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연료전지 촉매층 내부의 물의 거동 예측에 대한 물 분자모델의 분자동역학적 평가
김영민(Y.M. Kim),야구치 히사오(H. Yaguchi),오시마 노부유키(N. Oshima) 한국전산유체공학회 2014 한국전산유체공학회 학술대회논문집 Vol.2014 No.11
Nanoscopic problems on the cathode catalyst layer in proton exchange membrane fuel cells are highly important to evaluate the performance of the devices. The aim of this work is to suggest a proper potential model for molecular dynamics simulation to deal with this problem. Four potential models TIP3P, TIP4P, TIP5P and NvE model are numerically validated and compared with experimentation. The NvE model shows good agreement with measurement, while it is the time-consuming model. This research is carrying out a complex system which describes the simplified cathode catalyst layer by applying the NvE model.