• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1697-1704
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• 2007

We present results for transport properties of diatomic fluids by isothermal-isobaric (NpT) equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. As the molecular elongation of diatomic molecules increases from the spherical monatomic molecule, the diffusion coefficient increases, indicating that longish shape molecules diffuse more than spherical molecules, and the rotational diffusion coefficients are almost the same in the statistical error since random rotation decreases. The calculated translational viscosity decreases with the molecular elongation of diatomic molecule within statistical error bar, while the rotational viscosity increases. The total thermal conductivity decreases as the molecular elongation increases. This result of thermal conductivity for diatomic molecules by EMD simulations is again inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations even though the missing terms related to rotational degree of freedom into the Green-Kubo and Einstein formulas with regard to the calculation of thermal conductivity for molecular fluids are included.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.737-741
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• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Journal of the Korean Society of Clothing and Textiles
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• v.21 no.6
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• pp.1041-1050
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• 1997

This study was carried out to improve the thermal insulation properties of wool and wool- like fabrics by treating the fabrics with polyethylene glycol, to evaluate the fabric hand of PEG treated wool and wool-like fabrics and to grade up the fabric hand of the treated fabrics by treating with softening agents. Wool and wool-like fabrics were treated with high molecular PEG-8,000 by PDC. The thermal release/storage properties were measured on a DSC. Hand of specimens were evaluated by KES-FB system. The results were as follows; 1. PEG-treated fabrics showed thermal storage and thermal release properties by DSC and the heat contents were generally proportional to the add-ons. 2. PEG-treated fabrics showed higher Koshi and lower Numeri and Sofutosa values due to lower tensile energy and recovery and higher bending rigidity and shear stiffness as the add- ons increased. 3. PEG-treated fabrics showed much lower bending rigidity after softening agents treatment.

• Polymer(Korea)
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• v.39 no.2
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• pp.200-209
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• 2015

In this study, the influence of dilauroyl peroxide on mechanical and thermal properties of different polypropylene (PP) matrices was investigated. Polypropylene matrices, different molecular weight isotactic PP containing 0.01, 0.02, 0.04, 0.06, 0.08, and 0.1 wt% of dilauroyl peroxide (DLP) were prepared by using a single-screw extruder. The effect of the visbreaking agent (DLP) on mechanical, physical, thermal and morphological properties of different molecular weight PP had been studied. Mechanical properties (tensile strength at break point, at yield and elongation at break point), melt flow index (MFI), scanning electron microscope (SEM) and differential scanning calorimetric (DSC) analyses of these matrices were examined. Melting ($T_m$) and crystallization ($T_c$) temperatures, crystallinity ratio (%) and enthalpies were determined. The microstructure of isotactic polypropylene matrix was investigated by scanning electron microscopy (SEM). From SEM analysis, it was observed that the surface disorder increased by the increasing amount of DLP. As a result of DSC analyses, the crystallinity ratio of the PP matrices has varied between 1.64-7.27%. Mechanical properties of the matrices have been improved. Particularly, the mechanical tests of PP have given interesting results when compounded with 0.06-0.08 wt% dilauroyl peroxide (DLP). Mechanical properties and thermal decomposition processes were all changed by increasing the amount of DLP in the matrix structure.

• Asian-Australasian Journal of Animal Sciences
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• v.32 no.5
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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.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3527-3531
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• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.641-646
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• 2008

Equilibrium molecular dynamics simulations in a canonical ensemble are performed to evaluate the transport coefficients of several Lennard-Jones (LJ) mixtures at a liquid argon states of 94.4 K and 1 atm via modified Green-Kubo formulas. Two component mixture of A and B is built by considering the interaction between A and A as the attractive (A) potential, that between A and B as the attractive potential (A), and that between B and B as the repulsive potential (R), labelled as AAR mixture. Three more mixtures - ARA, ARR, and RAR are created in the same way. The behavior of the LJ energy and the transport properties for all the mixtures is easily understood in terms of the portion of attractive potential (A %). The behavior of the thermal conductivities by the translational energy transport due to molecular motion exactly coincides with that of diffusion constant while that of the thermal conductivities by the potential energy transport due to molecular motion is easily understood from the fact that the LJ energy of AAR, ARR, and RAR mixtures increases negatively with the increase of A % from that of the pure repulsive system while that of ARA changes rarely.

• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1541-1545
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• 2018

We study lattice thermal conductivity of $Sb_2Te_3$ using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of $Sb_2Te_3$ decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of $Sb_2Te_3$ is higher than cross-plane lattice thermal conductivity of $Sb_2Te_3$, as in the case of $Bi_2Te_3$, which is consistent with the anisotropy of the elastic constants.

• Bulletin of the Korean Chemical Society
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• v.28 no.8
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• pp.1371-1374
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• 2007

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

• The Journal of the Institute of Internet, Broadcasting and Communication
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• v.10 no.1
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• pp.7-13
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• 2010

We have investigated effects of the rapid thermal annealing of GaN epilayers by molecular beam epitaxy in nitrogen atmosphere. The improvement of structural properties of the samples was observed after rapid thermal annealing under optimum conditions. This improvement in crystal quality is due to a reduction of the spread in the lattice parameter in epilayers. The annealing has been performed in a rapid thermal annealing furnace at $950^{\circ}C$. The effect of rapid thermal annealing on the structural properties of GaN was studied by x-ray diffraction. The Bragg peak shifts toward larger angle as the annealing time increases. As the thermal treatment time increases, FWHM(full width at half maximum) of the peak slightly increase with its decreases followed and it increases again. Results demonstrate that rapid thermal annealing did not always promote qualities of GaN epilayers. However, rapid thermal annealing under optimum conditions improve structural properties of the samples, elevating their crystal quality with a reduction of inaccuracy in the lattice parameter of the epilayers.