• Nuclear Engineering and Technology
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• v.51 no.5
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• pp.1218-1230
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• 2019

A sub-channel solver, named ${\underline{S}}teady$ and ${\underline{T}}ransient$ ${\underline{A}}nalyzer$ for ${\underline{R}}eactor$ ${\underline{T}}hermal$ hydraulics (START), has been developed using the homogenous model for two-phase conditions of light water reactors. The code is developed as a fast and accurate TH-solver for coupled and multi-physics calculations. START has been validated against the NUPEC PWR Sub-channel and Bundle Test (PSBT) database. Tests like single-channel quality and void-fraction for steady state, outlet fluid temperature for steady state, rod-bundle quality and void-fraction for both steady state and transient conditions have been analyzed and compared with experimental values. Results reveal a good accuracy of solution for both steady state and transient scenarios. Axially different values for turbulent mixing coefficient are used based on different grid-spacer types. This provides better results as compared to using a single value of turbulent mixing coefficient. Code-to-code evaluation of PSBT results by the START code compares well with other industrial codes. The START code has been parallelized with the OpenMP algorithm and its numerical performance is evaluated with a large whole PWR core. Scaling study of START shows a good parallel performance.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.407-408
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• 2011

Natural boron consists of two stable isotopes 10B and 11B with natural abundance of 18.8 atom percent of 10B and 81.2 atom percent of 11B. The thermal neutron absorption cross-section for 10B and 11B are 3837 barn and 0.005 barn respectively. 10B enriched specific compounds are used for control rods and as a reactor coolant additives. In this work 2 methods for boron enrichment were analysed: 1) Gas irradiation in static conditions. Dissociation occurs due to multiphoton absorption by specific isotopes in appropriately tuned laser field. IR shifted laser pulses are usually used in combination with increasing the laser intensity also improves selectivity up to some degree. In order to prevent recombination of dissociated molecules BCl3 is mixed with H2S 2) SILARC method. Advantages of this method: a) Gas cooling is helpful to split and shrink boron isotopes absorption bands. In order to achieve better selectivity BCl3 gas has to be substantially rarefied (~0.01%-5%) in mixture with carrier gas. b) Laser intensity is lower than in the first method. Some preliminary calculations of dissociation and recombination with carrier gas molecules energetics for both methods will be demonstrated Boron separation in SILARC method can be represented as multistage process: 1) Mixture of BCl3 with carrier gas is putted in reservoir 2) Gas overcooling due to expansion through Laval nozzle 3) IR multiphoton absorption by gas irradiated by specifically tuned laser field with subsequent gradual gas condensation in outlet chamber It is planned to develop software which includes these stages. This software will rely on the following available software based on quantum molecular dynamics in external quantized field: 1) WavePacket: Each particle is treated semiclassicaly based on Wigner transform method 2) Turbomole: It is based on local density methods like density of functional methods (DFT) and its improvement- coupled clusters approach (CC) to take into account quantum correlation. These models will be used to extract information concerning kinetic coefficients, and their dependence on applied external field. Information on radiative corrections to equation of state induced by laser field which take into account possible phase transition (or crossover?) can be also revealed. This mixed phase equation of state with quantum corrections will be further used in hydrodynamical simulations. Moreover results of these hydrodynamical simulations can be compared with results of CFD calculations. The first reasonable question to ask before starting the CFD simulations is whether turbulent effects are significant or not, and how to model turbulence? The questions of laser beam parameters and outlet chamber geometry which are most optimal to make all gas volume irradiated is also discussed. Relationship between enrichment factor and stagnation pressure and temperature based on experimental data is also reported.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2454-2458
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• 2007

Exploring the basic concepts for the design of CO2-philic molecules is important due to the possibility for “green” chemistry in supercritical CO2 as substitute solvent systems. The Lewis acid-base interactions and C?H…O weak hydrogen bonding were suggested as two key factors for the solubility of CO2-philic molecules. We have performed high level quantum mechanical calculations for the van der Waals complexes of CO2 with trimethylphosphate and trimethylphosphine oxide, which have long been used for metal extractants in supercritical CO2 fluid. Structures and energies were calculated using the MP2/6-31+G(d) and recently developed multilevel methods. These studies indicate that the Lewis acid-base interactions have larger impact on the stability of structure than the C?H…O weak hydrogen bonding. The weak hydrogen bonds in trimethylphosphine oxide have an important role to the large supercritical CO2 solubility when a metal is bound to the oxygen atom of the P=O group. Trimethylphosphate has many Lewis acid-base interaction sites so that it can be dissolved into supercritical CO2 easily even when it has metal ion on the oxygen atom of the P=O group, which is indispensable for a good extractant.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• Journal of Electrochemical Science and Technology
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• v.9 no.4
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• pp.260-275
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• 2018

The corrosion inhibition of cast iron in 1 M HCl by Phenanthroline (Phen) was investigated using potentiodynamic polarization (PDP) curves, electrochemical impedance spectroscopy (EIS), surface analysis and theoretical calculations. It is found that Phen exhibits high inhibition activity towards the corrosive action of HCl and its adsorption obeys the Langmuir adsorption isotherm model. The results showed that inhibition efficiency increases with Phen concentration up to a maximum value of 96% at 1.4 mM, and decreases slightly with the increase in temperature. The free adsorption energy value indicates that Phen adsorbs on cast iron surface in 1 M HCl via a simultaneous physisorption and chemisorption mechanism. Scanning electron microscopy (SEM) micrographs, atomic force microscopy (AFM) and FTIR analysis confirmed the formation of a protective film on cast iron surface, resulting in the improvement of its corrosion resistance in the studied aggressive solution. Quantum chemical calculations at the DFT level were achieved to correlate electronic structure parameters of Phen molecules with their adsorption mode.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.159-159
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• 2013

Atomically thin graphene is the ideal model system for studying nanoscale friction due to its intrinsic two-dimensional anisotropy. Furthermore, modulating its tribological properties could be an important milestone for graphene-based micro and nano-mechanical devices. Here, we report that the tribological properties can be easily altered via simple chemical modifications of the graphene surface. Friction force microscopy measurements show that hydrogenated, fluorinated, and oxidized graphenes exhibit, 2-, 6-, and 7-fold enhanced nanoscale friction on their surfaces, respectively, compared to pristine graphene. The measured nanoscale friction should be associated with the adhesive and elastic properties of the chemically modified graphenes. Density functional theory calculations suggest that, while the adhesive properties of chemically modified graphenes are marginally reduced down to ~30%, the out-of-plane elastic properties are drastically increased up to 800%. Based on these findings, we propose that nanoscale friction on graphene surfaces is characteristically different from that on conventional solid surfaces; stiffer graphene exhibits higher friction, whereas a stiffer three-dimensional solid generally exhibits lower friction. The unusual friction mechanics of graphene is attributed to the intrinsic mechanical anisotropy of graphene, which is inherently stiff in plane, but remarkably flexible out of plane. The out-of-plane flexibility can be modulated up to an order of magnitude by chemical treatmentof the graphene surface. The correlation between the measured nanoscale friction and the calculated out-of-plane flexibility suggests that the frictional energy in graphene is mainly dissipated through the out-of-plane vibrations, or the flexural phonons of graphene.

• Journal of Powder Materials
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• v.23 no.5
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• pp.348-352
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• 2016

Quantum dots (QDs) are capable of controlling the typical emission and absorption wavelengths because of the bandgap widening effect of nanometer-sized particles. These phosphor particles have been used in optical devices, photovoltaic devices, advanced display devices, and several biomedical complexes. In this study, we synthesize ZnSe QDs with controlled surface defects by a heating-up method. The optical properties of the synthesized particles are analyzed using UV-visible and photoluminescence (PL) measurements. Calculations indicate nearly monodisperse particles with a size of about 5.1 nm at $260^{\circ}C$ (full width at half maximum = 27.7 nm). Furthermore, the study results confirm that successful doping is achieved by adding $Eu^{3+}$ preparing the growth phase of the ZnSe:Eu QDs when heating-up method. Further, we investigate the correlation between the surface defects and the luminescent properties of the QDs.

• Nuclear Engineering and Technology
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• v.52 no.4
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• pp.742-754
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• 2020

Zircaloy cladding oxidation is an important phenomenon for both design basis accident and severe accidents, because it results in cladding embrittlement and rapid fuel temperature escalation. For this reason during the last decade, many experts have been conducting experiments to identify the oxidation phenomena that occur under design basis accidents and to develop mathematical analysis models. However, since the study of design extension conditions (DEC) is relatively insufficient, it is essential to develop and validate a physical and mathematical model simulating the oxidation of the cladding material at high temperatures. In this study, the QUENCH-05 and -06 experiments were utilized to develop the best-fitted oxidation model and to validate the SPACE code modified with it under the design extension condition. It is found out that the cladding temperature and oxidation thickness predicted by the Cathcart-Pawel oxidation model at low temperature (T < 1853 K) and Urbanic-Heidrick at high temperature (T > 1853 K) were in excellent agreement with the data of the QUENCH experiments. For 'LOCA without SI' (Safety Injection) accidents, which should be considered in design extension conditions, it has been performed the evaluation of the operator action time to prevent core melting for the APR1400 plant using the modified SPACE. For the 'LBLOCA without SI' and 'SBLOCA without SI' accidents, it has been performed that sensitivity analysis for the operator action time in terms of the number of SIT (Safety Injection Tank), the recovery number of the SIP (Safety Injection Pump), and the break sizes for the SBLOCA. Also, with the extended acceptance criteria, it has been evaluated the available operator action time margin and the power margin. It is confirmed that the power can be enabled to uprate about 12% through best-estimate calculations.

• Nuclear Engineering and Technology
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• v.42 no.5
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• pp.552-561
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• 2010

This study investigates the solubility of neptunium (Np) in the deep natural groundwater of the Korea Atomic Energy Research Institute Underground Research Tunnel (KURT). According to a Pourbaix diagram (pH-$E_h$ diagram) that was calculated using the geochemical modeling program PHREEQC 2.0, the redox potential and the carbonate ion concentration both control the solubility of neptunium. The carbonate effect becomes pronounced when the total carbonate concentration is higher than $1.5\;{\times}\;10^{-2}$ M at $E_h$ = -200 mV and the pH value is 10. Given the assumption that the solubility-limiting stable solid phase is $Np(OH)_4(am)$ under the reducing condition relevant to KURT, the soluble neptunium concentrations were in the range of $1\;{\times}\;10^{-9}$ M to $3\;{\times}\;10^{-9}$ M under natural groundwater conditions. However, the solubility of neptunium, which was calculated with the formation constants of neptunium complexes selected in an OECD-NEA TDB review, strongly deviates from the value measured in natural groundwater. Thus, it is highly recommended that a prediction of neptunium solubility is based on the formation constants of ternary Np(IV) hydroxo-carbonato complexes, even though the presence of those complexes is deficient in terms of the characterization of neptunium species. Based on a comparison of the measurements and calculations of geochemical modeling, the formation constants for the "upper limit" of the Np(IV) hydroxo-carbonato complexes, namely $Np(OH)_y(CO_3)_z^{4-y-2z}$, were appraised as follows: log $K^{\circ}_{122}\;=\;-3.0{\pm}0.5$ for $Np(OH)_2(CO_3)_2^{2-}$, log $K^{\circ}_{131}\;=\;-5.0{\pm}0.5$ for $Np(OH)_3(CO_3)^-$, and log $K^{\circ}_{141}\;=\;-6.0{\pm}0.5$ for $Np(OH)_4(CO_3)^{2-}$.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.16 no.2
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• pp.1563-1570
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• 2015

Conformational change during chain propagation of alanine oligomer was investigated by quantum chemical calculation(QCC) using 2~5mers(${\times}=2{\sim}5$) models. For estimation of the end group effects, two types of end group. "amide type" ($CH_3CONH-and-CONHCH_3$) and "methyl type" ($CH_3CONH-and-CONHCH_3$), were prepared as both ends(N-and-C). Conformers optimized for 5-mer converged to three types of ${\Phi}/{\Psi}$ : ${\alpha}$-helix(g+/g+, or g-/g-), PPII-like(extended helix-like, g+/g-, or g-/g+), and ${\beta}$-extended (t+/t-, or t-/t+), in the order of lower energy, and the energies of left- and right- handed conformers were the same (5-mer. amide type ${\Delta}E=-1.05$, right type ${\Delta}E=-1.62$). Energies of the monomer unit(${\Delta}E$) of ${\alpha}$-helix decreased with increases of monomer.