• 제목/요약/키워드: water diffusivity

검색결과 147건 처리시간 0.028초

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

  • 이지현;박치훈
    • 멤브레인
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    • 제27권4호
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    • pp.358-366
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    • 2017
  • 연료전지용 전해질막의 성능에 있어서 가장 중요한 요소는 수소이온이 전해질막 내부에 형성된 수화채널을 따라서 얼마나 빨리 전달될 수 있느냐이다. 여기에는 수화채널의 모폴로지 및 수소이온의 확산도 등이 매우 중요한 요소가 되는데, 이를 규명하기 위하여 다양한 분자동역학 전산모사 연구가 진행되고 있다. 분자동역학 계산에 있어서 각 원자의 움직임 및 상호작용을 미리 변수화 시켜 놓은 force-field는 필수 요소 중 하나로서, 본 연구에서는 이러한 force-field의 종류가 전해질막 전산모사에 미치는 영향을 분석하기 위하여, 다양한 force-field를 이용하여 연료전지용 전해질막의 수소이온 확산도를 계산하였다. 이 과정에서 non-bonding interaction을 결정하는 전하 값이 수화채널 모폴로지 형성에 매우 중요한 역할을 한다는 것이 밝혀졌으며, COMPASS force-field가 가장 정확한 수소이온 확산도 값을 얻음으로써 연료전지용 전해질막의 전산모사에 있어서 가장 적절한 force-field일 것으로 판단된다. 이러한 force-field의 적절한 선정은 최종 분자 구조 뿐만 아니라 수소이온 확산도에도 큰 영향을 주는 것을 알 수 있었으며, 연료전지용 전해질막 전산모사 수행 시에는 이러한 부분을 충분히 감안하여 force-field를 선택하여야 할 것이다.

Effects of Surface Modification with Amino Terminated Polydimethylsiloxane(ATP) on the Corrosion Protection of Epoxy Coating

  • Shon, MinYoung
    • Corrosion Science and Technology
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    • 제8권3호
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    • pp.103-109
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    • 2009
  • An epoxy coating was designed to give a hydrophobic property on its surface by modifying it with three types of Amino Terminated Polydimethylsiloxane (ATP), and then effects of the modification on the structure, surface hydrophobic tendency, water transport behavior and hence corrosion protectiveness of the modified epoxy coating were examined using FT-IR spectroscopy, hydrothermal cyclic test, and impedance test. The surface of epoxy coating was changed from hydrophilic to hydrophobic property due primarily to a phase separation tendency between epoxy and modifier by the modification. The phase separation tendency is more appreciable when modified by ATP with higher molecular weight ATP at higher content. Water transport behavior of the modified epoxy coating decreased more in that with higher hydrophobic surface property. The resistance to localized corrosion of the modified epoxy coated carbon steel was well agreed with its water transport behavior and hydrophobic tendency.

Comparison between Water and N-Tetradecane as Insulation Materials through Modeling and Simulation of Heat Transfer in Packaging Box for Vaccine Shipping

  • Dao, Van-Duong;Jin, Ik-Kyu;Hur, Ho;Choi, Ho-Suk
    • 청정기술
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    • 제22권1호
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    • pp.45-52
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    • 2016
  • This study reports on the modeling and simulation of heat transfer in packaging boxes used for vaccine shipping. Both water and n-tetradecane are used as primary insulation materials inside a multi-slab system. The one-dimensional model, which is a spherical model using a radius equivalent to the rectangular geometry of container, is applied in this study. N-tetradecane with low thermal diffusivity and proper phase transition temperature exhibits higher heat transfer resistance during both heating and cooling processes compared to water. Thus, n-tetradecane is a better candidate as an insulating material for packaging containers for vaccine shipping. Furthermore, the developed method can also become a rapid and economic tool for screening appropriate phase change materials used as insulation materials with suitable properties in logistics applications.

가교된 PDMS 투과증발 막을 이용한 유기 염소계 화합물의 제거 (Removal of Chlorinated Organic Compounds Using Crosslinked PDMS Pervaporation Membrane)

  • 김용운;홍연기;홍원희
    • 청정기술
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    • 제7권3호
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    • pp.195-202
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    • 2001
  • 본 연구에서는 미량의 유기 염소계 화합물이 함유된 수용액에 대해 가교된 PDMS 막을 이용하여 투과증발 실험을 수행하였다. 실험 결과 공급액의 조성에 따라 트리클로로에틸렌의 플럭스는 선형적으로 증가하였으며 물의 플럭스는 약간씩 증가하는 경향을 보였다. 트리클로로에틸렌과 테트라클로로에틸렌의 비교 실험으로 트리클로로에틸렌이 보다 높은 분리 효율을 보임을 알 수 있었다. 조업온도의 증가는 트리클로로에틸렌의 분리효율에 좋은 영향을 미치지 않았으나 공급액의 유속은 플럭스의 큰 증가를 가져왔다. 높은 가교 밀도는 막으로의 용해도와 확산도를 감소시킨다. 가교 밀도에 트리클로로에틸렌의 플럭스와 선택도는 감소하였으며 이는 고분자 사슬의 움직임과 확산도의 감소로 설명이 가능하다.

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Analysis of Time-Dependent Deformation of CFRP Considering the Anisotropy of Moisture Diffusion

  • Arao, Yoshihiko;Koyanagi, Jun;Hatta, Hiroshi;Kawada, Hiroyuki
    • Advanced Composite Materials
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    • 제17권4호
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    • pp.359-372
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    • 2008
  • The moisture absorption behavior of carbon fiber-reinforced plastic (CFRP) and its effect on dimensional stability were examined. Moisture diffusivity in CFRP was determined by measuring a specimen's weight during the moisture absorption test. Three types of CFRP specimens were prepared: a unidirectionally reinforced laminate, a quasi-isotropic laminate and woven fabric. Each CFRP was processed into two geometries - a thin plate for determination of diffusivity and a rod with a square cross-section for the discussion of two-dimensional diffusion behavior. By solving Fick's law expanded to 3 dimensions, the diffusivities in the three orthogonal directions were obtained and analyzed in terms of the anisotropy of CFRP moisture diffusion. Coefficients of moisture expansion (CMEs) were also obtained from specimen deformation caused by moisture absorption. During moisture absorption, the specimen surfaces showed larger deformation near the edges due to the distribution of moisture contents. This deformation was reasonably predicted by the finite element analysis using experimentally determined diffusivities and CMEs. For unidirectional CFRP, the effect of the fiber alignment on CME was analyzed by micromechanical finite element analysis (FEA) and discussed.

PARAMETER ESTIMATION PROBLEM FOR NONHYSTERETIC INFILTRATION IN SOIL

  • CHO, CHUNG-KI;KANG, SUNGKWON;KWON, YONGHOON
    • Journal of the Korean Society for Industrial and Applied Mathematics
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    • 제4권1호
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    • pp.11-22
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    • 2000
  • Nonhysteretic infiltration in nonswelling soil is modelled by the Burgers equation under appropriate physical conditions. For this nonlinear partial differential equation the modal approximation scheme is used for estimating parameters such as soil water diffusivity and hydraulic conductivity. The parameter estimation convergence is proved, and numerical experiments are performed.

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양생 초기 투수 계수 측정에 관한 연구 (A Study on Permeability Measruing Technique for Young Concrete)

  • 한만엽
    • 한국콘크리트학회:학술대회논문집
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    • 한국콘크리트학회 1992년도 봄 학술발표회 논문집
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    • pp.13-18
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    • 1992
  • Moisture movement which is controlled by water potential and permeability of concrete is a very important phenomenon which affects the shrinkage of concrete. Thermocouple psychrometer were used to measure the moisture potentials in concrete. Based on the measured moisture potentials, three method have been proposed to calculate hycraulic conductivity and diffusivity. And also the hystresis of sorption isotherm due to drying and wetting cycle has been crawn.

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Corrosion Protection Performance of Polyester-Melamine Coating with Natural Wood Fiber Using EIS Analysis

  • Shin, PyongHwa;Jo, DuHwan;Shon, MinYoung
    • Corrosion Science and Technology
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    • 제15권2호
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    • pp.69-77
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    • 2016
  • In the present study, polyester-melamine coating systems with natural wood fiber (NWF) were prepared and the effects of NWF on the corrosion protectiveness of the polyester-melamine coating were examined using EIS analysis. From the results, higher average surface roughness was observed with increase of NWF content. Water diffusivity and water uptake into the polyester-melamine coatings with NWF were much higher than that into the pure polyester-melamine coating. The decrease in the impedance modulus |Z| was associated with the localized corrosion on carbon steel, confirming that corrosion protection of the polyester-melamine coatings with NWF well agrees with its water transport behavior.

Effects of Curing Agent on the Corrosion Protection of Diglycidyl Ether Bisphenol-A Based Epoxy Coating

  • Shon, MinYoung;Kwon, HyukSang
    • Corrosion Science and Technology
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    • 제7권6호
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    • pp.344-349
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    • 2008
  • Epoxy coatings were prepared to give a different corrosion protection by reacting it with two different kinds of curing agent, and then effects of the curing agents on the structure, surface hydrophobic tendency, water transport behavior and hence corrosion protection of epoxy coatings were examined using hygrothermal cyclic test, and impedance analysis. In the results of EIS, the corrosion protection of epoxy coating cured by polyamide shows better than epoxy coating cured by polyamide epoxy adduct. It was well agreed with its water transport behavior and hydrophobic tendency.

활성탄 물성에 따른 암모니아성 질소 흡착의 동력학적 연구 (A Kinetic Study on the Ammonia Nitrogen Adsorption by Physical Characteristics of Activated Carbon)

  • 서정범;강준원;이익수
    • 한국물환경학회지
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    • 제24권3호
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    • pp.311-316
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    • 2008
  • This study aimed to obtain equilibrium concentration on adsorption removal of ammonia nitrogen by activated carbon, to express the adsorption characteristics following Freundlich isotherm and also, based on the value obtained, to investigate the relationship between physical characteristics of activated carbon and dynamics of ammonia nitrogen removal by obtaining rate constant and effective pore diffusivity. The results summarized from this study are as follows. It was noted that powdered activated carbon showed better adsorption ability than granular activated carbon. The value of constant (f) of Freundlich isotherm of powered activated carbon was $4.6{\times}10^{-8}$ which is bigger than that of granular activated carbon. The adsorption rate constant on ammonia nitrogen of powered activated carbon with high porosity and low effective diameter was highest as 0.416 hr-1 and the effective pore diffusivity ($D_e$) was lowest as $1.17{\times}10^{-6}cm^2/hr$, and the value of ammonia nitrogen adsorption rate constant of granular activated carbon was $0.149{\sim}0.195hr^{-1}$. It was revealed that, with the same amount of dosage, the adsorptive power of activated carbon with lower effective diameter and bigger porosity was better and its rate constant was also high. With a little adsorbent dosage of 2 g, there was no difference removal ability of ammonia nitrogen as change of adsorption properties.