• Title/Summary/Keyword: molecular relaxation behaviors

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A Comparative Study on the Dielectric and Dynamic Mechanical Relaxation Behavior of the Regenerated Silk Fibroin Films

  • Um, In-Chul;Kim, Tae-Hee;Kweon, Hae-Yong;Ki, Chang-Seok;Park, Young-Hwan
    • Macromolecular Research
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    • v.17 no.10
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    • pp.785-790
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    • 2009
  • In this paper, the relaxation behavior of the regenerated silk fibroin (SF) films was investigated using dielectric thermal analysis (DETA), and compared with the dynamic mechanical behavior obtained from dynamic mechanical thermal analysis (DMTA), in order to gain a better understanding of the characteristics of dielectric behavior of SF film and identify the differences between the two analyses. Compared to DMTA, DETA exhibited a higher sensitivity on the molecular relaxation behaviors at low temperature ranges that showed a high $\gamma$-relaxation peak intensity without noise. However, it was not effective to examine the relaxation behaviors at high temperatures such as $\alpha-$ and ${\alpha}_c$-relaxations that showed a shoulder peak shape. On the contrary, DMTA provided more information regarding the relaxation behaviors at high temperatures, by exhibiting the changes in width, intensity and temperature shift of the $\alpha$-relaxation peak according to various crystallinities. Conclusively, DETA and DMTA can be utilized in a complementary manner to study the relaxation behavior of SF over a wide temperature range, due to the different sensitivity of each technique at different temperatures.

An NMR Study on Internal Rotation of $CH_3$ Group in 1,1,1-Trichloroethane

  • Hyung Namgoong;Kim, Joa-Jin;Lee, Jo-Woong
    • Journal of the Korean Magnetic Resonance Society
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    • v.4 no.1
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    • pp.29-40
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    • 2000
  • Coupled carbon-13 relaxation study of 1,1,1-trichloroethane dissolved in DMSO has been performed to gain some crucial insight into the dynamics of methyl group in this compound. For this purpose the relaxation behaviors of several observable magnetization modes for CH3 spin system generated by various perturbing pulse sequences have been carefully investigated and various dipolar spectral densities were estimated by nonlinear numerical fittings of the observed data with the relaxation curves, which were then employed to determine the three principal values for the diffusion tensor for end-over-end molecular rotation as well as internal rotational parameters of methyl group. In this process we could uniquely determine two correlation times $\tau$int(1) and $\tau$int(2) which give valuable information on internal rotor dynamics and thus obtained data were interpreted on the basis of various proposed models for internal rotation. compound undergoes three-fold jumps at 25$^{\circ}$. The fact that the ratio $\tau$int(1) / $\tau$int(2) is close to 1.0 may be interpreted as indicating that methyl group in this C.

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Observation of Molecular Relaxation Behavior of Glucose Powders with Different Structures and Particle Sizes Using Low Field Nuclear Magnetic Resonance (NMR) (NMR을 이용한 구조 및 입도 차이에 따른 분말 포도당의 molecular relaxation behavior의 관찰)

  • Chung, Myung-Soo
    • Korean Journal of Food Science and Technology
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    • v.34 no.6
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    • pp.1140-1144
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    • 2002
  • Molecular relaxation behaviors of crystalline glucose anhydrous, crystalline glucose monohydrate, and amorphous glucose with different particle sizes were observed by measuring spin-spin relaxation time constant $(T_2)$ at the temperature range of $-20\;to\;110^{\circ}C$ using temperature-controlled low field nuclear magnetic resonance spectroscopy. No change in $T_2$ values of crystalline glucose anhydrous was observed throughout the temperature range, whereas $T_2$ values of crystalline glucose monohydrate and amorphous glucose increased from around $45\;and\;65^{\circ}C$, respectively. These results indicate that molecular mobility of crystalline glucose anhydrous does not change even at temperature higher than $100^{\circ}C$ and that the stability of powdered glucose could be improved by increasing the particle size of materials.

Debye Screening Effect on Scaling Behavior of Longest Relaxation Time of Biological Polyelectrolyte Chain

  • Lee, Jeong Yong;Sung, Jung Mun;Yoon, Kyu;Chun, Myung-Suk;Jung, Hyun Wook
    • Bulletin of the Korean Chemical Society
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    • v.34 no.12
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    • pp.3703-3708
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    • 2013
  • The scaling relationship of the longest relaxation time of a single chain of semiflexible biological polyelectrolyte has been investigated by performing well-established coarse-grained Brownian dynamics simulations. Two kinds of longest relaxation times were estimated from time-sequences of chain trajectories, and their behaviors were interpreted by applying the scaling law for different molecular weights of polyelectrolyte and Debye lengths. The scaling exponents for longest stress relaxation and rotational relaxation are found in the ranges of 1.67-1.79 and 1.65-1.81, respectively, depending on the physicochemical interaction of electrostatic Debye screening. The scaling exponent increases with decreasing screening effect, which is a special feature of polyelectrolytes differing from neutral polymers. It revealed that the weak screening allows a polyelectrolyte chain to follow the behavior in good solvent due to the strong electrostatic repulsion between beads.

Molecular Dynamics in Paraelectric Phase of KH2PO4 Crystals Studied by Single Crystal NMR and MAS NMR

  • Paik, Younkee;Chang, Celesta L.
    • Journal of the Korean Magnetic Resonance Society
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    • v.17 no.1
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    • pp.19-23
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    • 2013
  • The temperature dependences of the NMR spectrum and the spin-lattice relaxation times in $KH_2PO_4$ were investigated via single-crystal NMR and MAS NMR. The stretched-exponential relaxation that occurred because of the distribution of correlation times was indicative of the degree of the distribution of the double-well potential on the hydrogen bond. The behaviors responsible for the strong temperature dependences of the $^1H$ and $^{31}P$ spin-lattice relaxation times in the rotating frame $T_{1{\rho}}$ in $KH_2PO_4$ are likely related to the reorientational motion of the hydrogen-bond geometry and the $PO_4$ tetrahedral distortion.

Atomistic Investigation of Lithiation Behaviors in Silicon Nanowires: Reactive Molecular Dynamics Simulation

  • Jeong, Hyeon;Ju, Jae-Yong;Jo, Jun-Hyeong;Lee, Gwang-Ryeol;Han, Sang-Su
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.160.2-160.2
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    • 2014
  • Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.

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A comparative study on thermal, mechanical and dielectric characteristics of low density polyethylene crosslinked by radiation and chemical methodes (화학적방법과 방사선으로 가교된 저밀도 폴리에티렌의 열적 기계적 및 유전적 특성의 비교연구)

  • 김봉흡;강도열;김정수
    • 전기의세계
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    • v.25 no.2
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    • pp.100-106
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    • 1976
  • A comparative study on thermal, static mechanical and dielectric characteristics were made over a temperature range of ca.20.deg.C to 320.deg.C and a frequency range of KHZ to MHZ band on low density polyethylene specimens crosslinked, respectively, by radiation and chemical method. The thermal property of both specimens shows that softening point appears to unchange by crosslinking, however, melting and liquidizing temperatures attain rapid increase at the imitiation of crosslinking. Mechanical properties show little difference to both specimens crosslinked by different method, further the behaviors were discussed in connection with the relaxation of molecular segments in amorphous phase. Dose dependent dielectric characteristics observed at ambient temperature under several fixed frequencies exhibit extremities at ca. 20 Mrad and the behaviors also were interpreted qualitatively by taking into consideration of dipole concentration change in amorphous phase together with the role of specimen geometry to the depth of oxidative layer. Observing frequency dependent dielectric characteristics, it was also proved that ionic conduction loss is appreciably greater in the specimen prepared by chemical method than that by radiation.

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Macroscopic Nonlinear Optical Properties of Tricyanopyrrolidene Chromophore Containing Amorphous Polycarbonate: Effect of Molecular Lateral Moiety in the Conjugative Structure

  • Cho, Min-Ju;Lee, Sang-Kyu;Jin, Jung-Il;Choi, Dong-Hoon
    • Macromolecular Research
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    • v.14 no.6
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    • pp.603-609
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    • 2006
  • Tricyanopyrrolidene chromophores were prepared in order to compare their macroscopic nonlinear optical (NLO) properties with a conjugated structure through the long molecular axis. A thiophene or phenyl ring was tethered to an ethylenic bond; it may act as a lateral moiety to disrupt the planarity of a chromophore and lessen the electrostatic interaction. Thin film composites of these chromophores dissolved in amorphous polycarbonate (APC) were fabricated. Real time pole and probe method was employed to investigate the change of electro-optic (EO) signal during poling. The EO properties and their relaxation behaviors of the guest-host systems containing newly synthesized chromophores were investigated in detail.

Electrical Properties of Conducting Blends for AC & DC (전도성 블랜드의 AC와 DC에 대한 전기적 특성)

  • Lee, Tae-Hee;Kim, Jong-Eun;Kim, Yun-Sang;Suh, Kwang-S.
    • Proceedings of the KIEE Conference
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    • 2003.07c
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    • pp.1481-1483
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    • 2003
  • Molecular motions of polyaniline conducting blends were prepared. Surface resistance of its blends was investigated by a Surface Resistance Meter. DC electrical properties were investigated by Thermally Stimulated Currents(TSC) method and AC dielectric properties were investigated by Dielectric Thermal Analyzer (DETA) in the temperature range from $-50^{\circ}C$ to $120^{\circ}C$ at 1E0 Hz $^{\sim}$ 1E7 Hz for a comparative study of molecular relaxation. Using Scanning Electron Microscopy(SEM), relations of both microstructure and conduction behaviors was observed.

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Characterization of Crazing Behavior in Polystyrene (Polystyrene 의 Crazing 거동 특성)

  • Jeon, Dae-Jin;Kim, Seok-Ho;Kim, Wan-Young
    • Elastomers and Composites
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    • v.39 no.2
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    • pp.142-152
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    • 2004
  • Tensile tests of two types of injection-molded polystyrene(PS) samples have been carried out over a wide range of temperature and strain rates in order to characterize their crazing behaviors. Mechanical properties were affected by the formation of crazes as well as test variables. Below the brittle-ductile transition temperature, the tensile stress and the ultimate elongation increased with the molecular weight, strain rate, and with decreasing temperature while the number and average length of crazes also increase. The crazing stress increased with molecular weight, strain rate, and with decreasing temperature. However, the dependence was small compared to the tensile stress. The gap between crazing stress and tensile stress which represents time fur craze formation and growth increased with molecular weight, strain rate, and with decreasing temperature. Crazing was activated near the ${\beta}$-relaxation temperature; crazing stress abruptly decreased at this temperature. During the tensile test, the craze density changed exponentially with the applied stress. At the initial stage, crazes formed slowly. Once a certain number of craze formed, however, the craze density increased rapidly. Craze nucleation and growth occur simultaneously.