• Title/Summary/Keyword: Total interaction energy

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Effects of the Magnetic Part of The Breit Term on Bonding: Model Calculations with Small Diatomic Molecules

  • Ryu, Seol;Kyoung K. Baeck;Han, Yeong Gyu;Lee, Yun Seop
    • Bulletin of the Korean Chemical Society
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    • v.22 no.9
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    • pp.969-974
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    • 2001
  • Model calculations for small molecules Li2, F2, LiF and BF have been performed at the Dirac-Fock level of theory using Dirac-Coulomb and Dirac-Coulomb-Magnetic Hamiltonians with various basis sets. In order to understand what may happen when the relativity becomes significant, the value of c, speed of light, is varied from the true value of 137.036 a.u. to 105 (nonrelativistic case) and also to 50 and 20 a.u. (exaggerated relativistic cases). Qualitative trends are discussed with special emphasis on the effect of the magnetic part of the Breit interaction term. The known relativistic effects on bonding such as the bond length contraction or expansion are demonstrated in this model study. Total energy, $\pi-orbital$ splitting, bond length, bond dissociation energy and dipole moment are calculated, and shown to be modified in a uniform direction by the effect of the magnetic term. Inclusion of the magnetic term raises the total energy, increases the bond length, reduces the $\pi-orbital$ splitting, increases the bond dissociation energy, and mitigates the changes in dipole moment caused by the Dirac term.

Study on Fracture Life Under Mutual Interaction of Creep and Fatigue (크리프-피로상호작용하의 파단수명에 관한 연구)

  • Cho, Yong-Ee;Kim, Hei-Song
    • Journal of the Korean Society for Precision Engineering
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    • v.10 no.3
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    • pp.97-106
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    • 1993
  • This is the study on fracture life under the interaction of creep and fatigue. It is difficult to explain the interaction of the creep and fatigue with indication of frequency but the dependency of the time should be considered. The formulation of material varieties causing by interaction of creep and fatigue is required in the accumulative damage method. The strain range partition method requires some of modification corresponding to the changes in temperature and load. All of other method also comprehended with above mentioned problems. Generally, in this field, the variety of stress-strain and suitable parameter is required and connective study between the macro and micro results seems to be insufficient. The linear damage rule is acquiring the support generally but it requires modification in the hgigh temperature instruments. The variety of stress effecting on crack and variety of stress on the metallurgical side are considered to be problems in the future days.

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Studies on the Interaction of High Energy Electron with Various Matters (물질을 투과한 고에너지 전자선의 선량변화)

  • Chu, S.S.;Kim, G.E.;Park, C.Y.
    • Radiation Oncology Journal
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    • v.1 no.1
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    • pp.11-19
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    • 1983
  • Interaction between high energyelectrons and matters had many complex reactions and the high energy electrons lost their energies with collision and scattering, therefore, electrons distribution in matters was shown as various situation by scattering, exciting and ionizing with moleculars. We experimentally studies with 13 MeV Linear Accelerator and thermoluminescence dosimeter using aluminium and Teflon, etc., and measured energy loss of electrons, electron range, electron scattering and dose distribution in matter. We compared the results with theoretical formular, between 4-qw MeV, the energy loss of electrons was decreased by 2 MeV per $1g/cm^2$ but under 1MeV it was rapidly decreased. Electron range in matter reached to $0.5/cm^2$ per 1MeV of incident energy at 6-12MeV. The dose distribution in matter was increased slightly to some depth by total distribution i.e., the combined intensity of primary and secondary radiant and it was rapidly decreased near the maximum range of electrons. Energy loss of electrons and electron range measured by experiment were coincided with theoretical equations of L. Landau and Feather under 5 and 3% errors respectively. The dose distribution of electrons in matter was similar to L.V. Spencer formular, however, we had found that it was quite different in accordance with the field size and that new formular of dose distribution was induced as empirical function contained experimental factors according to field size.

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INFLUENCE OF CAPILLARITY AND ELASTICITY ON MICRO-CONTACTS

  • Zheng, J.;Streator, J.L.
    • Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
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    • 2002.10b
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    • pp.65-66
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    • 2002
  • One aspect of the stiction problem may be explained by the action of capillary forces in conjunction with surface elasticity. In the present work, the interaction between two elastic half-spaces separated by a small liquid bridge is investigated. By minimizing the total free energy stored in the interface (including elastic energy and surface energy), the equilibrium interface geometry is determined analytically in the case where there is no solid-solid contact. A non-dimensional number, $N_c=299\frac{{\gamma}^2_{LA}cos^2{\theta}V_o}{E^{'2}H^5}$ is found to govern the structure stability. When $N_c{\ge}1$, the two surfaces jump into solid-solid contact and, once this occurs, the contact area will continue to expand until the two surfaces are in full contact.

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The Wake Characteristics of Tidal Current Power Turbine (수평축 조류발전 후류 특성 및 발전 효율 분석)

  • Jo, Chulhee;Lee, Kanghee;Lee, Junho
    • 한국신재생에너지학회:학술대회논문집
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    • 2011.05a
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    • pp.163.2-163.2
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    • 2011
  • Due to global warming, the need to secure an alternative resource has become more important nationally. Due to the high tidal range of up to 9.7m on the west coast of Korea, numerous tidal current projects are being planned and constructed. To extract a significant quantity of power, a tidal current farm with a multi-arrangement is necessary in the ocean. The rotor, which initially converts the energy, is a very important component because it affects the efficiency of the entire system, and its performance is determined by various design variables. The power generation is strongly dependent on the size of the rotor and the incoming flow velocity. However, the interactions between devices also contribute significantly to the total power capacity. Therefore, rotor performance considering the interaction problems needs to be investigated for generating maximum power in a specific field. This paper documents the characteristics of wake induced by horizontal axis tidal current power turbine.

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Conceptual understanding of ubiquitous superconductivity

  • Hwang, Jungseek
    • Progress in Superconductivity and Cryogenics
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    • v.22 no.4
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    • pp.6-9
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    • 2020
  • Since the discovery of superconductivity, the unique and mysterious phenomenon has been observed in various metallic material systems. Now days, the superconductivity becomes ubiquitous because almost every metallic material system shows the superconductivity when it is cooled down enough. This ubiquity of the superconductivity is associated with the fermionic nature and itinerancy of electrons in metallic materials. Because fermions are governed by the Pauli's exclusion principle the total energy of fermions is much larger than that of bosons. Therefore, fermionic itinerant electrons are fundamentally instable. Itinerant electrons are able to find "a way" to lead them to their lowest possible energy state through an available bosonization (or pairing) process and Bose-Einstein condensation. Therefore, the lowest possible energy state of itinerant electrons will be a superconducting state, which is "their ultimate destination". This may explain the reason why the superconductivity is ubiquitous.

Potential of Mean Force Calculations for Ion Selectivity in a Cyclic Peptide Nanotube

  • Choi, Kyu-Min;Kwon, Chan-Ho;Kim, Hong-Lae;Hwang, Hyon-Seok
    • Bulletin of the Korean Chemical Society
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    • v.33 no.3
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    • pp.911-916
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    • 2012
  • Ion selectivity in a simple cyclic peptide nanotube, composed of four cyclo[-(D-Ala-Glu-D-Ala-Gln)$_2-$] units, is investigated by calculating the PMF profiles of $Na^+$, $K^+$, and $Cl^-$ ions permeating through the peptide nanotube in water. The final PMF profiles of the ions obtained from the umbrella sampling (US) method show an excellent agreement with those from the thermodynamic integration (TI) method. The PMF profiles of $Na^+$ and $K^+$ display free energy wells while the PMF curve of $Cl^-$ features free energy barriers, indicating the selectivity of the cyclic peptide nanotube to cations. Decomposition of the total mean force into the contribution from each component in the system is also accomplished by using the TI method. The mean force decomposition profiles of $Na^+$ and $K^+$ demonstrate that the dehydration free energy barriers by water molecules near the channel entrance and inside the channel are completely compensated for by attractive electrostatic interactions between the cations and carbonyl oxygens in the nanotube. In the case of $Cl^-$, the dehydration free energy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to the high free energy barriers in the PMF profile. Calculations of the coordination numbers of the ions with oxygen atoms pertaining to either water molecules or carbonyl groups in the peptide nanotube reveal that the stabilization of the cations in the midplane regions of the nanotube arises from the favorable interaction of the cations with the negatively charged carbonyl oxygens.

Electronic and Magnetic Structure Calculations of Cubane-type Mn4 Cluster (Cubane-type Mn4 클러스터의 전자구조 및 자기구조 계산)

  • Park, Key-Taeck
    • Journal of the Korean Magnetics Society
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    • v.22 no.4
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    • pp.121-124
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    • 2012
  • We have studied electronic and magnetic structure of cubane-type Mn4 cluster using OpenMX method based on density functional method. The calculated density of states shows that the octahedron of O atoms split $e_g$ and $t_{2g}$ energy levels like bulk MnO with cubic structure. Total energy with antiferromagnetic spin configuration is lower than those of other spin configurations because of super exchange interaction. Calculated exchange interaction J between Mn atoms with anti-parallel spin is larger than between Mn atoms with parallel spin.

The critical angle of seismic incidence of transmission tower-line system based on wavelet energy method

  • Tian, Li;Dong, Xu;Pan, Haiyang;He, Xiaoyu
    • Earthquakes and Structures
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    • v.17 no.4
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    • pp.387-398
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    • 2019
  • On the basis that ground motions may arrive at a structure from any horizontal direction and that different directions of seismic incidence would result in different structural dynamic responses, this paper focuses on orienting the crucial seismic incidence of transmission tower-line systems based on the wavelet energy method. A typical transmission tower-line system is chosen as the case study, and two finite element (FE) models are established in ABAQUS, with and without consideration of the interaction between the transmission towers and the transmission lines. The mode combination frequency is defined by considering the influence of the higher-order modes of the structure. Subsequently, wavelet transformation is performed to obtain the total effective energy input and the effective energy input rate corresponding to the mode combination frequency to further judge the critical angle of seismic incidence by comparing these two performance indexes under different seismic incidence angles. To validate this approach, finite element history analysis (FEHA) is imposed on both FE models to generate comparative data, and good agreement is found. The results demonstrate that the wavelet energy method can forecast the critical angle of seismic incidence of a transmission tower-line system with adequate accuracy, avoiding time-consuming and cumbersome computer analysis. The proposed approach can be used in future seismic design of transmission tower-line systems.

Numerical investigation of gaseous detonation observed in the elasto-plastic metal tubes (탄소성 금속관 내 가스 폭굉의 수치적 연구)

  • Gwak, Min-cheol;Do, Yeong-dea;Park, Jeong-su;Yoh, Jai-ick
    • 한국연소학회:학술대회논문집
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    • 2012.11a
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    • pp.85-87
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    • 2012
  • We present a numerical investigation on gaseous (ethylene-air mixture) detonation in the elastoplastical metal tubes to understand the wall effects associated with the developing detonation instability. The acoustic disturbances originating from the rapidly expanding tube walls reach the detonating flame surface, thereby causing flame distortions and total energy losses. The compressible Navier-Stokes equations with equation of state for gas and elasto-plastic deformation field equations for inert tubes are solved simultaneously to understand the complex multi-material interaction in the rapidly expanding gas pipe. In order to track governing variables across the material interface, we use the hybrid particle level-set and ghost fluid methods to precisely estimate the interfacial quantities. Features observed from the deforming (thin) tube show substantially different behavior when a detonation propagates in the rigid (thick) tube with no acoustically responding wall conditions.

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