• Journal of the Korean Chemical Society
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• v.66 no.4
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• pp.278-283
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• 2022

Using the Kirkwood's method, the free energy of a binary lattice solution consisting of two identical interpenetrating sublattices, such as a simple cubic lattice or a body-centered cubic lattice, was calculated up to the tenth order of the reciprocal of absolute temperature. Using this, liquid-liquid coexistence curves and critical solution temperatures for the binary lattice solutions were calculated to quantitatively investigate the effect of non-random mixing of molecules. And it was shown that the coexistence curve of the simple cubic lattice solution was in good agreement with the Monte-Carlo computer simulation result.

• Journal of Powder Materials
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• v.15 no.3
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• pp.239-243
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• 2008

Ni-W(1-5 at.%) alloy rods were made by powder metallurgy process including powder mixing, compacting and subsequent sintering. Ni and W powder of appropriate compositions were mixed by a ball milling and isostatically pressed in a rubber mold into a rod. The compacted rods were sintered at $1000^{\circ}C-1150^{\circ}C$ at a reduced atmosphere for densification. The lattice parameters of Ni-W alloys were estimated by a high resolution neutron powder diffractometer. All sintered rods were found to have a face centered cubic structure without any impurity phase, but the diffraction peak locations were linearly shifted with increasing W content. The lattice parameter of a pure Ni rod was $3.5238{\AA}$ which is consistent with the value reported in JCPDS data. The lattice parameter of N-W alloy rods increased by $0.004{\AA}$ for 1 atomic % of W, which indicates the formation of a Ni-W solid solution due to the substitution of nickel atoms by tungsten atoms of larger size.

• Journal of the Korean Chemical Society
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• v.52 no.6
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• pp.601-607
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• 2008

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.980-986
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• 2012

In this paper we develop a minimalist model of single molecule spectroscopy in a dynamic environment. Our model is based upon a lattice system consisting of a probe molecule embedded in an Ising-model like environment. We assume that the probe molecule interacts with the Ising spins via a dipole-dipole potential, and calculate free energy curves and lineshapes of the system. To investigate fluctuation behavior of the system we exploit the metadynamics sampling method. In particular, using the method, we calculate the free energy curve of magnetization of the lattice and that of the transition energy of the probe molecule. Furthermore, we compare efficiencies of three different sampling methods used; unbiased, umbrella, and metadynamics sampling methods. Finally, we explore the lineshape behavior of the probe molecule as the system undergoes a phase transition from a sub-critical and to a super-critical temperature. We show that the transition energy of a probe molecule is broadly distributed due to the heterogeneous, local environments.

• Nuclear Engineering and Technology
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• v.35 no.6
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• pp.581-595
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• 2003

Transport lattice codes require the resonance integral tables for the resonant nuclides where the resonance integral is a function of the background cross section and can be prepared through a special program solving the slowing down equation. In case the cross section libraries do not include the resonance integral table for the resonant nuclides, the computational prediction produces a large error. We devised a new method using a Monte Carlo calculation for the effective resonance cross sections to solve this problem provisionally. We extended this method to obtain the resonance integral table for general purpose. The MCNP code is used for the effective resonance integrals and the LIBERTE code for the effective background cross sections. We modified the HELIOS library with the effective cross sections and the resonance integral tables obtained by the newly developed Monte Carlo method, and performed sample calculations using HELIOS and LIBERTE. The results showed that this method is very effective for the resonance treatment.

• Proceedings of the Korean Nuclear Society Conference
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• 1996.05b
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• pp.379-384
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• 1996

Thermal-hydraulic performance has been analyzed for an advanced reactor core loaded with hexagonal fuel assemblies. Currently available CHF prediction models and data base for triangular lattice bundles have been thoroughly reviewed, and as a result the KfK-3 CHF correlation with limit CHFR of 1.235 has been determined to be most appropriate. The pressure drop model in COBRA-IV-I code has been modified for the analysis of triangular lattice rod bundles. In view of maximizing the thermal margin, the geometry of a hexagonal fuel assembly, such as rod diameter and rod pitch, has been optimized with a fixed fuel assembly cross sectional area The optimum value of the moderator-to-fuel volume ratio is estimated to lie between 0.65 to 1 with 9.5 mm rod diameter. The thermal margin of these hexagonal fuel assemblies in the AP600 core has been evaluated and compared with that of square lattice fuel assemblies such as VANTAGE-5H and KOFA. The analysis result shows that the performances of hexagonal fuel assemblies are more favorable than the square fuel assemblies in the aspect of steady-state overpower margin.

• Proceedings of the Korean Nuclear Society Conference
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• 1997.05a
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• pp.65-70
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• 1997

Computational benchmark calculations have been performed for CANDU DUPIC fuel lattice and core using a Monte Carlo code MCNP-4B with ENDF/B-V library. The eigenvalues of the DUPIC fuel lattice have been predicted by an integral transport code WIMS-AECL using ENDF/B-V library for different burnup steps and lattice conditions. The comparison has shown that the eigenvalues match those of MCNP-4B within 0.20% $\Delta$k difference between WIMS-AECL and MCNP-4B results. The calculation of a 2-dimensional CANDU core loaded with DUPIC fuel has shown that the eigenvalue predicted by a diffusion code RFSP using lattice parameters generated by WIMS-AECL matches that of MCNP-4B within 0.12%Δk and the largest bundle power prediction error is around 7.2%.

• Proceedings of the Korea Committee for Ocean Resources and Engineering Conference
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• 2006.11a
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• pp.407-410
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• 2006

This study describes a simulation of two-dimensional bubble forming and motion by the Lattice Boltzmann Method with the phase field equation. The free energy model is used to treat the interfacial force and deformation of binary fluids system, drawn into a T-junction the micro channel. A numerical simulation of a binary flow in a cross-junction channel is carried out by using the parallel computation method. The aim in this investigation is to examine the applicability of LBM to numerical analysis of binary fluid separation and motion in the micro channel.

• Nuclear Engineering and Technology
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• v.31 no.6
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• pp.631-637
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• 1999

The module LEAPR of NJOY data processing system has been improved to have the capability of computing the thermal elastic scattering cross sections for silicon, which has a diamond-like structure. Silicon lattice was assumed as an fcc lattice with two atoms at each lattice point. The calculation formulas for thermal neutron elastic scattering by silicon were introduced and incorporated into LEAPR, and then the scattering cross sections for silicon were computed. The results were compared with experimental data, and they were found to give a good agreement with experimental data.

• Macromolecular Research
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• v.16 no.4
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• pp.320-328
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• 2008

We established a thermodynamic framework of group contribution method based on modified double lattice (MDL) model. The proposed model included the long-range interaction contribution caused by the Coulomb electrostatic forces, the middle-range interaction contribution from the indirect effects of the charge interactions and the short-range interaction from modified double lattice model. The group contribution method explained the combinatorial energy contribution responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, the polar force, and the specific energy contribution from hydrogen bonding. We showed the solvent activities of various polymer solution systems in comparison with theoretical predictions based on experimental data. The proposed model gave a very good agreement with the experimental data.