• Title/Summary/Keyword: Molecular structures

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A Study on the Properties of Poly(vinyl alcohol)/Milk Casein Blend Fibers (Poly(vinyl alcohol)/Milk Casein Blend Fiber의 제조와 물성)

  • Kim, Kyung-Sook;Jeong, Young-Jin;Kim, Han-Do
    • Proceedings of the Korean Fiber Society Conference
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    • 2003.10b
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    • pp.27-30
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    • 2003
  • Casein, a milk protein is used in food, paper, leather and textile industries. The milk casein fiber was developed 1935 first. The strong point of milk casein fiber, the contraction is fewer the wool when washing and damage of harmful insect is smaller than wool.[1] But proteins are the major category of natural polymers that are difficult to be processed into fibrous forms. This is because of their complex macromolecular and three-dimensional structures as well as strong inter- and / or intra molecular forces.[2] (omitted)

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Phosgen-free Synthesis of Oligoureas Having Amino End-groups: Their Application to the Synthesis of Poly(urea-imide)

  • Chang, Ji-Young;Kim, Beom-Jin
    • Fibers and Polymers
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    • v.3 no.2
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    • pp.55-59
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    • 2002
  • The thermal reaction of acetoacetanilide in the presence of aniline or phenol yielded carbanilide in quantitative yields. This reaction was applied to the synthesis of polyurea. Bisacetoacetamides were prepared from diamines and diketene in DMF. They were thermally polymerized in the presence of phenol or a diamine (6FDA) to yield polyureas of low molecular weights. The polymers were soluble in DMSO and NMP. $^1{H-NMR}$ analysis showed that they had amino group terminated structures. Poly(urea-imide) was synthesized by the reaction of an oligourea diamine with pyromellitic dianhydride in NMP. The concentration of terminal amino groups was determined by an acid-base titration. The thermal property of poly(urea-imide) was evaluated by thermogravimetric analysis (TGA). Initial decompisition took place at 332-$350^{\circ}C$.

Computer Simulations of HRTEM Images in GaAs/AlAs/InGaAs Epilayers (GaAs/AlAs/InGaAs 에피층의 고분해능 TEM 이미지 전산모사)

  • Lee, Hwack-Joo;Ryu, Hyun;Lee, J.D.;Nahm, Sahn
    • Applied Microscopy
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    • v.26 no.4
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    • pp.479-487
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    • 1996
  • Thin epilayer structures of GaAs/AlAs/InGaAs, grown by Molecular Beam Epitaxy, were investigated by high resolution transmission electron microscopy, Image in the [110] zone axis was taken and compared with the calculated images. The supercell structure which contains GaAs, AlAs and InGaAs layers was designed and was employed in the image calculation with MacTempas computer program. Good agreement was shown between experimental image and a set of calculated images with varying defocus and sample thickness.

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Using Voronoi Diagram and Power Diagram in Application Problems (응용문제에서 보로노이 다이어그램과 파워 다이어그램의 사용성 비교)

  • Kim, Donguk
    • Journal of Korean Society of Industrial and Systems Engineering
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    • v.35 no.4
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    • pp.235-243
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    • 2012
  • The Voronoi diagram of spheres and power diagram have been known as powerful tools to analyze spatial characteristics of weighted points, and these structures have variety range of applications including molecular spatial structure analysis, location based optimization, architectural design, etc. Due to the fact that both diagrams are based on different distance metrics, one has better usability than another depending on application problems. In this paper, we compare these diagrams in various situations from the user's viewpoint, and show the Voronoi diagram of spheres is more effective in the problems based on the Euclidean distance metric such as nearest neighbor search, path bottleneck locating, and internal void finding.

Effect of Monomers in Vinyl Urethane Macromonomers on Dispersion Polymerization of Polystyrene

  • Lee, Kangseok;Shim, Sang Eun
    • Elastomers and Composites
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    • v.51 no.2
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    • pp.154-160
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    • 2016
  • The four different vinyl monomers in the reaction of isocyanate-terminated polyurethane prepolymer were used for the preparation of macromonomers and successfully employed in the dispersion polymerization of styrene. The chemical structures of vinyl monomer in macromonomers influenced on the polystyrene particle characteristics, such as the conversion, weight average molecular weights ($M_w$), polydispersity index (PDI), weight average diameter ($D_w$), and uniformity. The conversion of polystyrene increased with amounts of methyl group in vinyl monomer. Also the uniformity of polystyrene particles increased with amounts of methyl group in vinyl monomer.

DFT Study for Azobenzene Crown Ether p-tert-Butylcalix[4]arene Complexed with Alkali Metal Ion

  • Park, Seong-Jun;Choe, Jong-In
    • Bulletin of the Korean Chemical Society
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    • v.29 no.3
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    • pp.541-545
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    • 2008
  • Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.

Understanding β-Hairpin Formation: Computational Studies for Three Different Hairpins

  • Lee, Jin-Hyuk;Shin, Seok-Min
    • Bulletin of the Korean Chemical Society
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    • v.29 no.4
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    • pp.741-748
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    • 2008
  • We have studied the folding mechanism of $\beta$ -hairpins in the proteins 1GB1, 3AIT and 1A2P by conducting unfolding simulations at moderately high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the positions of the hydrophobic core residues lead to subtle differences in the details of folding dynamics. However, the folding of three different hairpins can be explained by a unified mechanism that is a blend of the hydrogen-bond-centric and the hydrophobiccentric models. The initial stage of $\beta$-hairpin folding involves various partially folded intermediate structures which are stabilized by both the van der Waals interactions of hydrophobic core residues and the electrostatic interactions of non-native hydrogen bonds. The native structure is obtained by forming native contacts in the final tune-up process. Depending on the relative positions of the hydrophobic residues, the actual mechanism of hairpi n folding may or may not exhibit well-defined intermediates.

High performance ambipolar organic transistors

  • Lee, Mi-Jung;Chen, Zhuoying;Sirringhaus, Henning
    • Proceedings of the Materials Research Society of Korea Conference
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    • 2012.05a
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    • pp.54.1-54.1
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    • 2012
  • Recent significant development of organic electronics is worthy of notice for its practical application as well as fundamental understandings. Complementary-like logic circuit is a key factor to realize actual operating organic electronic devices since its advantages of low power dissipation, good noise margin and stable operations. In this reason, studies on ambipolar properties of organic materials which can act as either n-type or p-type are getting more attentions. Performances of ambipolar transistors vary a lot along its molecular structures and film properties. When properly fabricated, balanced hole and electron mobilities over 1 cm2/Vs were observed recently. Study of charge transport in ambipolar organic transistors to understand this high performance was carried out through charge modulation spectroscopy.

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Ab Initio Study of Conformers of p-tert-Butylcalix[4]crown-6-ether Complexed with Alkyl Ammonium Cations

  • Choe, Jong-In;Jang, Suk-Kyu;Nanbu, Shinkoh
    • Bulletin of the Korean Chemical Society
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    • v.23 no.6
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    • pp.891-896
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    • 2002
  • The structures and energies of p-tert-butylcalix[4]crown-6-ether(1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of $crown-\sigma-enther$ moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiey has better complexation efficiency than upper rim part of calyx[4]arene that is in similar trend to the cone-shaped complexes.

Crystal structures of human DJ-1 and Escherichia coli Hsp31 that share an evolutionarily conserved domain

  • Cha, Sun-Shin
    • Proceedings of the Korean Biophysical Society Conference
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    • 2003.06a
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    • pp.33-33
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    • 2003
  • Human DJ-1 and Escherichia coli Hsp31 belong to ThiJ/PfpI family whose members contain a conserved domain. DJ-1 is associated with autosomal recessive early-onset parkinsonism and Hsp31 is a molecular chaperone. Structural comparisons between DJ-1, Hsp31, and an archeal protease, a member of ThiJ/PfpI family, lead to the identification of the chaperons activity of DJ-1 and the proteolytic activity of Hsp31. Moreover, the comparisons provide insights into how the functional diversity is realized in proteins that share an evolutionarily conserved domain. On the basis of the chaperons activity, the possible role of DJ-1 in the pathogenesis of Parkinson's disease is discussed.

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