• Title/Summary/Keyword: first-principles method

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Deciding for Other as Christian Bioethics (대리인의 사전의료지시서와 기독교 생명윤리)

  • O, Seung-Hun
    • Korean Journal of Hospice Care
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    • v.7 no.2
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    • pp.26-41
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    • 2007
  • There are three things that are not known to the human being. That is when, where and how one will die. Most people live ignoring death. However, elements of death linger everywhere. The purpose of this treatise is investigates about justification Deciding for Other directions. First, I will investigate about Deciding for Other directions, when patient can not decide own, I will do investigate agent's decision's problem. Second, These four principles provide the common ground for biomedical ethics. Principlism argue that a method using four principles can resolve controversies in bioethics. The method holds that there are four principles-respect for autonomy, nonamleficence, beneficence, justice- that articulate the necessary conditions of common morality for health care and bioethics. Beauchamp and Childress respond by arguing that the two problems are nc the meaning or interpretation but the process of specification. Third, So, Supplement four principles' problem to Levinas concept of the Other theory. Levinas concept of the Other is very resemblant with 'Love your neighbour as yourself." Christians believe that Love is above all and they act accordingly. They base this faith mainly upon the motto of "love your neighbour as yourself." Fourth. difficult part of Levinas concept of the Other is that there is no human to equal infinite sense of responsibility. Can be supplemented about this through cooperation of community. Four principles can be brought to bear on moral choices. And they asserts that each principles has weigh but they do not assign a priority weighting of ranking. All the principles are equal in moral decision making.

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First Principles Computational Study of Surface Reactions Toward Design Concepts of High Functional Electrocatalysts for Oxygen Reduction Reaction in a Fuel Cell System

  • Hwang, Jeemin;Noh, Seunghyo;Kang, Joonhee;Han, Byungchan
    • Journal of the Korean institute of surface engineering
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    • v.50 no.1
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    • pp.1-9
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    • 2017
  • Design of novel materials in renewable energy systems plays a key role in powering transportation vehicles and portable electronics. This review introduces the research work of first principles-based computational design for the materials over the last decade to accomplish the goal with less financial and temporal cost beyond the conventional approach, especially, focusing on electrocatalyst toward a proton exchange membrane fuel cell (PEMFC). It is proposed that the new method combined with experimental validation, can provide fundamental descriptors and mechanical understanding for optimal efficiency control of a whole system. Advancing these methods can even realize a computational platform of the materials genome, which can substantially reduce the time period from discovery to commercialization into markets of new materials.

ON TECHNICAL POSSIBILITY AND PRACTICAL EXPERIENCE OF ULTRASONIC SCALE PREVENTING DEVICES USE ON BOILERS AND HEAT-EXCHANGERS IN RUSSIA

  • Semenov, A.G.
    • Proceedings of the Acoustical Society of Korea Conference
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    • 1994.06a
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    • pp.728-733
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    • 1994
  • Scientific foundation for ultrasonic scale preventing devices construction was given in 40S-50S of this century but their production in former USSR was organized later in 70th. Several different principles of scale preventing is overviewed together with physical principles of ultrasonic method. Practical experience received in USSR in 80S is discussed. Technical decisions and inventions used for construction of the first device UZU-1 produced in Cheboksary plant are enumerated and principles of UZU-2 device are briefly sketched.

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A Study on the Atomic and Electronic Structures of DNA-nucleobases-adsorbed Graphene Through First-principles LCAO Method (제일원리 LCAO 방법을 이용한 DNA Nucleobase 흡착된 그라핀의 원자 및 전자구조 연구)

  • Lee, Eun-Cheol
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.24 no.6
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    • pp.510-514
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    • 2011
  • Based on first-principles LCAO method, we study the electronic and atomic structures of DNA nucleobases adenine (A), thymine (T), guanine (G), and cytosine (C) adsorbed on graphene surfaces. The ${\pi}-{\pi}$ stacking interactions between graphene and nucleobases lead to the bilayer geometries similar to the Bernal stacked graphite. Through the density of states and charge density analyses, it is found that nucleobases are physisorbed on graphene by dispersive interactions with negligible charge exchange. Our calculations reproduce the atomic structures obtained in previous plane wave calculations accurately with much less computation, and well describe the delocalized ${\pi}-{\pi}$ interactions in graphene-nucleobases system, indicating that the LCAO method is very efficient for investigating graphene-bio systems.

Band engineering of bilayer graphene by metal atoms: First-principles calculations

  • Oh, D.H.;Shin, B.G.;Ahn, J.R.
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.08a
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    • pp.267-267
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    • 2010
  • The continuous change in the electronic band structure of metal-adsorbed bilayer graphene was calculated as a function of metal coverage using first-principles calculations. Instead of modifying the unit cell size as a function of metal coverage, the distance between the metal atoms and bilayer graphene in the same $2{\times}2$ unit unit cell was controlled to change the total charges transferred from the metal atoms to bilayer graphene. The validity of the theoretical method was confirmed by reproducing the continuous change in the electronic band structure of K-adsorbed epitaxial bilayer graphene, as shown by Ohta et al. [Science 313, 951 (2006)]. In addition, the changes in the electronic band structures of undoped, n-type, and p-type bilayer graphene were studied schematically as a function of metal coverage using the theoretical method.

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The Half-metallic Properties of (001) and (110) Surfaces of CsSe from the First-principles

  • Bialek, Beata;Lee, Jae Il
    • Journal of Magnetics
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    • v.21 no.1
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    • pp.1-5
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    • 2016
  • We investigated the half-metallicity and magnetism at the (001) and (110) surfaces of CsSe in cesium chloride and zinc-blende structures by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. From the calculated local density of states, we found that all the surfaces preserve the half-metallicity of the bulk structures. The surfaces with a greater polarity have stronger ferromagnetic properties when terminated with Se atoms; the non-polar surfaces do not change their electronic or magnetic properties considerably as compared with the bulk structures.

The First-principles Calculations on the Half-metallic Properties of (001) and (110) Surfaces of Zinc-blende YC

  • Bialek, Beata;Lee, Jae Il
    • Journal of Magnetics
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    • v.20 no.1
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    • pp.1-7
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    • 2015
  • We investigated the half-metallicity and magnetism at the (001) and (110) surfaces of YC in zinc-blende structure by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. From the calculated local density of states, we found that neither (001) nor (110) surface preserves the half-metallicity. While the magnetic moment of Y atom in the YC bulk is $0.116{\mu}_B$, it is $0.057{\mu}_B$ at the topmost layer of Y-terminated (001) surface. On the contrary, C-terminated (001) YC surface exhibits stronger magnetism than the bulk structure; the calculated magnetic moment on topmost C atom is $1.084{\mu}_B$, while that of C atom in the bulk structure is $0.423{\mu}_B$. The magnetic properties of the non-polar (110) YC surface are slightly enhanced as compared with the bulk structure.

First-principles study of dissociation processes of O2 molecular on the Al (111) surface

  • Sun, Shiyang;Xu, Pingping;Ren, Yuan;Tan, Xin;Li, Geyang
    • Current Applied Physics
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    • v.18 no.12
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    • pp.1528-1533
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    • 2018
  • The trajectories of adsorption and dissociation process of $O_2$ on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of $O_2$ molecule at different initial positions. When vertically approaches to the Al surface, the $O_2$ molecule tends to rotate, and the activation energy is 0.66eV. If $O_2$ molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the $O_2$ molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.

Expert Evaluation Method for the Suitability of Universal Design (유니버설 디자인의 적합성에 관한 전문가 평가 방법)

  • Jung, Kwang-Tae
    • Journal of the Ergonomics Society of Korea
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    • v.26 no.4
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    • pp.57-64
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    • 2007
  • In the world, the old population is growing fast and many countries went into an advanced age society. Therefore the development of everyday products, electric appliances, and welfare services considering old people is more important than ever. In particular, the complexity of products can cause many problems for old people. Universal design is an approach to create environments and products that recognizes the diversity of users, regardless of their ability or age. Universality evaluation for a product is very important to verify old people's accessibility and usability for the product. Universality means how good a product was designed in view of universal design principles. In this study, UNIX, a method to evaluate the universality of a product was developed. UNIX was based on seven universal design principles; equitable use, flexibility in use, simple and intuitive, perceptible information, tolerance for error, low physical effort, size and space for approach and use. UNIX is a kind of expert evaluation and very simple method. The method is consisted of two steps. In the first step, relative weights for seven principles and subjective ratings on design suitability for each principle are obtained. In the second step, universality index (UNIX) of each product is obtained by weighted average multiplying relative weights and rating scores. As a case study, this method was applied for mouse designs. In conclusion, this method could be effectively applied to evaluate the universality of a product.