• Bulletin of the Korean Chemical Society
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• 제25권1호
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• pp.90-96
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• 2004

The conformations of dicyclopropyl, isopropyl cyclopropyl, and diisopropylcarbenes were optimized using density functional theory (B3LYP/6-31G(d)). We showed that the optimized geometries of carbenes with cyclopropyl groups are fully in accord with those expected for bisected W-shaped conformations, in which the effective hyperconjugation of a cyclopropyl group with singlet carbene can occur. The stabilization energies were evaluated at the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G(d) + ZPE level using an isodesmic equation. The relative stability of carbenes is in the order $(c-Pr)_2$C: > (i-Pr)(c-Pr)C: > $(i-Pr)_2$C:, and a cyclopropyl group stabilizes carbene more than an isopropyl group by nearly 9 kcal/mol. Energies for the decomposition of diazo compounds to carbenes increase in the order $(c-Pr)_2$ < (i-Pr)(c-Pr) < $(i-Pr)_2$ by ~9 kcal/mol each. From a singlettriplet energy gap ($E_{ST}$) calculation, the singlet level is lower than the triplet level and the $E_{ST}$ shows a trend similar to the stabilization energy calculations. For comparison, the optimized geometries and stabilization energies for the corresponding carbocations were also studied at the same level of calculation. The greater changes in geometries and the higher stabilization energies for carbocations compared to carbenes can explain the greater hyperconjugation effect.

• Bulletin of the Korean Chemical Society
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• 제25권2호
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• pp.311-313
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• 2004

• 한국의학물리학회:학술대회논문집
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• 한국의학물리학회 2002년도 Proceedings
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• pp.68-73
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• 2002

In standard teletherapy, a treatment plan is generated with the aid of a treatment planning system, but it is common to perform an independent monitor unit verification calculation (MUVC). In exact analogy, we propose and demonstrate that a simple and accurate MUVC in Intensity Modulated Radiotherapy (IMRT) is possible. We introduce a concept of Modified Clarkson Integration (MCI). In MCI, we exploit the rotational symmetry of scattering to simplify the dose calculation. For dose calculation along a central axis (CAX), we first replace the incident IMRT fluence by an azimuthally averaged fluence. Second, the Clarkson Integration is carried over annular sectors instead of over pie sectors. We wrote a computer code, implementing the MCI technique, in order to perform a MUVC for IMRT purposes. We applied the code to IMRT plans generated by CORVUS. The input to the code consists of CORVUS plan data (e.g., DMLC files, jaw settings, MU for each IMRT field, depth to isocenter for each IMRT field), and the output is dose contribution by individual IMRT field to the isocenter. The code uses measured beam data for Sc, Sp, TPR, (D/Mu)$\_$ref/ and includes effects from MLC transmission, and radiation field offset. On a 266 MHZ desktop computer, the code takes less than 15 sec to calculate a dose. The doses calculated with MCI algorithm agreed within +/- 3% with the doses calculated by CORVUS, which uses a 1cm x 1cm pencil beam in dose calculation. In the present version of MCI, skin contour variations and inhomogeneities were neglected.

• Nuclear Engineering and Technology
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• 제51권6호
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• pp.1479-1486
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• 2019

The purpose of the present study is to develop the 3D static and noise simulator based on Galerkin Finite Element Method (GFEM) using the unstructured hexahedral elements. The 3D, 2G neutron diffusion and noise equations are discretized using the unstructured hexahedral by considering the linear approximation of the shape function in each element. The validation of the static calculation is performed via comparison between calculated results and reported data for the VVER-1000 benchmark problem. A sensitivity analysis of the calculation to the element type (unstructured hexahedral or tetrahedron elements) is done. Finally, the neutron noise calculation is performed for the neutron noise source of type of variable strength using the Green function technique. It is shown that the error reduction in the static calculation is considerable when the unstructured tetrahedron elements are replaced with the hexahedral ones. Since the neutron flux distribution and neutron multiplication factor are appeared in the neutron noise equation, the more accurate calculation of these parameters leads to obtaining the neutron noise distribution with high accuracy. The investigation of the changes of the neutron noise distribution in axial direction of the reactor core shows that the 3D neutron noise analysis is required instead of 2D.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1994년도 하계학술대회 논문집 A
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• pp.153-155
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• 1994

Electric machines such as motors which have moving parts are desgined for producing mechanical force or torque. The accurate calculation of electromagnetic force and torque is important in the design these machines, Electromagnetic force calculation method using the results of Finite Element Method(FEM) has been presented variously in 2-D problems. Typically the Maxwell's Stress Tensor method and the method of virtual work are used. In the problems including current source, magnetic vector potentials(MVP) have mostly been used as an unknown variables for field analysis by numerical method; e, g. FEM. This paper, thus, introduces both methods using MVP in 3-D case. To verify the usefulness of presented methods, a solenoid model is chosen and analyzed by 3-D and axisymmetrical FEM. In each case, the calculated force are tabulated for several mesh schemes.

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.

• 대한화학회지
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• 제41권3호
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• pp.123-129
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• 1997

1,3-CHD의 비평면 고리반전 진동운동에 미치는 환산질량 효과를 고찰하기 위하여 원자간의 결합 벡터 모델을 이용한 컴퓨터 프로그램을 작성하였고, 이로부터 큰 진폭으로 운동하는 고리반전 진동운동에 대한 운동에너지 팽창함수를 계산하였다. 1,3-CHD의 운동에너지 팽창함수의 계산에 필요한 구조 파라미터들은 순이론적 HF/6-31G** 방법에 의하여 결정하였으며, 이 화합물의 비평면 고리반전 진동운동에 대한 위치에너지 함수는 운동에너지 팽창함수와 이전에 보고된 저주파 라만 데이터를 이용하여 결정하였다. 그 결과 1,3-CHD의 비평면 진동좌표에 대한 운동에너지 팽창함수를 고려하여 진동 Hamiltonian을 계산하였을 때 1,3-CHD의 고리반전 진동운동에 대한 보다 신빙성 있는 비평면 위치에너지 함수를 결정할 수 있었다.

• 정보처리학회논문지:소프트웨어 및 데이터공학
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• 제5권8호
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• pp.385-392
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• 2016

현대 사회에서 상업적 성공을 위해서는 상권 분석이 필요하며, 상권 분석의 요소 중에서 핵심적인 부분은 통행량이다. 통행량을 측정하기 위해서 사람이 직접 측정하는 방법이 많이 사용되고 있으나 높은 인건비와 측정 실수를 유발할 가능성이 높다. 본 논문에서는 웹캠을 통해 촬영한 이미지를 이용하여 보행자의 통행량을 측정할 수 있는 알고리즘을 제안한다. 제안하는 알고리즘은 사람 영역 탐지와 움직임 추적으로 구성되어 있다. 사람 영역 탐지에서는 움직임 영역을 추출하고 HoG 특징과 Adaboost 분류기를 이용하여 사람 영역을 탐지한다. 움직임 추적에는 멀티 레벨 매칭과 거짓 양성 제거를 이용하여 추적 및 통행량을 측정한다. 멀티 레벨 매칭은 HoG 영역에 대해 유사도 계수를 구하여 판별하는 과정, 칼만 필터를 이용하여 추정한 위치의 이미지 유사도를 계산 과정, 사람 영역 탐지에서 추출한 움직임 영역을 이용해 유사도를 계산하는 3단계 과정으로 구성되어 있다. 거짓 양성 제거는 사람 영역 탐지에서 잘못된 탐지 영역을 제거한다. 제안한 알고리즘의 성능을 분석하기 위하여 기존의 사람 영역 탐지 및 추적하는 방법과 비교 실험을 수행하였다. 그 결과 제안하는 방법은 사람 통행량 측정에서 83.6% 정확도를 보였으며, 기존 알고리즘에 비하여 11% 높은 성능을 달성하였다.

• 대한방사성의약품학회지
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• 제3권1호
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• pp.18-24
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• 2017

Patient-specific image-based internal dosimetry involves using the patient's individual anatomy and spatial distribution of radioactivity over time to obtain an absorbed dose calculation. Individual absorbed dose was calculated by accumulated activity multiply S-value of each organs. The aim of this study was to calculate the S-values using Monte Carlo simulation in monkey and mouse and evaluation of absorbed dose in each organ. Self-irradiation S-value of monkey heart self-irradiation was 3.15E-03 mGy-g/MBq-s, lung self-irradiation was 8.94E-04 mGy-g/MBq-s and liver self-irradiation S-value was 2.23E-03 mGy-g/MBq-s. Mouse heart self-irradiation S-value was 1.95E-01 mGy-g/MBq-s, lung was 9.59E-02 mGy-g/MBq-s, and liver was 1.40E-03 mGy-g/MBq-s. The results of this study show that the calculation protocol of image based individual absorbed dose of each organ using Monte Carlo simulation. Therefore, this study may be applied to calculate human specific absorbed dose.

• 대한화학회지
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• 제23권3호
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• pp.125-131
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• 1979

한 쌍의 slater type orbitals에 대한 two overlap integrals을 계산하는 방법이 Mulliken등에 의하여 발전되었다. 이 방법으로 two center integrals을 계산하기 위해서는 한쌍의 Slater type orbital,에 대한 극좌표들 타원좌표로 변환해야한다. 두 점에 위치한 Slater type orbital을 공통좌표상에 전개시키는 새로운 방법 즉 spherical harmonics의 전개방법이 two center overlap integrals, 을 계산하는데 응용되었다. 이 새로운 방법에서는 Slater type orbitals, 을 기준점에 대해 전개시키는 것이 필요하다. 본 연구에서는 two center overlap integral을 계산하기 위한 spherical harmonics 전개방법을 $|3s{\g}$, $|5s{\g}$및 $|5s{\g}$에 까지 확장시켰다. 이들 원자궤도함수의 전개식을 사용하여 two center overlap integrals의 기본식을 유도하였으며, 이 기본식을 사용하여 가상적인 NO 분자에 대한 two cunter overlap integrals의 계산값이 이미 보고된 값과 일치하였다.