Membrane Journal (멤브레인)

The Membrane Society of Korea (한국막학회)
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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 (Department of Energy Engineering, Gyeongnam National University of Science and Technology (GNTECH)) ;
  • Park, Chi Hoon (Department of Energy Engineering, Gyeongnam National University of Science and Technology (GNTECH))
  • 이지현 (경남과학기술대학교(GNTECH) 에너지공학과) ;
  • 박치훈 (경남과학기술대학교(GNTECH) 에너지공학과)
  • Received : 2017.08.28
  • Accepted : 2017.08.31
  • Published : 2017.08.31
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Abstract

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.

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.

Keywords

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