• Bulletin of the Korean Chemical Society
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• 제25권6호
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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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• 제26권2호
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• pp.93-99
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• 2001

해부학적으로 단순한 수학적인형팬텀의 한계를 극복하기 위한 voxel 머리팬텀을 제작하고 BNCT(Boron Neutron Capture Therapy) 시행 시 선량분포를 계산하였다. 일반목적 몬테칼로 코드인 MCNP4B의 반복구조 알고리즘을 이용하여 voxel 몬테칼로 계산체계를 수립하였고 두 가지 물질로 구성된 예시적 voxel 팬텀과 기하체조합팬텀의 계산값 비교를 통해 계산체계를 검증하였다. 미국 NLM(National Library of Medicine)에서 제공하는 VHP man 인체단층사진에 대한 분할 및 색인작업을 통해 voxel 머리팬텀을 제작하여 AP 및 PA 방향에서 입사하는 넓고 평행한 광자 및 중성자빔에 대한 선량값을 MIRD 팬텀의 계산값과 비교한 결과 중성자빔 AP 방향조사 시 MIRD 팬텀에서는 볼 수 없는 안구로 인한 중성자 감쇠현상을 확인할 수 있었다. 3차원 정밀계산이 필요한 BNCT 시술시 선량분포계산을 위해 뇌 중앙에 직경 5cm의 구형 뇌종양 체적을 정의하고 뇌와 종양의 붕소 함량을 조정하여 10keV 및 40keV 상부입사 중성자에 의한 장기별 흡수선량을 계산한 결과 종양에 $30{\mu}g/g$, 정상세포에 $3{\mu}g/g$의 붕소를 주입한 경우 붕소함량이 없을 때에 비해 2배 가량 큰 선량을 보였다. 본 연구를 통해 voxel몬테칼로기법을 이용한 선량평가체계를 수립하였고 정밀한 선량계산을 필요로 하는 치료방사선분야 선량계산에 실제 인체에 가까운 voxel팬텀의 응용가능성을 제시하였다.

• International Journal of Advanced Culture Technology
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• 제11권2호
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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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• 제28권2호
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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.

• 한국압력기기공학회 논문집
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• 제10권1호
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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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• 제1권1호
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• pp.157-162
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• 2015

대용량 초전도 에너지저장장치(Superconducting Magnetic Energy Storage, SMES)용 초전도 권선을 제작하기 위해서는 높은 자장특성을 가고 있는 2세대 고온초전도 (2nd Generation High-Temperature Superconductor, 2G HTS) 선재를 사용하는 것이 효율적이다. 자기에너지 저장 밀도를 높이기 위해서는 권선에 높은 전류밀도를 인가해야 하는데, 도체의 평면에 수직 방향으로 인가되는 자속밀도가 커지면 임계전류가 작아지는 2세대 HTS 선재의 특성상 토로이드 형태의 권선을 구성하는 것이 일반적이다. 이러한 고온초전도 권선을 설계하기 위해서는 권선 특성의 정확한 해석이 필요한데 이를 위해 유한요소법을 사용한 프로그램을 이용하여 해석이 가능하나 토로이드 형태의 권선은 대칭성의 문제로 3차원 해석을 해야만 하며, 이는 모델링에 많은 어려움과 높은 컴퓨터 사양, 그리고 매우 긴 계산 소요시간이 필요함을 의미한다. 본 논문에서는 이러한 문제점을 해결하기 위해 분석적이고 통계적으로 고온 초전도 코일에서 작용하는 최대 수직자장과 저장된 에너지를 결정하는데 이해하기 쉽고 효율적으로 계산하는 방법을 제시했다. 이 방법은 현저한 시간단축과 효율적인 설계를 할 수 있는 새로운 계산 방법으로 기존의 유한요소법에 의해 소요되는 계산 시간에 비해 1/1000정도로 계산시간 단축을 할 수 있었다.

• Nuclear Engineering and Technology
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• 제53권1호
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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.

• 한국항공우주학회지
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• 제50권9호
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• pp.657-662
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• 2022

본 논문에서는 나로우주센터에서 운용 중인 원격자료수신장비의 G/T에 대한 시뮬레이션 활용 계산 결과와 측정 방법 2개에 대하여 분석하였다. 안테나 이득과 잡음 온도는 ICARA와 Antenna Noise Temperature Calculator를 이용하여 계산하였다. 시스템 G/T는 안테나 이득/잡음돈도와 LNA 이득/잡음온도, 케이블 손실을 반영하여 산출하였다. 첫 번째 G/T 측정 방법은 Y팩터 측정법으로 LNA 입력단에 안테나와 50ohm 터미네이션을 각각 연결했을 때의 신호 레벨 차이값을 LNA 열잡음 온도와 비교하여 G/T를 산출하는 방법이다. 두 번째 방법은 태양과 최저 레벨 지점을 바라보았을 때의 잡음 레벨 값 차이를 비교하여 G/T를 구하는 Solar Calibration 측정법이다. 마지막으로 G/T 계산결과와 두 측정법 비교를 통해 정확성을 검토하고 이로부터 안테나 성능, 운용환경에 따른 최적 측정법을 제시하였다.

• Journal of Radiation Protection and Research
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• 제47권2호
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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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• 제30권4호
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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.