• Title/Summary/Keyword: Molecular freedom

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A Study on the Transfer of the Oscillator's Motion Information with 2 Degrees of Freedom;Thermal Boundary Resistance (2자유도 진동계의 운동정보 전달에 관한 연구;경계면열저항)

  • Choi, Soon-Ho;Choi, Hyun-Kye;Jin, Chang-Fu;Kim, Kyung-Kun;Yoon, Seok-Hun;Oh, Cheol
    • Proceedings of the Korean Society of Marine Engineers Conference
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    • 2005.06a
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    • pp.1102-1107
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    • 2005
  • The analysis of the thermal boundary resistance is very important in the both cases of microscale and macroscale systems because it plays a role of thermal barrier against a heat flow. Especially, since fairly large heat energy is generated in microscale or nanoscale systems with electronic chips, the thermal boundary resistance is a key factor to guarantee the performance of those devices. In this study, the transfer of the oscillator's motion information with 2 degrees of freedom is investigated for clarifying the mechanism of a thermal boundary resistance. We found that the transfer of the oscillator's motion information is defined as a cross-correlation coefficient and the magnitude of it determines the temperature jump over a solid interface. That is, the temperature jump over an interface increases as the magnitude of a cross-correlation coefficient decreases and vice versa.

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Photodissociation Dynamics of Allyl Alcohol in UV: The Exit Channel Barrier for OH Production

  • Lee, Ji-Hye;Kang, Tae-Yeon;Kwon, Chan-Ho;Hwang, Hyon-Seok;Kim, Hong-Lae
    • Bulletin of the Korean Chemical Society
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    • v.32 no.2
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    • pp.510-514
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    • 2011
  • Photodissociation dynamics of allyl alcohol ($H_2C$=CH-$CH_2OH$) has been investigated at 205 - 213 nm along the UV absorption band by measuring rotationally-resolved laser-induced fluorescence spectra of OH radicals. Observed energy partitioning of the available energy among products at all photon energies investigated was similar and the barrier energy for OH production is about 574.7 kJ/mol from the OH yield measurements. The potential energy surfaces for the $S_0$, $T_1$, and $S_1$ excited states along the dissociation coordinate were obtained by ab initio quantum chemical calculations. The observed energy partitioning was successfully modeled by the "barrier-impulsive model" with the reverse barrier and the geometry obtained by the calculated potential energy surfaces. The dissociation takes place on the $T_1$ excited state potential energy surface with an energy barrier in the exit channel and a large portion of the photon energy is distributed in the internal degrees of freedom of the polyatomic products.

What Do We Learn from Two-Dimensional Raman Spectra by Varying the Polarization Conditions?

  • Ma, Ao;Stratt, Richard M.
    • Bulletin of the Korean Chemical Society
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    • v.24 no.8
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    • pp.1126-1134
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    • 2003
  • The signals obtained from the $5^{th}$-order (two-dimensional) Raman spectrum of a liquid can depend dramatically on the polarizations of the various light beams, but to date there has been no evidence presented that different polarization conditions probe any fundamentally different aspects of liquid dynamics. In order to explore the molecular significance of polarization we have carried out a molecular dynamics simulation of the $5^{th}$-order spectrum of a dilute solution of CS₂ in liquid Xe, perhaps the simplest system capable of displaying a full range of polarization dependencies. By focusing on the 5 distinct rotational invariants revealed by the different polarizations and by comparing our results with those from liquid Xe, a liquid whose spectrum has no significant polarization dependence, we discovered that the polarization experiments do, in fact, yield valuable microscopic information. With different linear combinations of the experimental response functions one can separate the part of the signal derived from the purely interaction-induced part of the many-body polarizability from the portion with the largest contributions from single-molecule polarizabilities. This division does not directly address the underlying liquid dynamics, but it significantly simplifies the interpretation of the theoretical calculations which do address this issue. We find that the different linear combinations differ as well in whether they exhibit nodal lines. Despite the absence of nodes with the atomic liquid Xe, observing the resilience of our solution's nodes when we artificially remove the anisotropy of our solute leads us to conclude that there is no direct connection between nodes and specifically molecular degrees of freedom.

Adsorption of p-Xylene and Benzene on Graphite (흑연 표면위의 p-크실렌과 벤젠의 흡착)

  • Chang Seihun;Lee Soon Bo;Kim Youn Soo;Ahn Woon-Sun
    • Journal of the Korean Chemical Society
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    • v.20 no.5
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    • pp.351-357
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    • 1976
  • Adsorption isotherms of benzene and p-xylene on both of Spheron 6 (a graphitized carbon black) and Alucer (Alumina) are obtained at various temperatures using a sensitive quartz beam microbalance. From these isotherms BET plots are made to obtain the molecular areas of these adsorbates. On the Spheron 6, the molecular area of p-xylene remains constant until the temperature is increased up to $19^{circ}C$, increases abruptly at $19^{circ}C$ through $19.2^{circ}C$, and then again remains constant thereafter. On the other hand, adsorbed benzene molecules give a quite temperature-independent molecular area. The results are interpreted as the adsorbed p-xylene molecules and benzene molecules are localized on the adsorbents with compact packing, while it gains a hindered-rotational degree of freedom at the expense of vibrational one at the higher temperatures. This peculiar behavior of adsorption is considered as due to the interactions between benzene rings of adsorbents and graphite surface. Molecular areas of these adsorbates on Alucer M. A. increase gradually with temperature, indicating that the adsorbed molecules are unlocalized.

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Molecular Motions of [N(C2H5)4]+ and [N(CH3)4]+ ions by 1H Nuclear Magnetic Resonance Relaxation in [N(C2H5)4]2CoCl4 and [N(CH3)4]2CoCl4 Single Crystals

  • Yoon, Su-A;Lim, Ae-Ran
    • Journal of the Korean Magnetic Resonance Society
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    • v.15 no.2
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    • pp.146-156
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    • 2011
  • The line widths and spin-lattice relaxation times of protons in $[N(C_2H_5)_4]_2CoCl_4$ and $[N(CH_3)_4]_2CoCl_4$ single crystals were investigated in the temperature range 160-400 K. The temperature dependences of the spin-lattice relaxation times are attributed to the molecular motions of the ethyl and methyl groups in the $[N(C_2H_5)_4]^+$ and $[N(CH_3)_4]^+$ ions respectively. The NMR line widths indicate that the ethyl groups in $[N(C_2H_5)_4]_2CoCl_4$ have one more degree of freedom than the methyl groups in $[N(CH_3)_4]_2CoCl_4$. The experimental results are interpreted in terms of the reorientations of the methyl and ethyl groups.

Adsorption of o-Xylene on Graphite and Aluce (흑연과 알루미나 표면 위에서의 o-크실렌의 물리흡착)

  • Kim Nak Joong;Jang Sei Hun
    • Journal of the Korean Chemical Society
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    • v.22 no.6
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    • pp.380-385
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    • 1978
  • Adsorption isotherms of o-xylene on Spheron 6, a graphitized carbon black, are obtained at various temperatures using a quartz beam microbalance. BET plots are made to estimate the molecular area of o-xylene from these isotherms. On Spheron 6, the molecular area of o-xylene (m.p $-25^{\circ}C$) remains constant until the temperature is increased up to $-15^{\circ}C$, but increases abruptly between $-15^{\circ}C$ and $-14^{\circ}C$, and then again remains constant thereafter. These results are interpreted as implying that the adsorbed o-xylene molecules are flatly localized on Spheron 6 with compact packing below $-15^{\circ}C$ while they gain a rotational degree of freedom around the benzene ring at the higher temperature.

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Towards the Reconstruction of Time-dependent Vibronic States from Nonlinear Wavepacket Interferometry Signals

  • Humble, Travis S.;Cina, Jeffrey A.
    • Bulletin of the Korean Chemical Society
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    • v.24 no.8
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    • pp.1111-1118
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    • 2003
  • We present one-color nonlinear wavepacket interferometry (WPI) signal calculations for a system of two electronic levels and one vibrational degree of freedom. We consider two cases, a displaced harmonic oscillator system, which can be treated analytically, and a model photodissociative system, whose WPI signal must be calculated by numerical wavepacket propagation. We show how signals obtained with different combinations of intrapulse-pair phase shifts can be combined to isolate the complex-valued overlap between a given onepulse target wavepacket and a variable three-pulse reference wavepacket. We demonstrate that with a range of inter- and intrapulse-pair delays the complex overlaps and variable reference states can be used to reconstruct the target wavepacket. We compare our results with previous methods for vibronic state reconstruction based on linear WPI and discuss further generalizations of our method.

Transient Response of Head Slider with the Head Geometry Change in Magnetic Storage Devices

  • Mongkolwongrojn, M.
    • 제어로봇시스템학회:학술대회논문집
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    • 2005.06a
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    • pp.906-909
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    • 2005
  • In this study, the dynamic flying characteristics of the worn head sliders are investigated theoretically due to the change in head geometry caused by head and disk contact. The film shapes can be approximated as taper- truncated cycloidal-flat film. Two-dimensional time dependent modified Reynolds equation included molecular slip effect are formulated with neglected the roughness effect. The motion of head slider was assumed to have two degree of freedom in this work. Finite difference approximation with Newton Raphson iterative technique and the fourth order Runge-Kutta method were implemented to obtain the transient response of the slider head with various change in head geometry numerically and compared with the transient response of the IBM3380 type head slider. The simulation results show the film shape has affects significantly on the static and dynamic characteristic of slider head in magnetic storage systems.

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Development of Hip Joint Simulator to Evaluate The Wear of Biomaterials Used in Total Hip Joint Replacement (인공고관절 생체재료 마멸평가를 위한 시뮬레이터 개발)

  • 이권용;윤재웅;전승범;박성길
    • Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
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    • 2001.06a
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    • pp.265-270
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    • 2001
  • Hip joint simulator which Is an essential device for evaluating the wear of biomaterials (ultrahigh molecular weight polyethylene, Co-Cr alloy, alumina, etc.) used in total hip joint replacement was developed. This hip joint simulator mimics the joint motion and joint loading of human gait by adapting the 4 degree of freedom in kinematic motion (flexing/extension, adduction/abduction, Internal rotation/external rotation) and axial loading, Four stations are operated by 8 servo-motors and harmony drives. Joint leading was imposed by displacement control from a ball screw, LM guide, and spring system. Each kinematic link system operates separately or coupled modes. A heater and a thermocouple were installed for keeping the body temperature in each station.

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Magnetic Resonance Imaging Meets Fiber Optics: a Brief Investigation of Multimodal Studies on Fiber Optics-Based Diagnostic / Therapeutic Techniques and Magnetic Resonance Imaging

  • Choi, Jong-ryul;Oh, Sung Suk
    • Investigative Magnetic Resonance Imaging
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    • v.25 no.4
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    • pp.218-228
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    • 2021
  • Due to their high degree of freedom to transfer and acquire light, fiber optics can be used in the presence of strong magnetic fields. Hence, optical sensing and imaging based on fiber optics can be integrated with magnetic resonance imaging (MRI) diagnostic systems to acquire valuable information on biological tissues and organs based on a magnetic field. In this article, we explored the combination of MRI and optical sensing/imaging techniques by classifying them into the following topics: 1) functional near-infrared spectroscopy with functional MRI for brain studies and brain disease diagnoses, 2) integration of fiber-optic molecular imaging and optogenetic stimulation with MRI, and 3) optical therapeutic applications with an MRI guidance system. Through these investigations, we believe that a combination of MRI and optical sensing/imaging techniques can be employed as both research methods for multidisciplinary studies and clinical diagnostic/therapeutic devices.