Proton mobility and thermal conductivities of fuel cell polymer membranes: Molecular dynamics simulation

• Published in: Computational materials science 2017-05, Vol.132, p.55-61
• Main Authors: Zheng, Chenyang, Geng, Fan, Rao, Zhonghao
• Format: Article
• Language: English
• Subjects: Molecular dynamics simulation; Proton exchange membrane; Proton mobility; Thermal conductivity
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.02.022

[Display omitted] •Proton mobility and thermal conductivities were investigated in polymer membranes.•The Aciplex membrane shows better proton mobility than other membranes.•The Aciplex membrane shows the highest thermal conductivity than other membranes.•Both the structure of side chain and temperature have effect on membrane properties. Fuel cell polymer membranes such as the Dow, Nafion and Aciplex membranes as the core of the proton exchange membrane fuel cell (PEMFC) play an important role in maintaining high intrinsic proton conductivity. For investigating the dynamic properties and thermal properties of fuel cell polymer membranes, the proton mobility and thermal conductivities of the Dow, Nafion and Aciplex membranes were calculated by using molecular dynamics (MD) simulations. Compared with the Dow and the Nafion membranes, the Aciplex membrane presented a better mobility of water molecules and hydronium ions at 350K and it showed a better thermal property due to its side chain is long enough to form a “highway” of heat conduction. The results indicated that both the structure of side chain and temperature have effect on the dynamic properties and thermal properties of fuel cell polymer membranes.