• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.309-315
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• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.

• 한국산학기술학회논문지
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• 제8권5호
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• pp.1042-1046
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• 2007

본 연구에서는 제 3의 화학 원소 첨가에 의한 코발트 실리사이드와 니켈 실리사이드의 열적 안정성 향상 메카니즘을 조사하였다. 즉, Co-Si 시스템에 텅스텐을 첨가하는 경우 CoSi의 heat of formation이 증가하는 것으로 관찰되었다. 이러한 증가는 시스템 에너지 감속 속도의 최대화로 대변되는 실리사이드 형성 kinetics가 선호하는 glass의 형성을 억제하는 것으로 밝혀졌다. 이 경우 CoSi와 실리콘 기판 사이의 계면에 형성되는 다결정 구조는 glass의 self-diffusion보다 확산계수가 훨씬 작아 상 변이를 위해서는 보다 높은 열에너지를 요구하게 되어 궁극적으로 CoSi의 열적 안정성이 향상되는 것을 알 수 있었다.

• Nuclear Engineering and Technology
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• 제55권4호
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• pp.1324-1331
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• 2023

In the present work, we carried out a molecular dynamics study of the kinetic properties of the FLiNaK molten salt, as well as a detailed study of the structure of this salt melt. The high value of the self-diffusion coefficient of fluorine ions is due to the large number of Coulomb repulsions between the most numerous negative ions. The calculated values of shear viscosity are in good agreement with the experimental data, as well as with the reference data obtained on the basis of finding the most reliable data. The total and partial functions of the radial distribution are calculated. According to the statistical analysis, fluorine ions have the greatest numerical diversity in the environment of similar ions, and sodium ions with the lowest representation in FLiNaK, have the least such diversity. For the subsystem of fluorine ions, the rotational symmetry of the fifth order is the most pronounced. Some of the fluorine ions form linear chains consisting of three atoms, which are not formed for positive ions. The results of the work give an understanding of the behavior molten FLiNaK under operating conditions in a molten salt reactor and will find application in future studies of this molten salt.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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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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• 제23권3호
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• pp.447-453
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• 2002

In this paper we have presented the results of thermodynamic, structural, and dynamic properties of model systems for liquid benzene, toluene and p-xylene in an isobaric-isothermal (NpT) ensemble at 283.15, 303.15, 323.15, and 343.15 K using molecular dynamics (MD) simulation. This work is initiated to compensate for our previous canonical (NVT) ensemble MD simulations [Bull. Kor. Chem. Soc. 2001, 23, 441] for the same systems in which the calculated pressures were too low. The calculated pressures in the NpT ensemble MD simulations are close to 1 atm and the volume of each system increases with increasing temperature. The first and second peaks in the center of mass g(r) diminish gradually and the minima increase as usual for the three liquids as the temperature increases. The three peaks of the site-site gC-C(r) at 283.15 K support the perpendicular structure of nearest neighbors in liquid benzene. Two self-diffusion coefficients of liquid benzene via the Einstein equation and via the Green-Kubo relation are in excellent agreement with the experimental measures. The self-diffusion coefficients of liquid toluene and p-xylene are in accord with the trend that the self-diffusion coefficient decreases with increasing number of methyl group. The friction constants calculated from the force auto-correlation (FAC) function with the assumption that the fast random force correlation ends at time which the FAC has the first negative value give a correct qualitative trends: decrease with increase of temperature and increase with the number of methyl group. The friction constants calculated from the FAC's are always less than those obtained from the friction-diffusion relation which reflects that the random FAC decays slower than the total FAC as described by Kubo [Rep. Prog. Phys. 1966, 29, 255].

• 대한기계학회논문집B
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• 제25권4호
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• pp.600-609
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• 2001

WSGGM based low-resolution spectral model for calculating radiation transfer in combustion gases is applied to estimate self-absorption of radiation energy in one-dimensional opposed flow flames. Development of such a model is necessary in order to enable detailed chemistry-radiation interaction calculations including self-absorption. Database of band model parameters which can be applied to various one-dimensional opposed flow diffusion and partially premixed flames is created. For the validation of the model and database, low resolution spectral intensities at fuel exit side are calculated and compared with the results of a narrow band model with those based on the Curtis-Godson approximation. Good agreements have been found between them. The resulting radiation model is coupled to the OPPDIF code to calculate the self-absorption of radiant energy and compared with the results of an optically thin calculation and the results of a discrete ordinates method in conjunction with the statistical narrow band model. Significant self-absorption of radiation is found for the flames considered here particularly for the fuel side of the reacting zone. However, the self-absorption does not have significant effects on the flame structure in this case. Even in the case of the low velocity diffusion flame and the partially premixed flame of low equivalence ratio, the effects of self-absorption of radiation on the flame temperature and production of minor species are not significant.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2007년도 춘계학술대회
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• pp.191-195
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• 2007

In this study, we estimated the performance of PEMFC's unit cell as changing operating temperature in different inlet humidity condition at cathode side but anode dry, and tried to match experimental results with 1-dimensional simulation. We used $Nafion^{\circledR}112$ membrane and a self-manufactured PEMFC with active area of $25cm^{2}$ was used in this study. The range of operating temperature was $40{\sim}70^{\circ}C$ and oxygen through bubbled humidity chamber was supplied $0{\sim}80$% humidity condition as changing water temperature in humidity chamber. For figuring out governing equations, represent water contents in electrolyte membrane, the linear forward difference method was applied about time progress and quadratic central difference method was used about space progress. It was assumed that pressure terms were linearly changed due to thin electrolyte membrane. In low operating temperature condition, $40{\sim}60^{\circ}C$, increasing temperature rarely effected cell performance but we can see performance drop at $70^{\circ}C$. By modifying Henrry's constant and/or diffusion coefficient, the modified one-dimensional model was accomplished for calculation.

• Bulletin of the Korean Chemical Society
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• 제5권3호
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• pp.104-108
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• 1984

The self-diffusion experiment of THO was performed across a series of copolymer hydrogel membranes at different temperatures. Copolymer hydrogel membranes were prepared by copolymerizing 2-hydroxyethyl methacrylate (HEMA) and 2-aminoethyl methacrylate (AEMA) in the presence of the solvent and the crosslinker, ethylene glycol dimethacrylate (EGDMA). By changing the crosslinker content and the ratio of HEMA and AEMA monomer, two series of copolymer hydrogel membranes were synthesized. The tagging material was THO and efflux of THO was counted on a Liquid Sc-intillation Counter. The experimental data show that the permeability decreases as the amount of EGDMA and the mole fraction of HEMA increase, and the permeability is proportional to the temperature. The partition coefficient shows a parallel trend with permeability. Using the relationship between viscosity and diffusivity, the viscosity of water within the membrane was obtained. According to the result, the viscosity of watler within the membrane has the same value with those of supercooling water. And we obtained the activation energy of THO for transport in the membrane by using Arrhenius plotting.

• Computers and Concrete
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• 제13권3호
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• pp.361-375
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• 2014

The moisture transport in underground concrete was experimentally investigated and the nonlinear model of moisture transport considering the effects of water diffusion, hydration of cementicious materials and water permeability was proposed. The consumed moisture content by self-desiccation could be firstly calculated according to evolved hydration degree of cement and mineral admixtures. Furthermore, the finite differential method was adopted to solve the moisture transport model by linearizing the nonlinear moisture diffusion coefficient. The comparison between experimental and calculated results showed a good agreement, which indicated that the proposed moisture model could be used to predict moisture content evolution in underground concrete members with drying-wetting boundaries.

• Bulletin of the Korean Chemical Society
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• 제21권6호
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• pp.577-582
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• 2000

Interdiffusion process at interfaces of chemically identical polymers (e.g., deuterated-nondeuterated pairs) with different molecular weights or polymers with similar physical properties, is studied here by varying the diffusion time. Considering the vacancy flux ($J_v$) and adopting the Cahn-Hilliard interracial energy in describing this system, we can see that the variation of the interfacial composition profile with time is asymetric and the interface moves towards the polymer with the lower molecular weight as interdiffusion progresses. Furthermore, interface shift $\Delta\chi$, which characterizes the interdiffusion between polymers, agrees well with the behaviors of the existing experimental data. We can also obtain the interface shift factor C, which can be converted into values of $D_s$ (self-diffusion coefficient of the smaller molecules), from the slopes of the linear fits to the data of the interface shift.