendicularly to the substrate and show the columnar structure. The grain size of RuO$_2$films drastically increases with increasing the deposition temperature. The resistivity of the 180 nm-thick RuO$_2$thin films deposited at 27$0^{\circ}C$ was 136 $\mu$$\Omega$-cm and increased with decreasing film thickness. SrBi$_2Ta_2O_4$ thin films deposited by rf magnetron sputtering on the RuO$_2$bottom electrodes showed a fatigue-free characteristics up to ~10$^10$ cycles under 5 V bipolar square pulses and the remanent polarization, 2 P$_r$ and the coercive field, 2 E, were 5.2$\mu$C/$\textrm{cm}^2$ and 76.0 kV/cm, respectively, for an applied voltage of 5 V The leakage current density was about 7.0$\times$10$^{-6}$ A/$\textrm{cm}^2$ at 150 kV/cm.

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