• 제목/요약/키워드: Atomic structure

검색결과 1,405건 처리시간 0.027초

Molecular Dynamics Study on Atomistic Details of the Melting of Solid Argon

  • Han, Joo-Hwan
    • 한국세라믹학회지
    • /
    • 제44권8호
    • /
    • pp.412-418
    • /
    • 2007
  • The atomic scale details of the melting of solid argon were monitored with the aid of molecular dynamics simulations. The potential energy distribution is substantially disturbed by an increase in the interatomic distance and the random of set distance from the lattice points, with increasing temperature. The potential energy barriers between the lattice points decrease in magnitude with the temperature. Eventually, at the melting point, these barriers can be overcome by atoms that are excited with the entropy gain acquired when the atoms obtain rotational freedom in their atomic motion, and the rotational freedom leads to the collapse of the crystal structure. Furthermore, it was found that the surface of crystals plays an important role in the melting process: the surface eliminates the barrier for the nucleation of the liquid phase and facilitates the melting process. Moreover, the atomic structure of the surface varies with increasing temperature, first via surface roughening and then, before the bulk melts, via surface melting.

Estimation of Beam Mode Frequencies of Co-axial Cylinders Immersed in Fluid by Equivalent Mass Approach

  • Kim, Tae-Wan;Park, Suhn;Park, Keun-Bae
    • Nuclear Engineering and Technology
    • /
    • 제35권1호
    • /
    • pp.1-13
    • /
    • 2003
  • In this study, an effective method to estimate the fundamental frequencies of co-axial cylinders immersed in fluid is proposed. The proposed method makes use of the equivalent mass or density that is derived from the added mass matrix caused by the fluid-structure interaction (FSI) phenomenon. The equivalent mass is defined from the added mass matrix based on a 2-D potential flow theory. The theory on two co-axial cylinders extended to the case of three cylinders. To prove the validity of the proposed method, the eigenvalue analyses upon coaxial cylinders coupled with fluid gaps are peformed using the equivalent mass. The analyses results upon various fluid gap is conditions reveal that the present method could provide accurate frequencies and be suitable for expecting the fundamental frequencies of fluid coupled cylinders in beam mode vibration.

고분해능 투과전자현미경 연구에 의한 ${\gamma}$-Al2O3의 상 전산모사 (Compouter Image Simulation of ${\gamma}$-Al2O3 in High-Resolution Transimission Electron Microscopy)

  • 이정용
    • 한국세라믹학회지
    • /
    • 제26권2호
    • /
    • pp.276-288
    • /
    • 1989
  • Interpretation of high-resolution transmission electron microscopy images of defects and complex structures such as found in ceramics generally requires matching of the images with compound image simulations for reliable interpretation. A transmission electron microscopy study of the aluminum oxide was carried out at high-resolution, so that the crystal structure of the aluminum oxide could be modelled on an atomic level. In conjunction with computer simulation comparisons, the images reveal directly the atomic structure of the oxide. Results show that comparison between experimental high-resolution electron microscopy images and simulated images leads to a one to one correspondence of the image to the atomic model of the aluminum oxide. The aluminum atoms are disordered in the octahedral sites and the tetrahedral sites in the spinel aluminum oxide.

  • PDF

Drained End Shield Effects on Heat Deposition Rate Distribution in CANDU 6 Reactor End Shield Structure

  • Jin, Yung-Kwon;Kim, Kyo-Youn;Hwang, Hae-Ryong
    • Nuclear Engineering and Technology
    • /
    • 제26권4호
    • /
    • pp.570-577
    • /
    • 1994
  • The loss of water in the carbon steel balls and water region of the end shield for CANDU 6 reactor could lead to significant temperature gradient through the end shield structure which amy result in the excessive deformation. With an assumed end shield drained scenario, the heat deposition rates were calculated through the end shield associated with the central fuel channel during full power operation as an initial step to thermal stress analysis. The drained case was compared with that of water present normal case in therms of heat deposition rater and the total heating throughout the end shield regions. The compared results show that the heat deposition and the total heating remain almost the same between the two cases. It was found that the change of volume integrated flux in the end shield regions due to the loss of water contribute a negligible effect on the heat deposition in this region.

  • PDF

Design of an Nd:YAG Slab Structure for a High-power Zigzag Slab Laser Amplifier Based on a Wavefront Simulation

  • Shin, Jae Sung;Cha, Yong-Ho;Cha, Byung Heon
    • Current Optics and Photonics
    • /
    • 제3권3호
    • /
    • pp.236-242
    • /
    • 2019
  • An Nd:YAG slab structure was designed for a high-power zigzag slab laser amplifier based on computational simulation of the wavefront distortion. For the simulation, the temperature distribution in the slab was calculated at first by thermal analysis. Then, the optical path length (OPL) was obtained by a ray tracing method for the corresponding refractive index variation inside the slab. After that, the OPL distribution of the double-pass amplified beam was calculated by summing the results obtained for the first and second passes. The amount of wavefront distortion was finally obtained as the peak-to-valley value of the OPL distribution. As a result of this study, the length and position of the gain medium were optimized by minimizing the transverse wavefront distortion. Under the optimized conditions, the transverse wavefront distortion of the double-pass amplified beam was less than $0.2{\mu}m$ for pump power of 14 kW.

Thermal Compatibility of High Density U-Mo Powder Fuels Prepared by Centrifugal Atomization

  • Kim, Ki-Hwan;Ahn, Hyun-Suk;Chang, Se-Jung;Ko, Young-Mo;Lee, Don-Bae;Kim, Chang-Kyu;Kuk, Il-Hyun
    • 한국원자력학회:학술대회논문집
    • /
    • 한국원자력학회 1997년도 춘계학술발표회논문집(2)
    • /
    • pp.165-170
    • /
    • 1997
  • Samples of extruded dispersions of 24 vol.% spherical U-2wt%Mo and U-10wt.%Mo powders in an aluminum matrix were annealed for over 2,000 hours at 40$0^{\circ}C$. No significant dimensional changes occurred in the U-1025.%Mo/aluminum dispersions. The U-2wt.%Mo/aluminum dispersion, however, increased in volume by 26% after 2,000 hours at 40$0^{\circ}C$. This large volume change is mainly due to the formation of voids and cracks resulting from nearly complete interdiffusion of U-Mo and aluminum. Interdiffusion between U-10wt.%Mo and aluminum was found to be minimal. The different diffusion behavior is primarily due to the fact that U-2wt.%Mo decomposes from an as-atomized metastable r-phase(bcc) solid solution into the equilibrium r-U and U$_2$Mo two-phase structure during the experiment, whereas U-10wt.%Mo retains the metastable r-phase structure after the 2,000 hours anneal and thereby displays superior thermal compatibility with aluminum compared to U-2wt.%Mo. In addition, the molybdenium supersaturated in U-10wt.%Mo particles inhibits the diffusion of aluminum atoms along the grain boundary into the particle. Also, the dissolution of only a few Mo atoms in UAL$_3$ retards the formation of the intermediate phase, as Mo atoms need to migrate from new intermetallic compounds to unreacted islands.

  • PDF

Simulation Methods for Prediction of Membrane Protein Structure

  • Son, Hyeon-S.
    • 한국생물물리학회:학술대회논문집
    • /
    • 한국생물물리학회 1998년도 학술발표회
    • /
    • pp.10-10
    • /
    • 1998
  • IMPs are important to cells in functions such as transport, energy transduction and signalling. Three dimensional molecular structures of such proteins at atomic level are needed to understand such processes. Prediction of such structures (and functions) is necessary especially because there are only a small number of membrane protein structures determined in atomic resolution.(omitted)

  • PDF