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Molecular Dynamics (MD) Study of Proton Exchange Membranes for Fuel Cells (연료전지용 수소이온 교환막의 분자동역학 연구)

  • Park, Chi Hoon;Nam, Sang Yong;Hong, Young Taik
    • Membrane Journal
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    • v.26 no.5
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    • pp.329-336
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    • 2016
  • Proton exchange membrane (PEM) is one of the key components of membrane-electrode assembly (MEA), which plays important role in fuel cell performance together with catalysts. It is widely accepted that water channel morphology inside PEMs as a proton pathway significantly affects the PEM performance. Molecular dynamics (MD) simulations are a very useful tool to understand molecular and atomic structures of materials, so that many related researches are currently being studied. In this paper, we summarize the current research trend in MD simulations, present which properties can be characterized, and finally introduce the usefulness of MD simulations to the researchers for proton exchange membranes.

A Comparison of Alcohol Secondhand Effects among Korean and U.S. College Students (한국과 미국 대학생의 간접음주피해 비교)

  • Chun, Sung-Soo;Sohn, Ae-Ree;Reid, Easton A.;Inot, Rubelyn;Kim, Mi-Kyung;Percoheles, Grace;Lee, Sang-Sook;Wechsler, Henry
    • Korean Journal of Health Education and Promotion
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    • v.26 no.5
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    • pp.115-127
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    • 2009
  • Objectives: To compare alcohol secondhand effects among US and Korean students. Methods: Nationally representative 4-year colleges of two countries were involved in this cross-national comparison study. Data from the 2001 U.S. College Alcohol Study and the 2003 Korean College Alcohol Study came from 120 colleges in 38 U.S. states and the District of Columbia and 60 colleges in Korea. Randomly selected 4-year college students from the U.S. (10,924) and Korea (2,385) participated in the study using self-reports of alcohol use and perceptions of drinking as assessed by College Alcohol Study questionnaires. Results: Korean students were tend to more likely to have being a victim of sexual assault or date rape, having to take care of drunken students and finding vomit in the hall or bathroom of residence, than US students, while US students were tend to more likely to have being insulted or humiliated, having a serious argument and quarrel, being pushed, hit, or assaulted, having study/sleep interrupted, and experiencing an unwanted sexual advance than Korean students. Conclusion: In general, US students were more likely to suffer interrelationship problems after drinking while Korean students were more likely to have physical and individual drinking related problems.

Effect of Force-field Types on the Proton Diffusivity Calculation in Molecular Dynamics (MD) Simulation (분자동역학 전산모사에서 force-field의 종류가 수소이온 확산도 계산에 미치는 영향)

  • Lee, Ji Hyun;Park, Chi Hoon
    • Membrane Journal
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    • v.27 no.4
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    • pp.358-366
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    • 2017
  • The most important factor in the performances of polymer electrolyte membranes for fuel cells is how fast hydrogen ions can be transported along the water channel formed inside the electrolyte membrane. Since the morphology of the water channel and the diffusivity of the protons are very important factors for the proton transport behavior, various molecular dynamics simulation studies are being carried out to clarify this. The force-field is an important variable parameterizing the movement and interaction of each atom in molecular dynamics simulation. In this study, proton diffusivities of the 3D models of polymer electrolyte membranes were calculated in order to analyze the effects of various types of force-fields on the molecular simulation. It has been found that the charge value determining the non-bonding interaction plays a very important role in the formation of the water channel morphology, and the COMPASS force-field can calculate the accurate proton diffusion behavior. Accordingly, for molecular dynamics simulation of polymer electrolyte membranes, the proper selection of the force-field is very important due to its great effect on the proton diffusion as well as the final molecular structure.

Study on the Lateral Dynamic Crush Strength of a Spacer Grid Assembly for a LWR Nuclear Fuel Assembly (경수로 핵연료집합체 지지격자체의 횡방향 충격강도 연구)

  • Song, Kee-Nam;Lee, Sang-Hoon;Lee, Soo-Bum;Lee, Jae-Jun;Park, Gyung-Jin
    • Transactions of the Korean Society of Mechanical Engineers A
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    • v.34 no.9
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    • pp.1175-1183
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    • 2010
  • A spacer grid assembly is one of the most important structural components in a Light Water Reactor(LWR) nuclear fuel assembly. In the case of the Zircaloy spacer grid assembly, the primary design consideration is to ensure that lateral dynamic crush strength of the spacer grid assembly is sufficient to resist design basis loads and thereby prevent seismic accidents, without a significant increase in the hydraulic head loss for the reactor coolant in the reactor core. In this study, factors affecting the lateral dynamic crush strength of a spacer grid assembly were analyzed by performing lateral dynamic crush tests and finite element analyses. Further, an effective and economical method to enhance the lateral dynamic crush strength of the spacer grid assembly is proposed.

A Molecular Dynamics Study on the Liquid-Glass-Crystalline Transition of Lennard-Jones System (한 Lennard-jones 시스템의 액체-유리-결정 전이에 관한 분자동역학 연구)

  • Chang, Hyeon-Gu;Lee, Jong-Gil;Kim, Sun-Gwang
    • Korean Journal of Materials Research
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    • v.8 no.8
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    • pp.678-684
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    • 1998
  • By means of constant- pressure molecular dynamics simulations, we studied the liquid- glass- crystalline transition of a system composed of Lennard- Jones particles with periodic boundary conditions. Atomic volume and enthalpy were calculated as functions of temperature during heating and cooling processes. The Wendt- Abraham ratio derived from radial distribution function and the angular distribution function characterizing short range order were analyzed to distinguish between liquid, glass and crystalline states. A liquid phase resulting from a slow heating of an initial fee crystal amorphized on fast quench, but it crystallized on slow quench. When slowly heated, the amorphous phase from fast quench crystallized into an fee structure. A system with free surface was shown to melt from the surface inward at a lower temperature than bulk system and to have a strong tendency for crystallization even during a fast quench from a liquid state.

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Shielding Design Optimization of the HANARO Cold Neutron Triple-Axis Spectrometer and Radiation Dose Measurement (냉중성자 삼축분광장치의 차폐능 최적화 설계 및 선량 측정)

  • Ryu, Ji Myung;Hong, Kwang Pyo;Park, J.M. Sungil;Choi, Young Hyeon;Lee, Kye Hong
    • Journal of Radiation Protection and Research
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    • v.39 no.1
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    • pp.21-29
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    • 2014
  • A new cold neutron triple-axis spectrometer (Cold-TAS) was recently constructed at the 30 MWth research reactor, HANARO. The spectrometer, which is composed of neutron optical components and radiation shield, required a redesign of the segmented monochromator shield due to the lack of adequate support of its weight. To shed some weight, lowering the height of the segmented shield was suggested while adding more radiation shield to the top cover of the monochromator chamber. To investigate the radiological effect of such change, we performed MCNPX simulations of a few different configurations of the Cold-TAS monochromator shield and obtained neutron and photon intensities at 5 reference points just outside the shield. Reducing the 35% of the height of the segmented shield and locating lead 10 cm from the bottom of the top cover made of polyethylene was shown to perform just as well as the original configuration as radiation shield excepting gamma flux at two points. Using gamma map by MCNPX, it was checked that is distribution of gamma. Increased flux had direction to the top and it had longer distance from top of segmented shield. However, because of reducing the 35% of the height, height of dissipated gamma was lower than original geometry. Reducing the 35% of the height of the segmented shield and locating lead 10cm from the bottom of the top cover was selected. After changing geometry, radiation dose was measured by TLD for confirming tester's safety at any condition. Neutron(0.21 ${\mu}Svhr^{-1}$) and gamma(3.69 ${\mu}Svhr^{-1}$) radiation dose were satisfied standard(6.25 ${\mu}Svhr^{-1}$).

Current Research Trends on Surface Modification of Pressure-driven Membranes for Fouling Mitigation (압력 구동 기반 분리막의 막 오염 저감을 위한 표면 개질 방법 최신 연구 동향)

  • Jun, Byung-Moon;Lee, Hyung Kae;Kim, Woo Jeong;Park, Jihun;Kim, Jong Hyeok;Kwon, Young-Nam
    • Membrane Journal
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    • v.28 no.1
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    • pp.1-20
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    • 2018
  • Fresh water is an important resource for humans, and pressure-driven membrane technology has been widely known as an energy-efficient method to obtain water resource. However, membrane fouling phenomenon, which is one of the major issue during operation, deteriorates membrane permeability. These fouling is usually affected by interaction between surface of membrane and various foulants, therefore, modification of membrane's surface is one of the methods to improve fouling-resistance. This review focuses on the method to modify surface of pressure-driven membranes such as microfiltration (MF), ultrafiltration (UF), nanofiltration (NF), and reverse osmosis (RO). Specifically, there are two different surface modification methods: (1) adsorption and coating as the physical modification methods, (2) cross-linker, free radical polymerization (FRP), atom transfer radical polymerization (ATRP), plasma/UV-induced polymerization as the chemical modification methods. This review introduces the physico - chemical surface modification methods reported in recent papers and suggests research directions for membrane separation which can increase membrane fouling resistance.