• Title/Summary/Keyword: Molecular dynamic

검색결과 490건 처리시간 0.032초

Poly(ethylene 2,6-naphthalate) 필름의 연신에 따른 동적 점탄성 거동 해석 (Analysis of Dynamic Viscoelasticity Behavior on Drawing of Poly(ethylene 2,6-naphthalate) Film)

  • 강영아;김경효;조현혹
    • 한국염색가공학회지
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    • 제11권5호
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    • pp.44-54
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    • 1999
  • Poly(ethylene 2,6-naphthalate), PEN, is a relatively well-known polymer used for engineering purposes. Naphthalene ring provides rigidity to the polymer backbone, thus, it elevated the glass transition temperature and enhanced mechanical properties. The structure and properties of PEN affect a processing conditions severely, and the high-thermal stability have been had a poor thermal processibility. Hence, the basic mechanism of solvent drawing, is very much the same as that of thermal drawing from glassy state since both involve the inducement of segmental mobility. The former achieves the goal by use of chemical energy, and the latter does so by use of thermal energy. Generally, the sorption of the solvent by the polymer has a plasticizing effect, and leads to a lowering of the glass transition temperature, $T_g$. In this paper, the dynamic viscoelasticity behavior in liquid-drawing process of an unoriented amorphous PEN films were investigated using Rheovibron. The results are as follows : (1) For the drawing in silicone oil, the drawing below $T_g$. had $\alpha{2}$-dispersion due to an inhomogeneous taut structure. (2) For the drawing in water, the inhomogeneous taut structure reduced by the effect of plasticization even below $T_g$. (3) For the drawing in butanol, the only aliphatic segment in PEN have some molecular mobility but the mobility of the aromatic segment having naphthalene ring is nearly impossible. (4) For the drawing in dioxane/water mixing solvent, the solvent effect is complementary each other and accordingly the entire molecular conformation have stable state. (5) For the drawing in dioxane/butanol mixing solvent, the inhomogeneity of the taut structure and the aromatic segment increase with increasing the temperature and this tendencies correspond with that of the draw ratio.

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고검화도의 폴리(비닐 알코올)/디메틸설폭사이드 용액에서의 점성도 특성과 탐침입자의 확산 (Probe Diffusion and Viscosity Properties in Dimethyl Sulfoxide Solution of Poly(vinyl alcohol) with High Degree of Hydrolysis)

  • 엄효상;박일현
    • 폴리머
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    • 제34권5호
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    • pp.415-423
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    • 2010
  • 고검화도(98%이상)의 폴리(비닐 알코올)(PVA)를 디메틸설폭사이드(DMSO) 용매에 녹인 뒤 PVA 준희박 용액 대에서 농도 $C{\simeq}0.14\;g/mL$까지 점성도를 측정하였으며, 이 시스템을 매트릭스로 하여 폴리스티렌(PS) 라텍스 입자의 확산운동 지연을 동적 광산란법으로 조사하였다. PVA/DMSO계의 점성도를 고유점성도 $[{\eta}]$로 스케일된 환산농도 $C[{\eta}]$에 대하여 도시하였을 때 C$[{\eta}]$ >2에서는 분자량 의존성이 강하게 나타났으며, 그 원인은 PVA 용액 내에 존재하는 불균일 영역때문인 것으로 추정하였다. 그러나 매트릭스 내에서 탐침입자의 확산운동은 모든 측정농도에서 단일모드로 관찰되었고, 용액상 및 용매상에서의 확산계수의 비인 D/Do를 $C[{\eta}]$로 도시할 때 전체 농도 범위에서 분자량 의존성은 전혀 나타나지 않았으나 신장지수함수의 적용 한계는 C$[{\eta}]$ >2.5인 것으로 관찰되었다.

인공관절의 수명 향상을 위해 Plasma Immersion Ion Implantation & Deposition 공정으로 증착된 NbN 박막에 대한 UHMWPE Liner 소재의 마모량 평가

  • 박원웅;김은겸;전준홍;최진영;문선우;임상호;한승희
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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    • pp.137-137
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    • 2012
  • 인공관절은 노인성 질환이나 자가 면역질환, 신체적인 외상 등으로 인하여 발생하는 관절의 손상 부위를 대체하기 위하여 고안된 관절의 인공 대용물이다. 인공 관절 중 인공 고관절의 경우 라이너(Liner)와 헤드(Head) 부분이 직접적인 마모 운동을 수행하게 되므로, 이 부분의 소재 특성에 따라 인공관절의 수명이 결정 되게 된다. 현재 헤드 소재로서는 Co-Cr-Mo 합금이, 라이너 소재로서는 고분자 소재인 UHMWPE (Ultra High Molecular Weight Polyethylene)가 주로 사용되고 있다. 이러한 MOP (Metal-On-Polymer) 구조의 인공관절의 경우, 충격흡수의 장점이 있는 반면, 관절 운동시 발생하는 UHMWPE 의wear debris에 의해 골용해가 발생하게 되어 인공관절의 수명이 저하되는 문제점이 있으며, 금속 헤드의 마모로 인한 금속이온의 용출은 세포 독성의 문제를 야기하여 인공관절의 수명을 저하시키는 또 다른 원인이 되고 있다. 따라서 본 연구에서는 PIII&D (Plasma Immersion Ion Implantation & Deposition) 공정을 이용하여 금속 (Co-Cr-Mo 합금)소재 위에 세라믹 (niobium nitride) 박막을 증착하여 상대재인 UHMWPE의 마모를 줄이고자 하는 연구를 진행하였다. 금속 소재 위에 증착된 세라믹 박막은 상대재인 UHMWPE의 마모량을 줄여줄 뿐만 아니라 금속이온의 용출을 막아준다는 장점이 있으나, 장시간의 마모 운동에 의하여 발생하는 박막의 박리 현상은 인공관절의 수명을 급격히 저하시키는 또 다른 원인이 된다. 이러한 단점을 해결하기 위하여, 박막의 증착 초기에 이온주입과 증착을 동시에 수행하는 dynamic ion mixing공정을 수행하였다. Dynamic ion mixing 공정을 수행함에 따라 박막과 금속 사이의 접착력이 증가하게 되어, UHMWPE의 마모량이 2배 가까이 감소하는 것을 확인할 수 있었으며, 장시간의 마모시험에서도 우수한 결과를 얻을 수 있었다. 또한 UHMWPE의 마모량을 감소시키기 위하여 박막을 증착하기 전에 금속 소재에 질소 이온주입을 수행하는 pre-ion implantation 공정을 도입하였다. 질소 이온주입 결과 Co-Cr-Mo 합금 표면에 부분적으로 CrN, Cr2N의 세라믹 상이 형성 되는 것을 확인할 수 있었으며, 그에 따라 UHMWPE의 마모량이 2배 이상 감소 되는 것을 확인 할 수 있었다.

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Dynamics of a Globular Protein and Its Hydration Water Studied by Neutron Scattering and MD Simulations

  • Kim, Chan-Soo;Chu, Xiang-Qiang;Lagi, Marco;Chen, Sow-Hsin;Lee, Kwang-Ryeol
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2011년도 제40회 동계학술대회 초록집
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    • pp.21-21
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    • 2011
  • A series of Quasi-Elastic Neutron Scattering (QENS) experiments helps us to understand the single-particle (hydrogen atom) dynamics of a globular protein and its hydration water and strong coupling between them. We also performed Molecular Dynamics (MD) simulations on a realistic model of the hydrated hen-egg Lysozyme powder having two proteins in the periodic box. We found the existence of a Fragile-to-Strong dynamic Crossover (FSC) phenomenon in hydration water around a protein occurring at TL=$225{\pm}5K$ by analyzing Intermediate Scattering Function (ISF). On lowering of the temperature toward FSC, the structure of hydration water makes a transition from predominantly the High Density Liquid (HDL) form, a more fluid state, to predominantly the Low Density Liquid (LDL) form, a less fluid state, derived from the existence of a liquid?liquid critical point at an elevated pressure. We showed experimentally and confirmed theoretically that this sudden switch in the mobility of the hydration water around a protein triggers the dynamic transition (so-called glass transition) of the protein, at a temperature TD=220 K. Mean Square Displacement (MSD) is the important factor to show that the FSC is the key to the strong coupling between a protein and its hydration water by suggesting TL${\fallingdotseq}$TD. MD simulations with TIP4P force field for water were performed to understand hydration level dependency of the FSC temperature. We added water molecules to increase hydration level of the protein hydration water, from 0.30, 0.45, 0.60 and 1.00 (1.00 is the bulk water). These confirm the existence of the FSC and the hydration level dependence of the FSC temperature: FSC temperature is decreased upon increasing hydration level. We compared the hydration water around Lysozyme, B-DNA and RNA. Similarity among those suggests that the FSC and this coupling be universal for globular proteins, biopolymers.

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The Effect of Cure History on the Fluorescence Behavior of an Unsaturated Polyester Resin with A Fluorescence Probe

  • Donghwan Cho;Yun, Suk-Hyang;Bang, Dae-Suk;Park, Il-Hyun
    • Macromolecular Research
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    • 제12권3호
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    • pp.282-289
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    • 2004
  • We have extensively characterized the fluorescence behavior of unsaturated polyester (UP) resin in the absence and presence of a 1,3-bis-(l-pyrenyl)propane (BPP) fluorescent probe at various dynamic and isothermal cure histories by means of a steady-state fluorescence technique using a front-face illumination equipment. In addition, we explored the effect of the fluorescence intensity on the relaxation of the fluorescent probe in the UP resin by resting the dynamically and isothermally cured resin at ambient temperature and pressure for 24 h. The monomer fluorescence intensity, which has two characteristic peaks at 376 and 396nm, changed noticeably depending on the cure temperature and time and provided important information with respect to the molecular and photophysical responses upon curing. The result of the fluorescence study indicates that the increased local viscosity and restricted molecular mobility of the UP resin surrounding the BPP probe after curing are both responsible for the enhancement of the monomer fluorescence intensity. Our results also demonstrate that once the BPP probe has enough time to rearrange and become isolated prior to fluorescence, a sufficient amount of fluorescence is emitted. Therefore, we note that the fluorescence behavior of this UP resin system is influenced strongly by the relaxation process of the fluorescent probe in the resin as well as process used to cure the resin.

Effects of Dietary Lysine Levels on Apparent Nutrient Digestibility and Serum Amino Acid Absorption Mode in Growing Pigs

  • Zeng, P.L.;Yan, H.C.;Wang, X.Q.;Zhang, C.M.;Zhu, C.;Shu, G.;Jiang, Q.Y.
    • Asian-Australasian Journal of Animal Sciences
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    • 제26권7호
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    • pp.1003-1011
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    • 2013
  • Two experiments were conducted to determine the effects of different dietary lysine levels on the apparent nutrient digestibility, the serum amino acid (AA) concentration, and the biochemical parameters of the precaval and portal vein blood in growing pigs. In Experiment 1, 15 noncannulated pigs received diets with different lysine densities (0.65%, 0.95%, and 1.25% lysine) for 13 d. A total collection digestion test was performed, and blood samples were collected from the precaval vein at the end of the experiment. In Experiment 2, four cannulated pigs were fed the same diets of Experiment 1. The experiment used a self-control experimental design and was divided into three periods. On d 5 of each period, at 0.5 h before feeding and hourly up to 8 h after feeding, single blood samples were collected from catheters placed in the portal vein. In Experiment 1, some serum AAs (including lysine), serum urinary nitrogen (SUN), and total protein (TP) concentrations were significantly affected by the dietary lysine levels (p<0.05). Moreover, the 0.65% lysine treatment showed a significant lower apparent digestibility of gross energy, dry matter, crude protein, and phosphorus than the other treatments (p<0.05). In Experiment 2, serum lysine, histidine, phenylalanine, threonine, valine, isoleucine (p = 0.0588), triglyceride, and SUN (p = 0.0572) concentrations were significantly affected by the dietary lysine levels (p<0.05). Additionally, almost all of the determined serum AA and total AA concentrations reached their lowest values at 0.5 h before feeding and their highest values at 2 h after feeding (p<0.05). These findings indicate that the greatest absorption of AA occurred at 2 h after feeding and that the dynamic profile of serum AA is affected by the dietary lysine levels. Moreover, when the dietary lysine content was 0.95%, the growing pigs achieved a better nutrient digestibility and serum metabolites levels.

Optimal Design for Marker-assisted Gene Pyramiding in Cross Population

  • Xu, L.Y.;Zhao, F.P.;Sheng, X.H.;Ren, H.X.;Zhang, L.;Wei, C.H.;Du, L.X.
    • Asian-Australasian Journal of Animal Sciences
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    • 제25권6호
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    • pp.772-784
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    • 2012
  • Marker-assisted gene pyramiding aims to produce individuals with superior economic traits according to the optimal breeding scheme which involves selecting a series of favorite target alleles after cross of base populations and pyramiding them into a single genotype. Inspired by the science of evolutionary computation, we used the metaphor of hill-climbing to model the dynamic behavior of gene pyramiding. In consideration of the traditional cross program of animals along with the features of animal segregating populations, four types of cross programs and two types of selection strategies for gene pyramiding are performed from a practical perspective. Two population cross for pyramiding two genes (denoted II), three population cascading cross for pyramiding three genes(denoted III), four population symmetry (denoted IIII-S) and cascading cross for pyramiding four genes (denoted IIII-C), and various schemes (denoted cross program-A-E) are designed for each cross program given different levels of initial favorite allele frequencies, base population sizes and trait heritabilities. The process of gene pyramiding breeding for various schemes are simulated and compared based on the population hamming distance, average superior genotype frequencies and average phenotypic values. By simulation, the results show that the larger base population size and the higher the initial favorite allele frequency the higher the efficiency of gene pyramiding. Parents cross order is shown to be the most important factor in a cascading cross, but has no significant influence on the symmetric cross. The results also show that genotypic selection strategy is superior to phenotypic selection in accelerating gene pyramiding. Moreover, the method and corresponding software was used to compare different cross schemes and selection strategies.

Comparative study of thermal gelation properties and molecular forces of actomyosin extracted from normal and pale, soft and exudative-like chicken breast meat

  • Li, Ke;Liu, Jun-Ya;Fu, Lei;Zhao, Ying-Ying;Bai, Yan-Hong
    • Asian-Australasian Journal of Animal Sciences
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    • 제32권5호
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    • pp.721-733
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    • 2019
  • Objective: The objectives of this study were to investigate the thermal gelation properties and molecular forces of actomyosin extracted from two classes of chicken breast meat qualities (normal and pale, soft and exudative [PSE]-like) during heating process to further improve the understanding of the variations of functional properties between normal and PSE-like chicken breast meat. Methods: Actomyosin was extracted from normal and PSE-like chicken breast meat and the gel strength, water-holding capacity (WHC), protein loss, particle size and distribution, dynamic rheology and protein thermal stability were determined, then turbidity, active sulfhydryl group contents, hydrophobicity and molecular forces during thermal-induced gelling formation were comparatively studied. Results: Sodium dodecyl sulphate-polyacrylamide gel electrophoresis showed that protein profiles of actomyosin extracted from normal and PSE-like meat were not significantly different (p>0.05). Compared with normal actomyosin, PSE-like actomyosin had lower gel strength, WHC, particle size, less protein content involved in thermal gelation forming (p<0.05), and reduced onset temperature ($T_o$), thermal transition temperature ($T_d$), storage modulus (G') and loss modulus (G"). The turbidity, reactive sulfhydryl group of PSE-like actomyosin were higher when heated from $40^{\circ}C$ to $60^{\circ}C$. Further heating to $80^{\circ}C$ had lower transition from reactive sulfhydryl group into a disulfide bond and surface hydrophobicity. Molecular forces showed that hydrophobic interaction was the main force for heat-induced gel formation while both ionic and hydrogen bonds were different significantly between normal and PSE-like actomyosin (p<0.05). Conclusion: These changes in chemical groups and inter-molecular bonds affected protein-protein interaction and protein-water interaction and contributed to the inferior thermal gelation properties of PSE-like meat.

Structural and Physical Properties of Antheraea pernyi Silk Fibroin Fiber Treated with $I_2-KI$ Aqueous Solution

  • Khan Md. Majibur Rahman;Gotoh Yasuo;Morikawa Hideaki;Miura Mikihiko
    • Fibers and Polymers
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    • 제7권4호
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    • pp.333-338
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    • 2006
  • Silk fibroin (SF) fiber from the Antheraea pernyi silkworm was treated with a 1.23 N iodine-potassium iodide ($I_2-KI$) aqueous solution, and the structure and physical properties were investigated to clarify the effects of the iodine treatment. The noticeably high weight gain value of SF fiber, about 25 wt% was attributed to the absorption of polyiodide ions in the form of $I_3{^-}\;and\;I_5{^-}$. Fourier transform infrared spectroscopy and X-ray diffraction measurements suggested that polyiodide ions mainly entered the amorphous region. In addition, a new sharp reflection on the meridional direction, corresponding to a period of $7.0{\AA}$, was observed and indicated the possibility of the formation of mesophase structure of ${\beta}$-conformation chains. Dynamic viscoelastic measurements showed that the damping tan ${\delta}$ peak at $270^{\circ}C$ gradually shifted to lower temperature in the iodinated SF fibers, suggesting an enhancement of the molecular motion of the fibroin chains induced by the presence of polyiodide ions. With heating above $254^{\circ}C$, the iodine component introduced intermolecular cross-linking of SF, and the melt flow of the sample was inhibited. The thermal decomposition stability of fibroin molecules was greatly enhanced by iodine treatment.

Molecular Dynamics Simulation and Density Functional Theory Investigation for Thiacalix[4]biscrown and its Complexes with Alkali-Metal Cations

  • Hong, Joo-Yeon;Lee, Che-Wook;Ham, Si-Hyun
    • Bulletin of the Korean Chemical Society
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    • 제31권2호
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    • pp.453-456
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    • 2010
  • The structural and energetic preferences of thiacalix[4]biscrown-5 with and without alkali metal ions ($Na^+$, $K^+$, $Rb^+$, and $Cs^+$) have been theoretically investigated for the first time using molecular dynamic (MD) simulations and density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)) methods. The formation of the metal ion complex by the host is mainly driven by the electrostatic attraction between crown-5 oxygens and a cation together with the minor contribution of the cation-$\pi$ interaction between two facing phenyl rings around the cation. The computed binding energies and the atomic charge distribution analysis for the metal binding complexes indicate the selectivity toward a potassium ion. The theoretical results herein explain the experimentally observed extractability order by this host towards various alkali metal ions. The physical nature and the driving forces for cation recognition by this host are discussed in detail.