• Corrosion Science and Technology
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• v.21 no.1
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• pp.21-31
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• 2022

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

• Nuclear Engineering and Technology
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• v.56 no.3
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• pp.772-784
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• 2024

The hexagonal nodal code RENUS has been enhanced to handle irregularly deformed hexagonal assemblies. The underlying RENUS methods involving triangle-based polynomial expansion nodal (T-PEN) and corner point balance (CPB) were extended in a way to use line and surface integrals of polynomials in a deformed hexagonal geometry. The nodal calculation is accelerated by the coarse mesh finite difference (CMFD) formulation extended to unstructured geometry. The accuracy of the unstructured nodal solution was evaluated for a group of 2D SFR core problems in which the assembly corner points are arbitrarily displaced. The RENUS results for the change in nuclear characteristics resulting from fuel deformation were compared with those of the reference McCARD Monte Carlo code. It turned out that the two solutions agree within 18 pcm in reactivity change and 0.46% in assembly power distribution change. These results demonstrate that the proposed unstructured nodal method can accurately model heterogeneous thermal expansion in hexagonal fueled cores.

• Communications for Statistical Applications and Methods
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• v.15 no.4
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• pp.563-585
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• 2008

This paper presents how to improve the efficiency and accuracy in the pricing and sensitivity evaluation for derivatives, since the need for the evaluation of complicated derivatives is increased. The Monte Carlo(MC) simulation using the quasi random number instead of pseudo random number can improve the elapsed time and accuracy for the valuation of European-type derivatives. However, the quasi MC simulation method has its limit for applying it in the multi-dimensional case such as American-type and path-dependent options due to the increased correlation between dimensions as the dimension of random numbers is increased. In order to complement this problem, we develop a modified method in which correlation values are controlled to be below a pre-specified value. Thus, this method is applicable for the pricing of either derivatives ill which underlying assets or risk factors are several or derivatives having path-dependent or early redemption property. Furthermore, we illustrate that it is important to take an appropriate grid interval for the use of finite difference method(FDM) by applying the FDM to one example of non-symmetrical butterfly spreads.

• Progress in Medical Physics
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• v.30 no.1
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• pp.1-6
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• 2019

Purpose: This study conducts a comparative evaluation of the skin dose in CyberKnife (CK) and Helical Tomotherapy (HT) to predict the accurate dose of radiation and minimize skin burns in head-and-neck stereotactic body radiotherapy. Materials and Methods: Arbitrarily-defined planning target volume (PTV) close to the skin was drawn on the planning computed tomography acquired from a head-and-neck phantom with 19 optically stimulated luminescent dosimeters (OSLDs) attached to the surface (3 OSLDs were positioned at the skin close to PTV and 16 OSLDs were near sideburns and forehead, away from PTV). The calculation doses were obtained from the MultiPlan 5.1.2 treatment planning system using raytracing (RT), finite size pencil beam (FSPB), and Monte Carlo (MC) algorithms for CK. For HT, the skin dose was estimated via convolution superposition (CS) algorithm from the Tomotherapy planning station 5.0.2.5. The prescribed dose was 8 Gy for 95% coverage of the PTV. Results and Conclusions: The mean differences between calculation and measurement values were $-1.2{\pm}3.1%$, $2.5{\pm}7.9%$, $-2.8{\pm}3.8%$, $-6.6{\pm}8.8%$, and $-1.4{\pm}1.8%$ in CS, RT, RT with contour correction (CC), FSPB, and MC, respectively. FSPB showed a dose error comparable to RT. CS and RT with CC led to a small error as compared to FSPB and RT. Considering OSLDs close to PTV, MC minimized the uncertainty of skin dose as compared to other algorithms.

• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.6
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• pp.37-45
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• 1998

In this paper, we report the first three-dimensional simulation result of the transient enhanced diffusion(TED) of dopants in the ion-implanted silicon by employing our 3D semiconductor process simulator, INPROS system. In order to simulate three-dimensional TED redistribution of dopants in silicon, the dopant distributions after the ion implantation was calculated by Monte Carlo(MC) method, followed by finite element(FE) numerical solver for thermal annealing. Excellent agreement between the simulated 3D profile and the SIMS data has been obtained for ion-implanted arsenic and phosphorus after annealing the boron marker layer at 75$0^{\circ}C$ for 2 hours. Our three-dimensional TED simulation could successfully explain the reverse short channel effect(RSCE) by taking the 3D point defect distribution into account. A coupled TED simulation and device simulation allows reverse short channel effect on threshold to be accurately predicted.

• Bulletin of the Korean Chemical Society
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• v.24 no.11
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• pp.1627-1631
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• 2003

Molecular modeling was performed to comprehend the chiral recognition of ${\alpha}$-methoxy-${\alpha}$-trifluoromethylphenylacetic acid (MTPA) enantiomers by cyclomaltoheptaose (${\beta}$-cyclodextrin,${\beta}$-CD) and 6-amino-6-deoxy-cyclomaltoheptaose (am-${\beta}$-CD). Monte Carlo (MC) docking coupled to constant temperature molecular dynamics (MD) simulations was applied to the investigation for the ${\alpha}$-methoxy-${\alpha}$-trifluoromethylphenylacetic acid complexation with two different CDs in terms of the relative distribution of the interaction energies. The calculated results are finely correlated with the experimental observations in chiral recognition thermodynamics. Am-${\beta}$-CD as a host showed the superior enantio-discrimination ability to the native ${\beta}$-CD where the amino group of am-${\beta}$-CD was critically involved in enhancing the ability of chiral discrimination via the Coulombic interaction with MTPA.

• Nuclear Engineering and Technology
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• v.48 no.2
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• pp.339-350
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• 2016

Based on the resonance integral (RI) tables produced by the NJOY program, the conventional subgroup method usually ignores both the resonance elastic scattering and the resonance interference effects. In this paper, on one hand, to correct the resonance elastic scattering effect, RI tables are regenerated by using the Monte Carlo code, OpenMC, which employs the Doppler broadening rejection correction method for the resonance elastic scattering. On the other hand, a fast resonance interference factor method is proposed to efficiently handle the resonance interference effect. Encouraging conclusions have been indicated by the numerical results. (1) For a hot full power pressurized water reactor fuel pin-cell, an error of about +200 percent mille could be introduced by neglecting the resonance elastic scattering effect. By contrast, the approach employed in this paper can eliminate the error. (2) The fast resonance interference factor method possesses higher precision and higher efficiency than the conventional Bondarenko iteration method. Correspondingly, if the fast resonance interference factor method proposed in this paper is employed, the $k_{inf}$ can be improved by ~100 percent mille with a speedup of about 4.56.

• Nuclear Engineering and Technology
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• v.50 no.3
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• pp.340-355
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• 2018

The methods and performance of a fast reactor multigroup cross section (XS) generation code EXUS-F are described that is capable of directly processing Evaluated Nuclear Data File format nuclear data files. RECONR of NJOY is used to generate pointwise XS data, and Doppler broadening is incorporated by the Gauss-Hermite quadrature method. The self-shielding effect is incorporated in the ultrafine group XSs in the resolved and unresolved resonance ranges. Functions to generate scattering transfer matrices and fission spectrum matrices are realized. The extended transport approximation is used in zero-dimensional calculations, whereas the collision probability method and the method of characteristics are used for one-dimensional cylindrical geometry and two-dimensional hexagonal geometry problems, respectively. Verification calculations are performed first for various homogeneous mixtures and cylindrical problems. It is confirmed that the spectrum calculations and the corresponding multigroup XS generations are performed adequately in that the reactivity errors are less than 50 pcm with the McCARD Monte Carlo solutions. The nTRACER core calculations are performed with the EXUS-F-generated 47 group XSs for the two-dimensional Advanced Burner Reactor 1000 benchmark problem. The reactivity error of 160 pcm and the root mean square error of the pin powers of 0.7% indicate that EXUF-F generates properly the broad-group XSs.

• Nuclear Engineering and Technology
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• v.52 no.1
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• pp.14-18
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• 2020

Korea Atomic Energy Research Institute (KAERI) has carried out various neutronics experiments in the commissioning stage of the Jordan Research and Training Reactor (JRTR), and this paper introduces the results of first criticality prediction and experiment for the JRTR. The Monte Carlo Code for Advanced Reactor Design and analysis (McCARD) with the ENDF/B-VII.0 nuclear library was used for prediction calculations in the process of the first criticality approach, which was performed to provide reference for the first criticality experiment. In the experiment, fuel loading was carried out by measuring the inverse multiplication factor (1/M) to predict the number of fuel assemblies at the first criticality, and the first critical was reached on April 25, 2016. Comparing the first criticality prediction and experiment, the calculated and measured CAR (Control Absorber Rod) heights for the first criticality were 575 mm and 570.5 mm, respectively, that is, the difference between the two results was approximately 5 mm. From this result, it was confirmed that JRTR manufacturing and various experiments had successfully progressed as designed.

• Journal of Mechanical Science and Technology
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• v.17 no.8
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• pp.1185-1195
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• 2003

Heat losses from the receivers of a dish-type solar energy collecting system at the Korea Institute of Energy Research (KIER) are numerically investigated. It is assumed that a number of flat square mirrors are arranged on the parabolic dish structure to serve as a reflector. Two different types of receivers, which have conical and dome shapes, are considered for the system, and several modes of heat losses from the receivers are thoroughly studied. Using the Stine and McDonald model convective heat loss from a receiver is estimated. The Net Radiation Method is used to calculate the radiation heat transfer rate by emission from the inside surface of the cavity receiver to the environment. The Monte-Carlo Method is used to predict the radiation heat transfer rate from the reflector to the receiver. Tracing the photons generated, the reflection loss from the receivers can be estimated. The radiative heat flux distribution produced by a multifaceted parabolic concentrator on the focal plane is estimated using the cone optics method. Also, the solar radiation spillage around the aperture is calculated. Based on the results of the analysis, the performances of two different receivers with multifaceted parabolic solar energy collectors are evaluated.