• Bulletin of the Korean Chemical Society
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• v.25 no.6
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• pp.847-851
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• 2004

The complexation characteristics of tetramethyl (1) and tetraethyl esters (2) of p-tert-butylcalix[4]arene with alkali metal cations have been investigated by ab initio calculation. The structures of endo- or exocomplexation of the hosts in cone conformation with alkali metal ions have been optimized using HF/6-31G method followed by B3LYP/6-31G(d) single point calculation. B3LYP/6-31G(d) calculations suggest that exo-complexation efficiencies of sodium ion to the cavity of lower rim of hosts 1 and 2 are 27.1 and 25.8 kcal/mol better than that of potassium ion, respectively. The exo-complexation efficiencies of potassium ion to the cavity of lower rim of hosts 1 and 2 are 33.3 and 31.5 kcal/mol better than the endo-complexation inside the upper rim (four aromatic rings) as expected from the experimental results. B3LYP/6-31G(d) calculation of the ethyl ester 2 shows 29.5 and 30.8 kcal/mol better exo-complexation efficiency for both sodium and potassium ions than the methyl ester 1.

• Journal of Radiation Protection and Research
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• v.26 no.2
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• pp.93-99
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• 2001

Voxel head phantom for overcoming the limitation of mathematical phantom in depleting anatomical details was constructed and example dose calculation for BNCT was performed. The repeated structure algorithm of the general purpose Monte Carlo code, MCNP4B was applied for yokel Monte Carlo calculation. Simple binary yokel phantom and combinatorial geometry phantom composed of two materials were constructed for validating the voxel Monte Carlo calculation system. The tomographic images of VHP man provided by NLM(National Library of Medicine) were segmented and indexed to construct yokel head phantom. Comparison of doses for broad parallel gamma and neutron beams in AP and PA directions showed decrease of brain dose due to the attenuation of neutron in eye balls in case of yokel head phantom. The spherical tumor volume with diameter, 5cm was defined in the center of brain for BNCT dose calculation in which accurate 3 dimensional dose calculation is essential. As a result of BNCT dose calculation for downward neutron beam of 10keV and 40keV, the tumor dose is about doubled when boron concentration ratio between the tumor to the normal tissue is $30{\mu}g/g$ to $3{\mu}g/g$. This study established the voxel Monte Carlo calculation system and suggested the feasibility of precise dose calculation in therapeutic radiology.

• International Journal of Advanced Culture Technology
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• v.11 no.2
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.235-240
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• 2007

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed.

• Transactions of the Korean Society of Pressure Vessels and Piping
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• v.10 no.1
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• pp.107-112
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• 2014

The Code of Federal Regulations, Title 10, Part 50, Appendix H requires surveillance program for reactor pressure vessel(RPV) that the peak neutron fluence at the end of the design life of the vessel will exceed $1.0E+17n/cm^2$ (E>1.0MeV). 2D/1D Synthesis method based on DORT 3.1 transport calculation code has been widely used to determine fast neutron(E>1.0MeV) fluence exposure to RPV in the beltline region. RAPTOR-M3G(RApid Parallel Transport Of Radiation-Multiple 3D Geometries) performing full 3D transport calculation was developed by Westinghouse and KRIST(Korea Reactor Integrity Surveillance Technology) and applied for the evaluations of In-Vessel and Ex-Vessel neutron dosimetry. The reaction rates from measurement and calculation were compared and the results show good agreements each other.

• KEPCO Journal on Electric Power and Energy
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• v.1 no.1
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• pp.157-162
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• 2015

Large scale superconducting magnetic energy storage (SMES) system requires very high magnetic energy density in its superconducting coils to enhance the energy capacity and efficiency of the system. The recent high temperature superconducting (HTS) conductors, so called 2G conductors, show very good performance under very high magnetic field so that they seem to be perfect materials for the large scale SMES coils. A general shape of the coil system with the 2G HTS conductor has been a tor oid, because the magnetic field applied perpendicularly to the surface of the 2G HTS conductor could be minimized in this shape of coil. However, a toroid coil requires a 3-dimensional computation to acquire the characteristics of its critical current density - magnetic field relations which needs very complicated numerical calculation, very high computer specification, and long calculation time. In this paper, we suggested an analytic and statistical calculation method to acquire the maximum magnetic flux density applied perpendicularly to the surface of the 2G HTS conductor and the stored energy in the toroid coil system. Although the result with this method includes some errors but we could reduce these errors within 5 percent to get a reasonable estimation of the important parameters for design process of the HTS toroid coil system. As a result, the calculation time by the suggested method could be reduced to 0.1 percent of that by the 3-dimensional numerical calculation.

• Nuclear Engineering and Technology
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• v.53 no.1
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• pp.30-43
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• 2021

In the 2D/1D method, a global adjoint CMFD based on the generalized equivalence theory is built to synthesize the 2D radial MOC adjoint and 1D axial NEM adjoint calculation and also to accelerate the iteration convergence of 3D whole-core adjoint transport calculation. Even more important, an advanced yet accurate two-level (TL) CMFD acceleration technique is proposed, in which an equivalent one-group adjoint CMFD is established to accelerate the multi-group adjoint CMFD and then to accelerate the 3D whole-core adjoint transport calculation efficiently. Based on these method, a new code is developed to perform 3D adjoint neutron flux calculation. Then a set of VERA and C5G7 benchmark problems are chosen to verify the capability of the 3D adjoint calculations and the effectiveness of TL CMFD acceleration. The numerical results demonstrate that acceptable accuracy of 2D/1D adjoint calculations and superior acceleration of TL CMFD are achievable.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.50 no.9
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• pp.657-662
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• 2022

In this paper, the calculation using simulation and two measurement methods for G/T of the telemetry are analyzed. Antenna gain and noise temperature are calculated by using ICARA and Antenna Noise Temperature Calculator. System G/T were calculated by using Antenna gain/noise temperature, LNA gain/noise temperature, cable loss. The first G/T measurement method is Y-factor measurement method, which is to calculate G/T by comparing LNA noise temperature and a signal level difference when an antenna and a 50ohm termination are respectively connected to an LNA input terminal Second method is Solar calibration measurement method that is to calculate G/T by comparing noise level difference when looking at the sun and lowest level point. Finally, the accuracy was reviewed by comparing the G/T calculation results with the two measurement methods, and the optimal measurement method according to antenna performance and operating environment was presented.

• Journal of Radiation Protection and Research
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• v.47 no.2
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• pp.99-106
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• 2022

Background: The radionuclide inventory calculation codes such as ORIGEN and FISPACT collapse neutron reaction libraries with energy spectra and generate an effective one-group cross-section. Since the nuclear cross-section data, energy group (g) structure, and other input details used by the two codes are different, there may be differences in each code's activation inventory calculation results. In this study, the calculation results of neutron-induced activation inventory using ORIGEN and FISPACT were compared and analyzed regarding radioactive waste classification and worker exposure during nuclear decommissioning. Materials and Methods: Two neutron spectra were used to obtain the comparison results: Watt fission spectrum and thermalized energy spectrum. The effective one-group cross-sections were generated for each type of energy group structure provided in ORIGEN and FISPACT. Then, the effective one-group cross-sections were analyzed by focusing on ⁵⁹Ni, ⁶³Ni, ⁹⁴Nb, ⁶⁰Co, ¹⁵²Eu, and ¹⁵⁴Eu, which are the main radionuclides of stainless steel, carbon steel, zircalloy, and concrete for decommissioning nuclear power plant (NPP). Results and Discussion: As a result of the analysis, ¹⁵⁴Eu and ⁵⁹Ni may be overestimated or underestimated depending on the code selection by up to 30%, because the cross-section library used for each code is different. When ORIGEN-44g, -49g, and -238g structures are selected, the differences of the calculation results of effective one-group cross-section according to group structure selection were less than 1% for the six nuclides applied in this study, and when FISPACT-69g, -172g, and -315g were applied, the difference was less than 1%, too. Conclusion: ORIGEN and FISPACT codes can be applied to activation calculations with their own built-in energy group structures for decommissioning NPP. Since the differences in calculation results may occur depending on the selection of codes and energy group structures, it is appropriate to properly select the energy group structure according to the accuracy required in the calculation and the characteristics of the problem.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.837-845
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• 2009

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of 1 were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/ 6-31G(d,p). The relative stability of the conformers of 1 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) $\sim$ 1,2-alternate $\sim$ 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate $\sim$ partial-cone > 1,2,3-alternate > 1,3,5alternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the 1 and 2 is the number and strength of the intramolecular hydrogen bonds.