• Journal of the Korean Ceramic Society
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• v.38 no.6
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• pp.545-550
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• 2001

본 연구에서는 분사연소합성(SCS)을 위한 기초단계로서 용액연소합성에 대한 거동을 살펴보고자 알루미나 합성을 모델로 하였으며 이를 위해 전구체에 대한 열분해거동, 그리고 각 온도에서의 평형종 분압 계산 및 합성과정을 조사하였다. 각각의 열중량 분석(TGA) 결과 산화제와 환원제(연료)의 열분해 이력이 서로 다르게 나타났으며, 열역학 응용 프로그램인 ChemSag에 의한 평형종 분압의 계산에서 연소속도를 저하시킬 수 있는 $CO_2$와 수증기 가스 분압이 상당부분 존재하였다. 산화제/환원제 혼합물의 열분석(DTA/TG) 결과 산화제와 환원제의 열분해 거동의 차이, 그리고 매우 작은 시료의 양으로 인해 263$^{\circ}C$에서 발열피크가 매우 작게 나타났다. 열분석 시료에 비해 발열 에너지를 높이기 위해 산화제와 환원제 혼합 전구체를 비이커에서 증기압을 조절하며 가열시켜 본 결과 27$0^{\circ}C$에서 $\alpha$-Al$_2$O$_3$생성물을 얻을 수 있었다. 따라서 분사연소합성 반응을 통해 세라믹 원료를 합성하기 위해서는 연소과정 중 열분해 거동과 평형종의 분압을 고려하여야 한다.

• Nuclear Engineering and Technology
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• v.48 no.3
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• pp.642-649
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• 2016

Important safety parameters such as the fuel temperature coefficient (FTC) and the power coefficient of reactivity (PCR) of the CANada Deuterium Uranium (CANDU-6) reactor have been evaluated using the Monte Carlo method. For accurate analysis of the parameters, the Doppler broadening rejection correction scheme was implemented in the MCNPX code to account for the thermal motion of the heavy uranium-238 nucleus in the neutron-U scattering reactions. In this work, a standard fuel lattice has been modeled and the fuel is depleted using MCNPX. The FTC value is evaluated for several burnup points including the mid-burnup representing a near-equilibrium core. The Doppler effect has been evaluated using several cross-section libraries such as ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1.1, and JENDL-4.0. The PCR value is also evaluated at mid-burnup conditions to characterize the safety features of an equilibrium CANDU-6 reactor. To improve the reliability of the Monte Carlo calculations, we considered a huge number of neutron histories in this work and the standard deviation of the k-infinity values is only 0.5-1 pcm.

• Proceedings of the KSME Conference
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• 2003.11a
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• pp.127-132
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• 2003

A study of high-pressure n-heptane droplet vaporization is conducted with emphasis placed on equilibrium at vapor-liquid interface. General frame of previous rigorous model[1] is retained but tailored for flash equilibrium calculation of vapor-liquid interfacial thermodynamics. The model is based on complete time-dependent conservation equations with a full account of variable properties and vapor-liquid interfacial thermodynamics. The influences of high-pressure phenomena, including ambient gas solubility, thermodynamic non-ideality, and property variation on the droplet evaporation are investigated. The governing equations and associated moving interfacial boundary conditions are solved numerically using a implicit scheme with the preconditioning method and the dual time integration technique. And a parametric study of entire droplet vaporization history as a function of ambient pressure, temperature has been conducted. Some computational results are compared with Sato's experimental data for the validation of calculations. For low ambient temperatures, the droplet lifetime first increases with pressures, then decreases for high pressures. For higher ambient temperatures, the droplet lifetime increase with less amplitude than that of low ambient temperatures, which then decreases with more amplitude than that of low temperatures. The solubility of nitrogen can not be neglected in the high pressure and it becomes higher as the pressure goes up.

• Nuclear Engineering and Technology
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• v.48 no.2
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• pp.318-329
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• 2016

Reducing critical boron concentration in a commercial pressurized water reactor core offers many advantages in view of safety and economics. This paper presents a preliminary investigation of a reduced-boron pressurized water reactor core to achieve a clearly negative moderator temperature coefficient at hot zero power using the newly-proposed "Burnable absorber-Integrated Guide Thimble" (BigT) absorbers. The reference core is based on a commercial OPR1000 equilibrium configuration. The reduced-boron ORP1000 configuration was determined by simply replacing commercial gadolinia-based burnable absorbers with the optimized BigT-loaded design. The equilibrium cores in this study were directly searched via repetitive Monte Carlo depletion calculations until convergence. The results demonstrate that, with the same fuel management scheme as in the reference core, application of the BigT absorbers can effectively reduce the critical boron concentration at the beginning of cycle by about 65 ppm. More crucially, the analyses indicate promising potential of the reduced-boron OPR1000 core with the BigT absorbers, as its moderator temperature coefficient at the beginning of cycle is clearly more negative and all other vital neutronic parameters are within practical safety limits. All simulations were completed using the Monte Carlo Serpent code with the ENDF/B-VII.0 library.

• Bulletin of the Korean Chemical Society
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• v.21 no.10
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• pp.953-954
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• 2000

The equilibrium geometrical structures of silver atom clusters at their electronic ground states have been theo-retically determined by using the nonrelativistic semiempirical INDO/1 method. The clusters investigated are Agn, Agn+, and Agn- (n = 7 , 8, 9). In order to find the most stable structure, i.e., the global minimum in energy hypersurface, geometry optimization and energy calculation processes have been repeatedly performed for all the possible graphical models by changing the bond parameters (resonance integral values). The heptamers are pentagonal bipyramidal-Ag7(D5h), Ag7+ (D5h), Ag7- (D5h); the octamers are pentagonal bipyramidal with one atom capped-Ag8(D2d), Ag8+ (Cs), Ag8- (D2d); the nonamers are pentagonal bipyramidal with two atoms capped -Ag9(C2v), Ag9+ (C2v), Ag9- (C2v). Our structures are in good agreement with those by ab initio calculations ex-cept for the anionic Ag9- cluster. And it is noted that the INDO/1 method can accurately predict the Ag cluster geometries when a proper set of bond parameters is used.

• Bulletin of the Korean Chemical Society
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• v.5 no.4
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• pp.162-167
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• 1984

Equilibrium and dynamical behaviors of an n-alkane poymer (decane) in solution have been investigated by a molecuar dynamics simulation method. The polymer is assumed to be a chain of elements $(CH_2)$ interconnected by bonds having a fixed bond length and bond angle, but esch bond of the polymer is allowed to execute hindered internal rotation. The calculation explicitly considers the molecular naturer of solvent by including the intermolecular interactions between slovent-solvent molecules and chain element-solvent molecule. We present the results of calculations on (1) equilibrium properties (the solvent molecule-chain element pair correlation function, chain element-chain element pair correlation function, the mean square end-to-end distance and the mean square radius of gyration of the polymer) and (2) dynamic properties (four different autocorrelation functions, namely, the autocorrelation functions for the end-to-end distance and the radius of gyration, and the velocity autocorrelation functions for the center of mass and the end point of the chain). We found that the physical properties of the polymer chain depends sensitively on temperature. Comparison of the present work with other authors' results is also presented.

• Nuclear Engineering and Technology
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• v.54 no.2
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• pp.532-545
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• 2022

In-depth convergence analyses for neutronics/thermal-hydraulics (T/H) coupled calculations are performed to investigate the performance of nonlinear methods based on the Fixed-Point Iteration (FPI). A simplified neutronics-T/H coupled system consisting of a single fuel pin is derived to provide a testbed. The xenon equilibrium model is considered to investigate its impact during the nonlinear iteration. A problem set is organized to have a thousand different fuel temperature coefficients (FTC) and moderator temperature coefficients (MTC). The problem set is solved by the Jacobi and Gauss-Seidel (G-S) type FPI. The relaxation scheme and the Anderson acceleration are applied to improve the convergence rate of FPI. The performances of solution schemes are evaluated by comparing the number of iterations and the error reduction behavior. From those numerical investigations, it is demonstrated that the number of FPIs is increased as the feedback is stronger regardless of its sign. In addition, the Jacobi type FPIs generally shows a slower convergence rate than the G-S type FPI. It also turns out that the xenon equilibrium model can cause numerical instability for certain conditions. Lastly, it is figured out that the Anderson acceleration can effectively improve the convergence behaviors of FPI, compared to the conventional relaxation scheme.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.21 no.3
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• pp.397-410
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• 2023

This study examined the efficacy of various chlorinating agents in partitioning light water reactor spent fuel, with the aim of optimizing the chlorination process. Through thermodynamic equilibrium calculations, we assessed the outcomes of employing MgCl₂, NH₄Cl, and Cl₂ as chlorinating agents. A comparison was drawn between using a single agent and a sequential approach involving all three agents (MgCl₂, NH₄Cl, and Cl₂). Following heat treatment, the utilization of MgCl₂ as the sole chlorinating agent resulted in a moderate separation. Specifically, this method yielded a solid separation with 96.9% mass retention, 31.7% radioactivity, and 44.2% decay heat, relative to the initial spent fuel. In contrast, the sequential application of the chlorinating agents following heat treatment led to a final solid separation characterized by 93.1% mass retention, 5.1% radioactivity, and 15.4% decay heat, relative to the original spent fuel. The findings underscore the potential effectiveness of a sequential chlorination strategy for partitioning spent fuel. This approach holds promise as a standalone technique or as a complementary process alongside other partitioning processes such as pyroprocessing. Overall, our findings contribute to the advancement of spent fuel management strategies.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.36 no.11
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• pp.1056-1062
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• 2008

The interaction between thrust plume and satellite base region was investigated by using direct simulate Monte-Carlo calculations. For the accurate simulation of N2 and H2 collisions and rotation-translation transition, a variable soft-sphere model and a recent rotational relaxation model of N2 and H2 were used. For the investigation of the interaction between thrust plume and base region, the number density distribution for each species, translational and rotational temperature distributions, heat flux, and pressure were examined by direct simulation of Monte-Carlo calculations. It was found that most of the surface properties are affected by H2 collisions and a strong non-equilibrium state is observed at the base region. It was demonstrated that an accurate model is needed to simulate H2 collisions and the rotation-translation transition. The results by the present calculation are more accurate than previous direct simulation Monte-Carlo calculations because more accurate rotational relaxation models were used in simulating the inelastic collisions.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.425.1-425.1
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• 2014

Thermal transport in nanomaterials is not only scientifically interesting but also technological important for various future electronic, bio, and energy device applications. Among the various computation approaches to investigate lattice thermal transport phenomena in nanoscale, the atomistic nonequilibrium Green's function approach based on first-principles density functional theory calculations appeared as a promising method given the continued miniaturization of devices and the difficulty of developing classical force constants for novel nanoscale interfaces. Among the nanometerials, carbon atomic chains, namely the cumulene (all-doulble bonds, ${\cdots}C=C=C=C{\cdots}$) and polyyne (alternation of single and triple bonds, ${\cdots}C{\equiv}C-C{\equiv}C{\cdots}$) can be considered as the extream cases of interconnction materials for nanodevices. After the discovery and realization of carbon atomic chains, their electronic transport properties have been widely studied. For the thermal transport properties, however, there have been few literatures for this simple linear chain system. In this work, we first report on the development of a non-equilibrium Green's function theory-based computational tool for atomistic thermal transport calculations of nanojunctions. Using the developed tool, we investigated phonon dispersion and transmission properties of polyethylene (${\cdots}CH2-CH2-CH2-CH2{\cdots}$) and polyene (${\cdots}CH-CH-CH-CH{\cdots}$) structures as well as the cumulene and polyyne. The resulting phonon dispersion from polyethylene and polyene showed agreement with previous results. Compared to the cumulene, the gap was found near the ${\Gamma}$ point of the phonon dispersion of polyyne as the prediction of Peierls distortion, and this feature was reflected in the phonon transmission of polyyne. We also investigated the range of interatomic force interactions with increase in the size of the simulation system to check the convergence criteria. Compared to polyethylene and polyene, polyyne and cumulene showed spatially long-ranged force interactions. This is reflected on the differences in phonon transport caused by the delicate differences in electronic structure.