멤브레인 (Membrane Journal)

  • 제30권6호
  • /
  • Pages.433-442
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  • 2020
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  • 1226-0088(pISSN)
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  • 2288-7253(eISSN)
한국막학회 (The Membrane Society of Korea)
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수전해용 이오노머 분자동역학 모델 개발

Development of Molecular Dynamics Model for Water Electrolysis Ionomer

  • 강호성 (경남과학기술대학교(GNTECH) 에너지공학과) ;
  • 박치훈 (경남과학기술대학교(GNTECH) 에너지공학과) ;
  • 이창현 (단국대학교 에너지공학과)
  • Kang, Hoseong (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)) ;
  • Lee, Chang Hyun (Energy Engineering Department, Dankook University)
  • 투고 : 2020.12.07
  • 심사 : 2020.12.10
  • 발행 : 2020.12.31
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⟨ 이전 논문 다음 논문 ⟩

초록

본 연구에서는 수전해용 ionomer의 분자동역학 전산모사 모델 제작을 위하여, 과량의 물 분자가 존재하는 수전해 시스템의 특성을 반영한 ionomer 모델을 제작한 후, 기존 연료전지용 전해질막 전산모사 조건에 맞춰 제작한 ionomer 모델과 비교하였다. 최종적으로 얻어진 모델은 과불소계 ionomer의 중요 특징 중 하나인 명확한 상분리 및 수화채널이 관찰되었으며, 과량의 물 및 높은 운전 온도 조건에서도 물에 녹지 않고 안정된 구조를 나타내었다. 제조된 ionomer 모델에서는 과량의 물분자로 인한 이온 희석 효과로 이온 전달 성능 감소가 나타났으며, 반대로 수소 기체의 투과는 더 증가할 것으로 분석되었다. 따라서 이러한 수전해 시스템의 특성을 반영한 수전해용 ionomer 분자 구조 설계 전략이 필요하고, 분자동역학 전산모사 연구 시에도 이를 감안한 수전해용 ionomer 모델 제작이 필요하다.

In this study, in order to build a molecular dynamics simulation model of ionomer for water electrolysis, an ionomer model that reflects the characteristics of a water electrolysis system in which excess water molecules exist was compared to an ionomer built according to the conventional simulation method of the fuel cells membrane. The final ionomer MD models have a strong phase separation and water channel that is one of the important characteristics of the perfluorinated ionomer, and are stable and water-insoluble under excessive water and high temperature conditions. In the ionomer MD models built in this study, the excess water molecules decrease an ion conductivity due to the dilution of ions, but increase a hydrogen diffusivity. Therefore, it is necessary to design the molecular structure of ionomers for water electrolysis in experimental studies as well as molecular dynamics studies according to the characteristics of the water electrolysis system reported in this study.

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