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Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies (1,2-, 1,3-dioxetanes, 그리고 1,3-cyclodisiloxane의 분자구조, 에너지와 진동주파수에 대한 순 이론 양자 역학적 연구)

  • Choi Kun-Sik Choi;Seung-Joon Kim
    • Journal of the Korean Chemical Society
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    • v.47 no.4
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    • pp.325-333
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    • 2003
  • The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.

Flow and Heat Transfer Characteristics in a Separated Flow over Backward-facing Step and Cavity Controlled by Acoustic Excitation (음향여기에 의한 2차원 후방계단과 공동 내의 유동 및 열전달 특성 변화)

  • Jo, Hyeong-Hui;Gang, Seung-Gu;Lee, Dong-Ho
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.25 no.9
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    • pp.1253-1262
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    • 2001
  • Experimental study is conducted to investigate the heat/mass transfer and flow characteristics for the flow over backward-facing step and cavities. A naphthalene sublimation method has been employed to measure the mass transfer coefficients on the duct wall and LDV system has been used to obtain mean velocity profiles and turbulence intensities. Reynolds number based on the step height and free stream velocity is 20,000 and St numbers of acoustic excitations given to separated flow are 0.2 to 0.4. The spectra of streamwise velocity fluctuation show a sharp peak forcing frequency for an acoustically excited flow. The results reveal that the vortex pairing and overall turbulence level are enhanced by the acoustic excitation and a significant decrease in the reattachment length and the increased turbulence intensity are observed with the excitation. A certain acoustic excitation increases considerably the heat/mass transfer coefficient at the reattachment point and in the recirculation region. For the cavities, heat/mass transfer is enhanced by the acoustic excitation due to the elevated turbulence intensity. For the 10H cavity, the flow pattern is significantly changed with the acoustic excitation. However, for the 5H cavity, the acoustic excitation has little effect on the flow pattern in the cavity.

Structural Analysis and Magnctic Propcrics of Amorphous $Fe_{78}Si_{9}B_{13}$ Alloy (비정질 $Fe_{78}Si_{9}B_{13}$ 합금의 구조와 자성 연구)

  • 이희복;송인명;유성초;임우영
    • Journal of the Korean Magnetics Society
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    • v.3 no.3
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    • pp.179-184
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    • 1993
  • The X-ray diffraction pattern of amorphous $Fe_{78}Si_{9}B_{13}$ alloy was analyzed to obtain the radial distribution function (RDF) where the first peak was in the form of Gaussian function. The calculated coordination number of the form of Gaussian functiono The calculated coordination number of the sample is 13.5, the mean distance betweeon near-neighbor atoms $r_{0}$ is $2.595{\AA}$ and a Gaussian parametet ${\delta}r$ indicating near-neighbor atomic distri-bution is $0.27{\AA}$. The temperature dependence of saturated magnetization at low temperature could be explained by spin wave excitations theory yielding the spin wave stiffness constant as $117.8\;meV\;{\AA}^2$. Also, we tried to fit the observed temperature dependence of saturated magnetization with the Handrich's equation of the modified molecular field theory for the amorphous ferromagnet. Nice fittings are obtained when we used the parameters ${\Delta}=0.32$(S=1/2) and ${\Delta}=0.23$(S=1), respectively. Finally, the calculated spin wave stiffness constant using the parameters and the structural data are $149\;meV\;{\AA}^2$ for S=1/2 and $138\;meV\;{\AA}^2$ for S=1, respectively. The mean exchange coupling integral between near-neighbor atoms was estimated to be 17.9 meV for S=1/2 and 6.7 meV for S=1.

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Semi-active storey isolation system employing MRE isolator with parameter identification based on NSGA-II with DCD

  • Gu, Xiaoyu;Yu, Yang;Li, Jianchun;Li, Yancheng;Alamdari, Mehrisadat Makki
    • Earthquakes and Structures
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    • v.11 no.6
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    • pp.1101-1121
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    • 2016
  • Base isolation, one of the popular seismic protection approaches proven to be effective in practical applications, has been widely applied worldwide during the past few decades. As the techniques mature, it has been recognised that, the biggest issue faced in base isolation technique is the challenge of great base displacement demand, which leads to the potential of overturning of the structure, instability and permanent damage of the isolators. Meanwhile, drain, ventilation and regular maintenance at the base isolation level are quite difficult and rather time- and fund- consuming, especially in the highly populated areas. To address these challenges, a number of efforts have been dedicated to propose new isolation systems, including segmental building, additional storey isolation (ASI) and mid-storey isolation system, etc. However, such techniques have their own flaws, among which whipping effect is the most obvious one. Moreover, due to their inherent passive nature, all these techniques, including traditional base isolation system, show incapability to cope with the unpredictable and diverse nature of earthquakes. The solution for the aforementioned challenge is to develop an innovative vibration isolation system to realise variable structural stiffness to maximise the adaptability and controllability of the system. Recently, advances on the development of an adaptive magneto-rheological elastomer (MRE) vibration isolator has enlightened the development of adaptive base isolation systems due to its ability to alter stiffness by changing applied electrical current. In this study, an innovative semi-active storey isolation system inserting such novel MRE isolators between each floor is proposed. The stiffness of each level in the proposed isolation system can thus be changed according to characteristics of the MRE isolators. Non-dominated sorting genetic algorithm type II (NSGA-II) with dynamic crowding distance (DCD) is utilised for the optimisation of the parameters at isolation level in the system. Extensive comparative simulation studies have been conducted using 5-storey benchmark model to evaluate the performance of the proposed isolation system under different earthquake excitations. Simulation results compare the seismic responses of bare building, building with passive controlled MRE base isolation system, building with passive-controlled MRE storey isolation system and building with optimised storey isolation system.

Analysis of Image Distortion on Magnetic Resonance Diffusion Weighted Imaging

  • Cho, Ah Rang;Lee, Hae Kag;Yoo, Heung Joon;Park, Cheol-Soo
    • Journal of Magnetics
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    • v.20 no.4
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    • pp.381-386
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    • 2015
  • The purpose of this study is to improve diagnostic efficiency of clinical study by setting up guidelines for more precise examination with a comparative analysis of signal intensity and image distortion depending on the location of X axial of object when performing magnetic resonance diffusion weighted imaging (MR DWI) examination. We arranged the self-produced phantom with a 45 mm of interval from the core of 44 regent bottles that have a 16 mm of external diameter and 55 mm of height, and were placed in 4 rows and 11 columns in an acrylic box. We also filled up water and margarine to portrait the fat. We used 3T Skyra and 18 Channel Body array coil. We also obtained the coronal image with the direction of RL (right to left) by using scan slice thinkness 3 mm, slice gap: 0mm, field of view (FOV): $450{\times}450mm^2$, repetition time (TR): 5000 ms, echo time (TE): 73/118 ms, Matrix: $126{\times}126$, slice number: 15, scan time: 9 min 45sec, number of excitations (NEX): 3, phase encoding as a diffusion-weighted imaging parameter. In order to scan, we set b-value to $0s/mm^2$, $400s/mm^2$, and $1,400s/mm^2$, and obtained T2 fat saturation image. Then we did a comparative analysis on the differences between image distortion and signal intensity depending on the location of X axial based on iso-center of patient's table. We used "Image J" as a comparative analysis programme, and used SPSS v18.0 as a statistic programme. There was not much difference between image distortion and signal intensity on fat and water from T2 fat saturation image. But, the average value depends on the location of X axial was statistically significant (p < 0.05). From DWI image, when b-value was 0 and 400, there was no significant difference up to $2^{nd}$ columns right to left from the core of patient's table, however, there was a decline in signal intensity and image distortion from the $3^{rd}$ columns and they started to decrease rapidly at the $4^{th}$ columns. When b-value was 1,400, there was not much difference between the $1^{st}$ row right to left from the core of patient's table, however, image distortion started to appear from the $2^{nd}$ columns with no change in signal intensity, the signal was getting decreased from the $3^{rd}$ columns, and both signal intensity and image distortion started to get decreased rapidly. At this moment, the reagent bottles from outside out of 11 reagent bottles were not verified from the image, and only 9 reagent bottles were verified. However, it was not possible to verify anything from the $5^{th}$ columns. But, the average value depends on the location of X axial was statistically significant. On T2 FS image, there was a significant decline in image distortion and signal intensity over 180mm from the core of patient's table. On diffusion-weighted image, there was a significant decline in image distortion and signal intensity over 90 mm, and they became unverifiable over 180 mm. Therefore, we should make an image that has a diagnostic value from examinations that are hard to locate patient's position.

High Resolution MR Images from 3T Active-Shield Whole-Body MRI System (3T 능동차페형 전신 자기공명영상 장비로부터 얻어진 고해상도 자기공명영상)

  • Bo-Young Choe;Sei-Kwon Kang;Myoung-Ja Chu;Hyun-Man Baik;Euy-Neyng Kim
    • Investigative Magnetic Resonance Imaging
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    • v.5 no.2
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    • pp.138-148
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    • 2001
  • Purpose : Within a clinically acceptable time frame, we obtained the high resolution MR images of the human brain, knee, foot and wrist from 3T whole-body MRI system which was equipped with the world first 37 active shield magnet. Materials and Methods : Spin echo (SE) and Fast Spin Echo (FSE) images were obtained from the human brain, knee, foot and wrist of normal subjects using a homemade birdcage and transverse electromagnetic (TEM) resonators operating in quadrature and tuned to 128 MHz. For acquisition of MR images of knee, foot and wrist, we employed a homemade saddle shaped RF coil. Topical common acquisition parameters were as follows: matrix=$512{\times}512$, field of view (FOV) =20 cm, slice thickness = 3 mm, number of excitations (NEX)=1. For T1-weighted MR images, we used TR = 500 ms, TE = 10 or 17.4 ms. For T2-weighted MR images, we used TR=4000 ms, TE = 108 ms. Results : Signal to noise ratio (SNR) of 3T system was measured 2.7 times greater than that of prevalent 1.5T system. MR images obtained from 3T system revealed numerous small venous structures throughout the image plane and provided reasonable delineation between gray and white matter. Conclusion The present results demonstrate that the MR images from 3T system could provide better diagnostic quali\ulcorner of resolution and sensitivity than those of 1.5T system. The elevated SNR observed in the 3T high field magnetic resonance imaging can be utilized to acquire images with a level of resolution approaching the microscopic structural level under in vivo conditions. These images represent a significant advance in our ability to examine small anatomical features with noninvasive imaging methods.

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Canine MR Images from 3T Active-Shield MRI System (3T 능동차폐형 자기공명영상 장비로부터 얻어진 개의 자기공명영상)

  • Choe, Bo-Young;Park, Chi-Bong;Kang, Sei-Kwon;Chu, Myoung-Ja;Kim, Euy-Neyng;Lee, Hyoung-Koo;Suh, Tae-Suk
    • Progress in Medical Physics
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    • v.12 no.2
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    • pp.113-124
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    • 2001
  • For veterinary imaging diagnosis, we obtained MR images of the canine brain, spine, kidney and pelvis from 3T MRI system which was equipped with the world first 3T active shield magnet. Spin echo (SE) and fast Spin Echo (FSE) images were obtained from the canine brain, spine, kidney and pelvis of normal and sick dogs using a homemade birdcage and transverse electromagnetic (TEM) resonators operating in quadrature and tuned to 128 MHz. In addition, we employed a homemade saddle shaped RF coil. Typical common acquisition parameters were as follows: matrix=512$\times$512, field of view (FOV)=20cm, slice thickness=3 w, number of excitations (NEX)=1. For T1-weighted MR images, we used TR=500 ms, TE=10 or 17.4 ms. For T2-weighted MR images, we used TR=4000 ms, TE=108 ms. Signal to noise ratio (SNR) of 3T system was measured 2.7 times greater than that of prevalent 1.57 system. The high resolution images acquired in this study represent more than a 4-fold increase in in-plane resolution relative to conventional images obtained with a 20 cm field of view and a 5 mm slice thickness. MR images obtained from 3T system revealed numerous small venous structures throughout the image plane and provided reasonable delineation between gray and white matter The present results demonstrate that the MR images from 3T system could provide better diagnostic quality of resolution and sensitivity than those of 1.5T system. The elevated SNR observed in the 3T high field magnetic resonance imaging can be utilized to acquire images with a level of resolution approaching the microscopic structural level under in vivo conditions. These images represent a significant advance in our ability to examine small anatomical features with noninvasive imaging methods. Moreover, MRI technique could begin to apply for veterinary medicine in Korea.

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