• Bulletin of the Korean Chemical Society
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• v.21 no.1
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• pp.69-74
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• 2000

Applicability of Thermal field flow fractionation (ThFFF) was investigated for the analysis of masticated natural rubber (NR) adhesives produced bya hot melt mastication process. An optimum ThFFF condition for NR analysis was found by using tetrahydrofuran (THF) as a solvent/carrier and a field-programming. Low flowrate (0.3 mL/min) was used to avoid stopping the flow for the sample relaxation. Measured molecular weight distribution was used to monitor degradation of rubber during the mastication process. Rubber samples collected at three different stages of the mastication process and were analyzed by ThFFF. It was found that in an anaerobic process rubber degradation occurs at the resin-mixing (compounding) zone as well as in the initial break-down zone, while in an aerobic process most of degradation occurs at the initial breakdown zone. It was also found that E-beam radiation on NR causes a slight increase in the NR molecular weight due to the formation of a branched structure.

• Bulletin of the Korean Chemical Society
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• v.21 no.4
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• pp.434-440
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• 2000

We present the results of computer simulation for the steady shear flows of rodlike molecules using nonequi-librium molecular dynamics simulation (NEMD) method. The model particle is a rigid rod composed of lin-early connected 6-sites and the Lennard-Jones 12-6 potential governs interactions between sites in different molecules. The system of rodlike molecules exhibits the change of orientational structure, that is, isotropic-nematic transition at high shear rates. We elucidate the nature of the ordered system developed from an isotro-pic phase by steady shear through an analysis of various quantities: orientational order parameters, orientational pair correlation functions, orientational distribution function, and snapshots of configurations. The effects of temperature and density on the shear rate dependence of orientational structure are described.

• Macromolecular Research
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• v.16 no.3
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• pp.238-246
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• 2008

A new strategy using protection-deprotection chemistry was used to prepare branched polymers using the ATRP method only. Among the several monomers with different protecting groups, vinyl benzyl t-butyloxy carbonate (VBt-BOC) and 4-methyl styrene (4-MeSt) could be polymerized successfully to form backbones using the ATRP method in a controlled fashion. The protected groups in the backbones were converted to alkyl bromides and used as initiating sites for branch formation. The benzyl t-butyloxy carbonate groups in the backbones containing VBt-BOC units were first deprotected to benzyl alcohol by trifluoroacetic acid, then converted to benzyl bromide by reacting them with triphenylphosphine/carbon tetrabromide. The benzyl bromide groups in the backbones containing 4-MeSt units could be generated by bromination of the methyl groups using N-bromosuccinimide/benzoyl peroxide. The structures of the prepared polymers were well-controlled, as evidenced by the controlled molecular weight as well as the narrow and unimodal molecular weight distribution.

• Elastomers and Composites
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• v.55 no.4
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• pp.263-269
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• 2020

Novel flexible terpolymers with a reactive moiety were synthesized by coordination polymerization with a metallocene catalyst and a cocatalyst system. C2-symmetric rac-Et(Ind)2ZrCl2 and tri-iso-butylaluminum/dimethylanilinium tetrakis (pentafluorophenyl) borate were employed as the catalyst and cocatalyst, respectively. We synthesized reactive terpolymers consisting of ethylene, a high α-olefin content (1-hexene, 1-octene, 1-decene, and 1-dodecene), and divinylbenzene. The structure and composition of the terpolymers were characterized by 1H-nuclear magnetic resonance analysis. The catalytic activity, polymer yield, molecular weight, and molecular weight distribution were measured as functions of the chain length and high content of α-olefins. Furthermore, the thermal properties and crystallinity of the terpolymers were determined by differential scanning calorimetry and wide-angle X-ray scattering.

• Bulletin of the Korean Chemical Society
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• v.16 no.3
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• pp.238-243
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• 1995

A pulsed molecular beam source having short pulse duration (typically 70 ${\mu}s)$ and narrow velocity distribution (${\Delta}$v/v=8% for helium) has been costructed utilizing a commercial fuel injector. Beam characteristics of helium and ammonia seeded in helium expansions are accomplished by the use of an electron impact time-or-flight mass spectrometer. The comparisons between experimental data and theoretical calculations show that the proper beam speed is important to predict the evolution of stream temperature and valve shutter function. The decreasing tendency of pulse duration with increasing cluster size leads to the conclusion that the cluster beam property is described as a function of cluster mass and disinct cluster temperature.

• Bulletin of the Korean Chemical Society
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• v.17 no.3
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• pp.245-253
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• 1996

A topological theory has been introduced to explain and evaluate the fractional volumes of system materials, the change of the weight and concentration of monomer molecules, molecular weight distribution, and interaction functions of polymer-polymer and polymer-oligomer, etc. for dispersion polymerization. The previous theory of Lu et al. has offered only an incomplete simulation model for dispersion polymer systems, whereas our present one gives a general theoretical model applicable to all the polymerization systems. The theory of Lu et al. considered only the physical property term caused by interaction between matters of low molecular weight (i.e., diluent, monomer, and oligomer) and polymer particles without dealing with physical properties caused by the structure of polymer networks in polymer particles, while our theory deals with all physical effect possible, caused by the displacement of not only entangled points but also junction points in polymer particles. The theoretically predictive values show good agreement with the experimental data for dispersion polymerization systems.

• Bulletin of the Korean Chemical Society
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• v.21 no.3
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• pp.310-316
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• 2000

Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e.,$D_⊥ >> D_∥$), and the decay of the collective orientational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.

• Natural Product Sciences
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• v.26 no.4
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• pp.303-310
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• 2020

Four new merohexapenoids named calyxaprenols A-D (1 - 4), together with the known compound haliclotriol A (5), have been isolated from the marine sponge Calyx sp. which was collected from the southwest islands of Palau. Based on comprehensive spectroscopic analyses, calyxaprenols A (1) and B (2) were determined to be pentacyclic hexaprenoids that are appended to a glycolic acid-substituted phenol moiety, whereas calyxaprenols C (3) and D (4) possess a tricyclic hexaprenoid skeleton joined to a hydroquinone ring. Identification of new merohexaprenoids from a Calyx sponge expands the known taxonomic distribution of this sparsely distributed class of marine metabolites and increases the chemical diversity described for this genus of marine sponge.

• Advances in Computational Design
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• v.8 no.1
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• pp.77-96
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• 2023

Calculating size-dependent mechanical properties of the nano-scale materials usually involves cumbersome numerical and theoretical works. In this paper, we aim to present a closed-form relation to calculate the length-dependent Young's modulus of carbon nanotubes (CNTs) based on nonlocal elasticity theory. In this regard, a single wall carbon nanotube (SWCNT) is considered as a rod structure and the governing nonlocal equations are developed under uniaxial tensile load. The equations are solved using analytical methods and strain distribution, total displacement and the size-dependent equivalent Young's modulus are obtained. Further, the results are compared with the molecular dynamics results from the literature. The outcome indicates that the calculated relations are coincident with the molecular dynamics results.

• Applied Chemistry
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• v.15 no.2
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• pp.85-88
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• 2011

We synthesized ethylene-styrene copolymer by coordination polymerization using 2 types of pyrazolato metallocene catalysts ((1,2,4-Me₃C₅H₄)TiCl₂(3,5-iPr₂C₃HN₂), (tert-BuC₅H₄) TiCl₂(3,5-iPr₂C₃HN₂)). We observed the effects of styrene concentration on the catalytic activity, yield, molecular weight and molecular weight distribution.