Computational studies of proton transport in phosphate-containing materials

• Main Authors: Chung-Te Chang Chien, 張簡宗德
• Other Authors: Cheng-Lung Chen
• Format: Others
• Language: en_US
• Published: 2017
• Online Access: http://ndltd.ncl.edu.tw/handle/nr6qaq

博士 === 國立中山大學 === 化學系研究所 === 106 === Molecular dynamics (MD) simulations are excuted to investigate that the conductive properties of anhydrous phosphoric acid doped polybenzimidazole system and anhydrous pyrazole doped poly(vinylphosphonic acid) system. The proton conductivities which are calculated by both simulation systems quite approach the values which are measured in real experiments. These results can show the simulation models built are quite successful in the setting of simulation conditions. Furthermore, the relative data of simulation systems can provide an insightful observation that real experiments can not attain. Pair correlation function of both simulation systems shows that different kinds of hydrogen bonds exist. The hydrogen bonds can form a network in the systems. Further, coordination number indicates the interaction of hydrogen bonds dominate the location of particles population, especially for protons. The results of proton trajectory point out that the formation of hydrogen bond happen and the break of hydrogen bond happen. Hence, it provide a powerful evidence that the proton can use the network of hydrogen bonds to mobilize in the systems.