• Title/Summary/Keyword: MO calculation

Search Result 225, Processing Time 0.023 seconds

Dust Radiative Transfer Model of Spectral Energy Distributions in Clumpy, Galactic Environments

  • Seon, Kwang-il
    • The Bulletin of The Korean Astronomical Society
    • /
    • v.43 no.2
    • /
    • pp.52.2-52.2
    • /
    • 2018
  • The shape of a galaxy's spectral energy distribution ranging from ultraviolet (UV) to infrared (IR) wavelengths provides crucial information about the underlying stellar populations, metal contents, and star-formation history. Therefore, analysis of the SED is the main means through which astronomers study distant galaxies. However, interstellar dust absorbs and scatters UV and optical light, re-emitting the absorbed energy in the mid-IR and Far-IR. I present the updated 3D Monte-Carlo radaitive transfer code MoCafe to compute the radiative transfer of stellar, dust emission through a dusty medium. The code calculates the emission expected from dust not only in pure thermal equilibrium state but also in non-thermal equilibrium state. The stochastic heating of very small dust grains and/or PAHs is calculated by solving the transition probability matrix equation between different vibrational, internal energy states. The calculation of stochastic heating is computationally expensive. A pilot study of radiative transfer models of SEDs in clumpy (turbulent), galactic environments, which has been successfully used to understand the Calzetti attenuation curves in Seon & Draine (2016), is also presented.

  • PDF

Theoretical Studies of the Photochemical Behavior of Styrylquinoxaline

  • Kim, Ja-Hong;Kim, Mi-Joo;Lee, Ki-Taek;Lee, Yoon-Sup;Shim, Sang-Chul
    • Bulletin of the Korean Chemical Society
    • /
    • v.10 no.3
    • /
    • pp.227-230
    • /
    • 1989
  • The lowest excited state of styrylquinoxaline (StQx) has been studied by the SCF-MO-CI P-P-P and MM2 method. Results suggest that the lowest excited state is of a ${\pi},{\pi}^{\ast}(S_1$) nature with the n,${\pi}^{\ast}(S_2)$ state lying slightly above it. On the basis of these calculations the observed electronic spectra are discussed. The calculated absorption spectra are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation suggested that the postulated conformers are different from each other in energy and planarity and are seperated by a barrier of about 4 Kcal/mole.

Heat Transfer on Supersonic Nozzle using Combined Boundary Layer Integral Method (수치해석 통합기법을 이용한 노즐 내열재 표면의 열전달 해석)

  • Bae, Ji-Yeul;Bae, Hyung Mo;Ryu, Jin;Ham, Heecheol;Cho, Hyung Hee
    • Journal of the Computational Structural Engineering Institute of Korea
    • /
    • v.30 no.1
    • /
    • pp.47-53
    • /
    • 2017
  • A boundary layer integral combined with a 1-D isentropic core flow model has been successfully used to determine heat transfer rate on the surface of a supersonic nozzle. However its accuracy is affected by the core flow condition which is used as a boundary condition for the integral calculation. Because flow behavior near a nozzle throat deviates from 1-D isentropic condition due to 2-D flow turning and interaction between core flow and boundary layer, accuracy of heat transfer calculation decreases at a nozzle throat. Therefore, CFD is adopted to deduce improved core flow condition and increase accuracy of boundary layer integral at nozzle throat in this research. Euler model and SST $k-{\omega}$ model is solved by CFD code and used as a boundary condition for boundary layer integral. Developed code is tested in the supersonic nozzle from the previous research and improvement in accuracy is observed, especially at nozzle throat and diverging section of the nozzle. Error between experimental result and calculation result reduced by 16% when a calculation is made based on the SST $k-{\omega}$ model. Method developed in this research is expected to be used in thermal design of the rocket nozzle.

Determination of Reactivities by Molecular Orbital Theory (VI). Sigma MO Treatment on $C_6H_5YCH_2Cl$ (화학반응성의 분자궤도론적 연구 (제 6 보). $C_6H_5YCH_2Cl$ 형 화합물의 시그마분자궤도론적 고찰)

  • Lee, Ikc-Hoon;Lee, Bon-Su;Lee, Jae-Eui
    • Journal of the Korean Chemical Society
    • /
    • v.18 no.2
    • /
    • pp.85-96
    • /
    • 1974
  • Extended H ckel Theory and CNDO/2 MO calculation methods have been applied to $C_6H_5YCH_2Cl$(Y = None, -$CH_2$-, -O-, -S-, -CO-, -$SO_2$-). It has been shown that charge distributions in molecules are mainly controlled by the migration of valence inactive electron, giving the order of ${\sigma}$-acceptor and ${\pi}$-donor effects -O- > -S- > -$CH_2$- > -$SO_2$-. The -CO- group exceptionally acts as ${\sigma}$-donor and ${\pi}$-acceptor. It was also predicted that, $S_N2$ reactivities of C$C_6H_5YCH_2Cl$ would be in the order of -O-${\thickapprox}$-CO- >>-S-${\thickapprox}$None > -$CH_2$-, neglecting solvent effect. From the results of our studies, we conclude that the structural factors influencing 의 $S_N$ reactivities will be: (1) positive charge developments on reaction center carbon atom (2) energy level of ${\sigma}$-antibonding unoccupied MO with respect to C-Cl bond. (3) ${\sigma}$-antibonding strength of C-Cl bond at that level.

  • PDF

Theoretical Study on Antitumor Activity of Palladium(II) and Platinum(II) Complexes with Isoxazole and Its Derivatives (이소옥사졸과 그의 유도체들이 배위된 팔라듐(Ⅱ)과 백금(Ⅱ) 착물의 항암활성에 관한 이론적 연구)

  • Kim, Jung-Sung;Song, Young-Dae
    • Journal of the Korean Chemical Society
    • /
    • v.42 no.4
    • /
    • pp.369-377
    • /
    • 1998
  • The palladium(II) and platinum(II) complexes(where, $([M(L)_2X_2]$, M=Pd(II), Pt(II); L=isoxazole(isox), 3,5-dimethylisoxazole(3,5-diMeisox), 3-methyl, 5-phenylisoxazole(3-Me, 5-Ph-isox), and 4-amino-3,5-dimethylisoxazole (4-ADI); X=Cl, Br) with isoxazole and its derivatives were investigated on antitumor activity by MM2 and EHMO calculation. Because for all the complexes the ${\sigma}MO$ energy level $(E_{{\sigma}(M-X)})$ between $d_x^{2-}_y^2$ orbital of central metal and px orbital of halogen atom is less than ${\sigma}MO$ energy level $(E_{{\sigma}(M-N)})$ between $d_x^{2-}_y^2$ orbital of central metal and px orbital of N atom, without exception. And judging, from the lower $(E_{\'{o}(m-x)})$ value in trans, the bonding strength was found to be weaker in trans isomer than in cis. For the Pd(II) and Pt(II) complexes which have planar ligands, it was shown that for all the complexes dissociation of X-atom in the Pd(II) complexes is easier than that of X-atom in the Pt(II) complexes in both cis- and trans-complexes. Therefore it suggests that the easier dissociation of $X^-$ ion has some relations with antitumor activity, and a linear equation with correlation coefficient of 0.96 was found between ${\Delta}E_{{\sigma}(N-X)}(E_{{\sigma}(M-N)}-E_{{\sigma}(M-X)})$ and inhibitory activity coefficient, logIA.

  • PDF

Assessment of over / under-break of tunnel utilizing BIM and 3D laser scanner (3차원 레이저 스캐너 및 BIM을 활용한 터널 과대.과소 굴착 평가)

  • Park, Jeong-Jun;Shin, Jae-Chou;Hwang, Ju-Hwan;Lee, Kang-Hyun;Seo, Hyung-Joon;Lee, In-Mo
    • Journal of Korean Tunnelling and Underground Space Association
    • /
    • v.14 no.4
    • /
    • pp.437-451
    • /
    • 2012
  • Application of 3D laser scanner to civil engineering is widely studied in various fields such as tunnel, bridge, calculation of earth volume, construction measurement, observation of rock joint, etc. Some studies on utilization of the 3D laser scanner for calculating the over-break and/or under-break of tunnels have also been carried out. However, in the previous research, the scanning data were usually compared with the 2D CAD blueprint results; although the shape of tunnel structure is relatively simple, for precise calculation of the over-break and/or under-break of tunnels, three-dimensional analysis based on BIM is needed. Therefore, in this paper, a new program that calculates the over-break and/or under-break of tunnels using the 3D laser scanner and the BIM is developed; moreover the effective and rapid process of data treatment is proposed. The accuracy of the developed program was verified by applying the new system to a real tunnels construction field.

General Numerical Calculation Method for Paraxial Zoom Loci of Zoom Lenses with Finite Object Distance by Using Gaussian Bracket Method (가우스 괄호법을 이용한 유한 물점을 갖는 줌 렌즈에 대한 일반적인 수치해석적 근축광선 줌 궤적 추적)

  • Lee, Do-Kyung;Yoo, Nam-Jun;Jo, Jae-Heung;Ryu, Jae-Myung;Kang, Geon-Mo;Lee, Hae-Jin
    • Korean Journal of Optics and Photonics
    • /
    • v.20 no.3
    • /
    • pp.156-165
    • /
    • 2009
  • We theoretically derive the set of general paraxial zoom locus equations for all zoom lens systems with finite object distance, including the infinite object distance case, by using the Gaussian bracket method and matrix representation of paraxial ray tracing. We make the zoom locus program by means of a numerical calculation method according to these equations in Visual Basic Language. Consequently, the solutions of this method can be consistently and flexibly used in all types of zoom lens in the step of initial design about zoom loci. Finally, in order to verify the justification and usefulness of this method, we show that two examples, such as $M_{4a}$ and $M_{4h}$ types of 4 groups, and one example, $M_{5n}$ type of 5 groups, which are very complicated zoom lens systems, can be rapidly and diversely traced through various interpolations by using this program.

A Fast Computation Method of Far Field Interactions in CBFM for Electromagnetic Analysis of Large Structures (임의 대형구조 전자기 해석을 위한 CBFM의 빠른 원거리 상호 작용 계산 알고리즘)

  • Park, Chan-Sun;Hong, Ic-Pyo;Kwon, Obum;Kim, Yoon-Jae;Yook, Jong-Gwan
    • The Journal of Korean Institute of Electromagnetic Engineering and Science
    • /
    • v.29 no.9
    • /
    • pp.701-706
    • /
    • 2018
  • The characteristic basis function method, or CFBM, is one of the representative electromagnetic methods widely used today. In this paper, we propose an accelerating algorithm for the far field interaction calculation of CBFM, to efficiently analyze the electromagnetic characteristics of arbitrarily large structures. To effectively analyze the electromagnetic characteristics of a large structure, it is essential to shorten the computation time. In the CBFM analysis method, the complexity can be greatly reduced by using approximations created via the multipole expansion method. The new algorithm proposed in this paper is applied to the computation of radar cross sections of conductor spheres and fighter aircraft, and it is confirmed that calculation time is reduced by 34 % and 74 %, respectively, without loss of accuracy compared with existing CBFM.

Age Estimation Based on Mandibular Premolar and Molar Development: A Pilot Study

  • Roh, Byung-Yoon;Kim, Eui-Joo;Seo, In-Soo;Kim, Hyeong-Geon;Ryu, Hye-Won;Lee, Ju-Heon;Seo, Yo-Seob;Ryu, Ji-Won;Ahn, Jong-Mo
    • Journal of Oral Medicine and Pain
    • /
    • v.46 no.4
    • /
    • pp.125-130
    • /
    • 2021
  • Purpose: The dental age estimation of children is performed using dental maturity. Postmortem missing of the anterior teeth or the distortion of image of the anterior teeth in panoramic radiographs can make it difficult to analyze the development of the anterior teeth. This pilot study was conducted to derive a new age estimation method based only on the developmental stage of mandibular posterior teeth. Methods: This study was conducted using panoramic radiographs of 650 subjects aged 3 to 15 years old. The dental developmental stages of the lower left first premolar, second premolar, first molar and second molar were evaluated according to the Demirjian's criteria. The intra-/inter-observer reliability was evaluated, and multiple linear regression analyses were performed including the developmental stage of each tooth as an independent variable. Results: The intra-/inter-observer reliability was 0.9626 and 0.8877, respectively, and showed very high reproducibility. Multiple linear regression analyses were performed for males and females, and the age calculation table was derived by obtaining the intercept and the coefficient according to the development stage of each tooth. The coefficient of determination (r2) of the age calculation method was 0.9634 for male and 0.9570 for female subjects, and the mean difference between chronological age and estimated dental age was -0.42 and -0.21, respectively. Conclusions: This pilot study evaluated the developmental stages of four lower posterior teeth in the Korean group according to Demirjian's criteria, and derived age estimation method. The accuracy was lower than when more teeth were used, but it will be useful to estimate age of children when the anterior teeth are difficult to accurately analyze.

MO Interpretation for the trans Effect of Square Planar Type Pt(Ⅱ) Complexes (사각평면형 백금(Ⅱ) 착물의 트란스효과에 대한 분자궤도함수론적 해석)

  • Byung-Kak Park;Lee Sang-Hyup;Hwhan-Jin Yeo;Iee-Yeung Cho
    • Journal of the Korean Chemical Society
    • /
    • v.32 no.5
    • /
    • pp.495-500
    • /
    • 1988
  • The trans effect has been interpreted for a series of trans-[PtNH$_3$Cl$_2$2L] (L = H$_2$O, NH$_3$, Cl$^-$, Br$^-$, I$^-$, CH$_3$ and PH$_3$) and PtCl$_4^{-2}$ by means of our modified-EHMO method. The calculation shows that reduced overlap population(ROP) of Pt-N bond trans to L is decreased with a better trans director. That is, the trans effect has been found to be enhanced with a better trans director. Accordingly, it could be interpreted quantum chemically the trans effect for a general trans-PtTL$_2$X complex.

  • PDF