• Journal of the Korean Vacuum Society
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• v.5 no.3
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• pp.194-198
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• 1996

Detailed expermental studies of theelectronic structure of the valence and conduction bands of the mixed conductor $\beta$-LiAlindicate that a quasi-gap opens at the Fermi level, and the conduction states are highlylocalized, as opposed to the theoretical band structure calculations that predict predominant metallic behavior. Evidence for complex lithium migration effects involving the surface of Lial , induced by particle (electron or ion) bombardment and mechanical treatment , has been obtained as a byproduct of these experiments.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.11 no.4
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• pp.542-548
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• 1999

Instead of testing split air conditioners, an empirically based calculation procedure may be used to estimate the Energy Efficiency Ratio at ARI A test conditions. Typically, the system involving the indoor unit well sold and the given outdoor unit is called the matched system. All other systems involving a given outdoor unit and other indoor units are called the mixed systems. To estimate the EER(A) for the mixed systems, EER(A) for the matched system must be known, Generally, the EER(A) for the matched system is known. This procedure relies on independent measurements and calculations made on an outdoor unit in conjunction with a matched indoor and a mixed indoor coil. A heat pump simulation model was used to quantify the effects of individual system components on the system performance. The procedure is applicable to all air-conditioning units having rated cooling capacities less than 19,000W and charged with refrigerant 22.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.24 no.10 s.181
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• pp.2628-2636
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• 2000

Densification behavior of mixed copper and tool steel powder under cold compaction- was investigated. By mixing the yield functions proposed by Fleck et al. and by Gurson for pure powder in terms o f volume fractions and contact numbers of Cu powder, new mixed yield functions were employed for densification of powder composites under cold compaction. The constitutive equations were implemented into a finite element program (ABAQUS) to compare with experimental data and with calculated results from the model of Kim et al. for densification of mixed powder under cold isostatic pressing and cold die compaction. Finite element calculations by using the yield functions mixed by contact numbers of Cu powder agreed better with experimental data than those by volume fractions of Cu powder.

• Structural Engineering and Mechanics
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• v.17 no.1
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• pp.113-140
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• 2004

A mixed eight-node hexahedral element formulated via the Hu-Washizu principle as well as the field extrapolation technique is presented. The mixed element with only three translational degrees of freedom at each node can provide extremely accurate and reliable performance for popular benchmark problems such as spacial beams, plates, shells as well as general three-dimensional elasticity problems. Numerical calculations also show that when extremely skewed and coarse meshes and nearly incompressible materials are used, the proposed mixed element can still possess excellent behaviour. The mixed formulation starts with introduction of a parallelepiped domain associated with the given general eight-node hexahedral element. Then, the assumed strain field at the nodal level is constructed via the Hu-Washizu variational principle for that associated parallelepiped domain. Finally, the assumed strain field at the nodal level of the given hexahedral element is established by using the field extrapolation technique, and then by using the trilinear shape functions the assumed strain field of the whole element domain is obtained. All matrices involved in establishing the element stiffness matrix can be evaluated analytically and expressed explicitly; however, a 24 by 24 matrix has to be inverted to construct the displacement extrapolation matrix. The proposed hexahedral element satisfies the patch test as long as the element with a shape of parallelepiped.

• Rapid Communication in Photoscience
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• v.5 no.1
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• pp.8-10
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• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

• Journal of the Korean Physical Society
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• v.73 no.11
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• pp.1684-1690
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• 2018

The layered semiconductors $Bi_2O_2Q$ (Q = S, Se) consists of $Bi_2O_2$ layers sandwiched by Q square nets. On the basis of density functional theory calculations, we examined the thermoelectric properties of $Bi_2O_2S$, $Bi_2O_2Se$ as well as hypothetical structure of $Bi_2O_2$($S_{0.5}Se_{0.5}$) consisting of mixed chalcogen nets. The thermoelectric power factor of $Bi_2O_2S_{0.5}Se_{0.5}$ is much greater than those of $Bi_2O_2S$ and $Bi_2O_2Se$, suggesting that introducing mixed chalcogen net in $Bi_2O_2Q$ is a possible way of enhancing the thermoelectric property of $Bi_2O_2Q$.

• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3321-3330
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• 2012

The complexation characteristics of mixed [2 + 2'] calix[4]aryl derivatives (3 and 4) with alkali metal cations were investigated by the mPW1PW91 (hybrid HF-DF) calculation method. The total electronic and Gibbs free energies of the various complexes (cone, partial-cone, 1,2-alternate, and 1,3-alternate) of sodium and potassium cations with 3 and 4 were analyzed and compared. The structures of the endo- or exo-complexes of the alkali metal cation with the host 3 were optimized using the mPW1PW91/6-31G(d) method, followed by mPW1PW91/6-311+G(d) calculations. The structures of the endo- or exo-complexes of the alkali metal cation with the host 4 were optimized using the mPW1PW91/6-31G(d,p) method. The mPW1PW91 calculated relative energies of the various conformations of the free hosts (3 and 4) suggest that the cone conformers of 3 and 4 are the most stable. The mPW1PW91calculations also suggest that the complexation efficiencies of the sodium ion with hosts 3 and 4 are about 24 and 27 kcal/mol better than those of the potassium ion, respectively. These trends are in good agreement with the experimental results. The exo-complexation efficiencies of the sodium ion toward the conformers of hosts 3 and 4 are roughly 14 and 17 kcal/mol better than those for the endo-$Na^+$-complexes of 3 and 4, respectively. The exo-complexation of the cone isomer of 3 with cation could be confirmed by the differences of the diagnostic C=O bands in the free host and its complex's IR spectra.

• Journal of Mechanical Science and Technology
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• v.16 no.3
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• pp.386-394
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• 2002

The present work is aimed at investigating an unusual variation in flow and performance characteristics of a small propeller fan at low flow rates. A performance test of the fan showed dual performance characteristics, i.e., radial type characteristics at low flow rates and axial type at high flow rates. Dual performance characteristics of the fan are numerically investigated using viscous flow calculations. The Finite Volume Method is used to solve the continuity and Navier-Stokes equations in the flow domain around a fan. The performance parameters and the circumferentially averaged velocity components obtained from the calculations are compared with the experimental results. Numerical values of the performance parameters show good agreement with the measured values. The calculation simulates the steep variations of performance parameters at low flow rates and shows the difference in the flow structure between high and low flow rates. At a low flow coefficient of $\Phi$=0.2, the flow enters the fan in an axial direction and is discharged radially outward at its tip, which is much like the flow characteristics of a centrifugal fan. The centrifugal effect at low flow rates makes a significant difference in performance characteristics of the fan. As the inlet flow rate increases, flow around the fan changes into the mixed type at $\Phi$=0.24 and the axial discharge at $\Phi$=0.4.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3614-3617
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• 2011

A density functional theory method with the local basis set was employed to perform slab calculations to study thiolate-induced surface reconstruction structures of butylthiolates (ButS) with c($4{\times}2$) superlattice of the Au(111) surface. The slab calculations indicate that the most stable adsorption structure is the ButS-Au (adatom)-SBut complex form, which is in good agreement with the reported experiments and theoretical results for thiolates with shorter alkyl chains. The cis form of ButS-Au (adatom)-SBut motifs is preferred by 0.11 eV with respect to the trans form, and by 0.15 eV over the mixed cis-trans configurations due to the steric hindrance between adjacent butyl groups. It appears that the motif of Au adatom on the Au(111) surface is favored even for butylthiolate.

• Nuclear Engineering and Technology
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• v.50 no.8
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• pp.1339-1348
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• 2018

The aim of this paper is to determine neutronic performances of the light water reactor (LWR) spent fuel mixed with fertile thorium fuel in a FFHR. Time dependent three dimensional calculations for major technical data, such as blanket energy multiplication, tritium breeding ratio, cumulative fissile fuel enrichment and burnup have been performed by using Monte Carlo Neutron-Particle Transport code MCNP5 1.4, coupled with a novel interface code MCNPAS, which is developed by our research group. A self-sustaining tritium breeding ratio (TBR>1.05) has been kept throughout the calculations. The study has shown that the fissile fuel quality will be improved in the course of the transmutation of the LWR spent in the FFHR. The latter has gained the reusable fuel enrichment level conventional LWRs between one and two years. Furthermore, LWR spent fuel - thorium mixture provides higher burn-up values than in light water reactors.