• Bulletin of the Korean Chemical Society
• /
• v.25 no.1
• /
• pp.90-96
• /
• 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
• /
• v.25 no.2
• /
• pp.311-313
• /
• 2004

• Proceedings of the Korean Society of Medical Physics Conference
• /
• 2002.09a
• /
• pp.68-73
• /
• 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
• /
• v.51 no.6
• /
• pp.1479-1486
• /
• 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.

• Proceedings of the KIEE Conference
• /
• 1994.07a
• /
• pp.153-155
• /
• 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
• /
• v.27 no.7
• /
• pp.1048-1052
• /
• 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.

• Journal of the Korean Chemical Society
• /
• v.41 no.3
• /
• pp.123-129
• /
• 1997

In order to consider the reduced mass effects on the out-of-plane ring inversion vibration of 1,3-CHD, the vector-based computer program has been written and the kinetic energy expansion function for the large amplitude ring inversion vibration has been calculated using this program. The structural parameters for the calculations have been determined from the ab initio HF/6-31G** calculation. The potential energy function for the out-of-plane ring inversion vibration of 1,3-CHD has been determined from the kinetic energy expansion function and previously reported low-frequency Raman data. The vibrational Hamiltonian calculation including kinetic energy expansion function made it possible to determine the more reliable out-of-plane potential energy function for the ring inversion of 1,3-CHD.

• KIPS Transactions on Software and Data Engineering
• /
• v.5 no.8
• /
• pp.385-392
• /
• 2016

Market analysis for a business plain is required for the success in the modern world. Most important part in this analysis is pedestrian traffic counting. A traditional way for this is counting it in person. However, it causes high labor costs and mistakes. This paper proposes an automatic algorithm to measure the pedestrian traffic count using images with webcam. The proposed algorithm is composed of two parts: pedestrian area detection and movement tracking. In pedestrian area detection, moving blobs are extracted and pedestrian areas are detected using HoG features and Adaboost algorithm. In movement tracking, multi-level matching and false positive removal are applied to track pedestrian areas and count the pedestrian traffic. Multi-level matching is composed of 3 steps: (1) the similarity calculation between HoG area, (2) the similarity calculation of the estimated position with Kalman filtering, and (3) the similarity calculation of moving blobs in the pedestrian area detection. False positive removal is to remove invalid pedestrian area. To analyze the performance of the proposed algorithm, a comparison is performed with the previous human area detection and tracking algorithm. The proposed algorithm achieves 83.6% accuracy in the pedestrian traffic counting, which is better than the previous algorithm over 11%.

• Journal of Radiopharmaceuticals and Molecular Probes
• /
• v.3 no.1
• /
• pp.18-24
• /
• 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.

• Journal of the Korean Chemical Society
• /
• v.23 no.3
• /
• pp.125-131
• /
• 1979

A method for calculation of two center overlap integrals for a pair of Slater type orbitals was developed by Mulliken et al. In this method the spherical polar coordinates for a pair of Slater type orbitals located at two different points are required to be transformed into a spheroidal coordinate set for calculation of two center overlap integrals. A new method, the expansion method for spherical harmonics, in which Slater type orbitals, located at two different points, are expressed in a common coordinate system has been applied for computation of two center overlap integrals. The new method for computation of two center overlap integrals is required to translate Slater type orbitals centered at two different points into the reference point for computation of two center overlap integrals. This work has been expanded the expansion method for spherical harmonics for computation of two center overlap integrals to $|3s{\g}$, $|5s{\g}$ and $|5s{\g}$. Master formulas for two center overlap integrals are derived for these orbitals, using the general expansion formulas. The numerical values of the two center overlap integrals evaluated for a hypothetical NO molecule are in agreement with those of the previous works.