Molecular Dynamics Simulation of Solid Polymer Electrolytes

• Main Authors: Lee , Lien-Feng, 李連峰
• Other Authors: Lin , Jyh-Shing
• Format: Others
• Language: zh-TW
• Published: 2001
• Online Access: http://ndltd.ncl.edu.tw/handle/42885031995616046984

碩士 === 淡江大學 === 化學學系 === 89 === Molecular dynamics simulation is used to study the interaction between the ions (e.g. Na+、I-、Li+、CF3SO3- ) and PEO chain in polymer electrolytes in order to understand the behavior of ionic transport .We first calculated the ionic diffusion coefficient based on the data collected from the simulation , and observed :1)Increasing temperature will enhance the ionic conductivities;2) Decreasing concentration also will enhance the ionic conductivities .These two qualitative results are in good agreement with the experiment data. We then established the relationship between the coordinating environment of ions and its conductivities using radial distribution function analysis. Indeed, molecular dynamics simulation technique is a complement tool for studying the mechanism of conductivity in polymer electrolytes.