• 제목/요약/키워드: Density function theory

검색결과 196건 처리시간 0.022초

Effects of the Initial Conditions on Cosmological N-body Simulations

  • L'Huillier, Benjamin;Park, Changbom;Kim, Juhan
    • 천문학회보
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    • 제38권2호
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    • pp.57.2-57.2
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    • 2013
  • Cosmology is entering an era of percent precision with large surveys, demanding accurate simulations. In this paper, we aim to study the effects of initial conditions on the results of cosmological simulations, which will help us to make percent-level accuracy simulations. For this purpose, we use a series of cosmological N-body simulations with varying initial conditions. We test the influence of the initial conditions, namely the pre-initial configuration (preIC), the order of the perturbation theory, and the initial redshift, on the statistics associated with the large scale structures of the universe such as the halo mass function, the density power spectrum, and the maximal extent of the large scale structures. We find that glass or grid pre-initial conditions give similar results. However, the order of the Lagrangian perturbation theory used to generate the initial conditions and the starting epoch of the simulations play a crucial role, especially at high redshift (z ~ 2-4). The initial conditions have to be chosen with care, taking into account the specificity of the simulation.

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용액중에서의 화학반응에 관한 동역학적 이론 (Kinetic Theory for Chemical Reactions in Liquids)

  • 신국조
    • 대한화학회지
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    • 제25권5호
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    • pp.291-299
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    • 1981
  • 용액중에서 화학반응을 설명하기 위하여 한개의 대표적인 입자의 반복적 충돌현상까지 고려한 동역학적인 이론을 경구모델을 사용하여 연구하였다. 반응성을 지닌 대표적인 입자의 상공간 밀도의 시간상관함수가 만족시키는 동역학방정식을 유도하였고 이로부터 비활성 용매 S중에서 일어나는 A + B ${\rightleftharpoons$ C + D 형태의 가역반응에 관계되는 반응속도 계수의 인자를 투영연산자방법으로 구하였다.

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Effect of 11-Mercaptoundecylphosphoric-acid Layer Formation on Gold Surfaces Interacting with Titanium Dioxide Surfaces

  • Park, Jin-Won
    • Bulletin of the Korean Chemical Society
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    • 제31권10호
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    • pp.2861-2866
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    • 2010
  • We studied effects of the 11-Mercaptoundecylphosphoric-acid layer formation on gold surfaces that have the interactions with the titanium dioxide surface for design of gold- titanium dioxide distribution. The atomic force microscope (AFM) was used to measure forces between the surfaces as a function of the salt concentration and pH value. The forces were analyzed with the DLVO (Derjaguin-Landau-Verwey-Overbeek) theory, to evaluate the potential and charge density of the surfaces quantitatively for each salt concentration and each pH value. The interpretation for the evaluation was performed with the law of mass action and the ionizable groups on the surface.

스트라입구조형 DH Laser Diode의 Lateral Guiding 해석에 관한 연구 (Study on the Theoretical Analysis of Lateral Guiding in Stripe geometry DH Laser Diode)

  • 김은수;박영규;양인응
    • 대한전자공학회논문지
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    • 제17권5호
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    • pp.1-7
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    • 1980
  • 본 논문에서는 스트라입구조형 DH Laser Diode에서의 lateral guiding에 대한 이론적 해석이 시도되었다. 해석과정에서 활성층내의 반송자밀도를 스트라입폭함수로 모멜링하고 섭동이론(Perturbation Theory)을 사용하여 새로이 전개된 모드이론으로부터 빔폭변화를 계산하여 Hakki의 이론치 및 Kirkby의 실험치와 비교분석을 하였다.

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Thermoelastic analysis of rotating FGM thick-walled cylindrical pressure vessels under bi-directional thermal loading using disk-form multilayer

  • Fatemeh Ramezani;Mohammad Zamani Nejad
    • Steel and Composite Structures
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    • 제51권2호
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    • pp.139-151
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    • 2024
  • In this research, a semi-analytical solution is presented for computing mechanical displacements and thermal stresses in rotating thick cylindrical pressure vessels made of functionally graded material (FGM). The modulus of elasticity, linear thermal expansion coefficient, and density of the cylinder are assumed to change along the axial direction as a power-law function. It is also assumed that Poisson's ratio and thermal conductivity are constant. This cylinder was subjected to non-uniform internal pressure and thermal loading. Thermal loading varies in two directions. The governing equations are derived by the first-order shear deformation theory (FSDT). Using the multilayer method, a functionally graded (FG) cylinder with variable thickness is divided into n homogenous disks, and n sets of differential equations are obtained. Applying the boundary conditions and continuity conditions between the layers, the solution of this set of equations is obtained. To the best of the researchers' knowledge, in the literature, there is no study carried out bi-directional thermoelastic analysis of clamped-clamped rotating FGM thick-walled cylindrical pressure vessels under variable pressure in the longitudinal direction.

Predicting of tall building response to non-stationary winds using multiple wind speed samples

  • Huang, Guoqing;Chen, Xinzhong;Liao, Haili;Li, Mingshui
    • Wind and Structures
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    • 제17권2호
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    • pp.227-244
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    • 2013
  • Non-stationary extreme winds such as thunderstorm downbursts are responsible for many structural damages. This research presents a time domain approach for estimating along-wind load effects on tall buildings using multiple wind speed time history samples, which are simulated from evolutionary power spectra density (EPSD) functions of non-stationary wind fluctuations using the method developed by the authors' earlier research. The influence of transient wind loads on various responses including time-varying mean, root-mean-square value and peak factor is also studied. Furthermore, a simplified model is proposed to describe the non-stationary wind fluctuation as a uniformly modulated process with a modulation function following the time-varying mean. Finally, the probabilistic extreme response and peak factor are quantified based on the up-crossing theory of non-stationary process. As compared to the time domain response analysis using limited samples of wind record, usually one sample, the analysis using multiple samples presented in this study will provide more statistical information of responses. The time domain simulation also facilitates consideration of nonlinearities of structural and wind load characteristics over previous frequency domain analysis.

Electronic transport properties of linear carbon chains encapsulated inside single-walled carbon nanotubes

  • Tojo, Tomohiro;Kang, Cheon Soo;Hayashi, Takuya;Kim, Yoong Ahm
    • Carbon letters
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    • 제28권
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    • pp.60-65
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    • 2018
  • Linear carbon chains (LCCs) encapsulated inside the hollow cores of carbon nanotubes (CNTs) have been experimentally synthesized and structurally characterized by Raman spectroscopy and transmission electron microscopy. However, in terms of electronic conductivity, their transportation mechanism has not been investigated theoretically or experimentally. In this study, the density of states and quantum conductance spectra were simulated through density functional theory combined with the non-equilibrium Green function method. The encapsulated LCCs inside (5,5), (6,4), and (9,0) single-walled carbon nanotubes (SWCNTs) exhibited a drastic change from metallic to semiconducting or from semiconducting to metallic due to the strong charge transfer between them. On the other hand, the electronic change in the conductance value of LCCs encapsulated inside the (7,4) SWCNT were in good agreement with the superposition of the individual SWCNTs and the isolated LCCs owing to the weak charge transfer.

Electrochemical Studies on Heptamethine Cyanine Dyes

  • Kim, Young-Sung;Shin, Jong-Il;Park, Soo-Youl;Jun, Kun;Son, Young-A
    • 한국염색가공학회지
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    • 제21권5호
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    • pp.35-40
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    • 2009
  • Computational calculations of molecular orbital and electrochemical redox/oxidation potentials are of very importance to determine the compound properties. The energy levels of molecular orbital were calculated by the density function theory (DFT) with exchange correction functional of local density approximation (LSA) based on the Perdew-Wang (PWC) setting and cyclic voltammetry.

몰리브데늄 분말의 치밀화 거동 및 기계적 물성의 이론적 연구 (Theoretical Study on the Consolidation Behavior and Mechanical Property for Molybdenum Powders)

  • 김영무
    • 한국분말재료학회지
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    • 제15권3호
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    • pp.214-220
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    • 2008
  • In this study, consolidation behavior and hardness of commercially available molybdenum powder were investigated. In order to analyze compaction response of the powders, the elastoplastic constitutive equation based on the yield function by Shima and Oyane was applied to predict the compact density under uniaxial pressure from 100MPa to 700MPa. The compacts were sintered at $1400-1600^{\circ}C$ for 20-60 min. The sintered density and grain size of molybdenum were increased with increasing the compacting pressure and processing temperature and time. The constitutive equation, proposed by Kwon and Kim, was applied to simulate the creep densification rate and grain growth of molybdenum powder compacts. The calculated results were compared with experimental data for the powders. The effects of the porosity and grain size on the hardness of the specimens were explained based on the modified plasticity theory of porous material and Hall-Petch type equation.

나노탄소섬유와 나노카바이드섬유를 이용한 복합재의 제조와 활용에 관한 연구 (Preparation and Application of Fiber Composites made of Carbon Nanofibers and Carbide Nanofibers)

  • 임연수;김기덕;이재춘;김명수;김성수
    • 한국세라믹학회지
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    • 제37권6호
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    • pp.569-575
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    • 2000
  • Fabrication of carbon fiber reinforced composites was carried out by hand lay-up method. Carbon nanofibers and SiC nanofibers were used as filler in the composites fabrication. Carbon nanofibers, one of the new carbon materials, have 5∼500 nm in diameter and 5-10 nm in length. SiC nanofibers were modified by silicon monoxide vapor with carbon nanofibers. The composites were carbonized at 1000$^{\circ}C$ in a nitrogen atmosphere, and then densified by molten pitches impregnated in vacuum. Multiple cycles of liquid pitch impregnation and carbonization were carried out to obtain a desired density. The composites were characterized by density, microstructure. The inter-laminar shear strength (ILSS) test was performed for mechanical properties. For the new application, the microwave reflective proeprty of composites was investigated. Dielectric constant and permeability spectrum were measured in 12∼18 GHz frequency ranges. On the basis of the wave propagation theory in a lossy media, the reflection loss from the composite inter-layer was predict as a function of frequency.

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