MOLECULAR DYNAMICS SIMULATION OF WATER BEHAVIOR AS A FUNCTION OF TEMPERATURES AND MONOMER NUMBERS IN NAFION 117
The proton exchange membrane plays a critical role as an electrolyte for proton transports in the PEMFC. Generally, the membrane, such as Nafion 117, consists of a polytetrafluoro- ethylene (PTFE) backbone and side-chains terminated with a sulfonate group (SO -3). Operating the fuel cell, the membrane preferentially becomes hydrated by absorbing water. Then, the hydrogen atom on the SO –3 part of the side-chain can detach from its own position and hop to the next SO –3 site. The water management is the key to the efficient operation of the fuel cell,since the water content is the one of decisive factors for membranes lifetime and efficient operations of fuel cells as well. In this report, we set up the molecular model for hydrated Nafion 117 and simulate the molecular movements for various temperatures and monomer numbers. Here, we obtain the mean square displacements of water molecules and estimate the self-diffusion coefficients of water in the Nafion 117.
Kyung Su Oh Seungho Park Ohmyoung Kwon Young Ki Choi Joon Sik Lee
Department of Mechanical and System Design Engineering, Hongik University, Seoul, Korea School of Mechanical Engineering,Korea University,Seoul, Korea School of Mechanical Engineering,Chung-Ang University,Seoul, Korea School of Mechanical and Aerospace Engineering,Seoul National University,Seoul, Korea
国际会议
海南三亚
英文
2007-01-10（万方平台首次上网日期，不代表论文的发表时间）