The development of solid-state lithium ion conducting materials are strongly needed for lithium ion secondary cells i.e. the most effective solution to the increasing demand for electrochemical power sources, due to their high safety and reliability. Solid polymer electrolytes based on high molecular weight polymer matrix has been reported as the most appropriate electrolyte and polyethylene oxide (PEO) has been commonly studied among the polymers reported. However, the ionic conductivity of PEO-lithium salt (LiX) electrolytes cannot reach practically useful values at ambient temperature. Recently, the addition of inorganic particle fillers dispersed in host polymer such as TiO2, AlO2 or SiO2 to PEO-LiX to form a composite solid polymer electrolyte (CSPE) has been reported. Such nanoparticles are believed to increase ionic conductivity as they kinetically inhibit crystallization from the amorphous state, improve the electrode-electrolyte interfacial stability, extend shelf-life and increase the lithium ion transference number. Though lots of researches are going on to develop the most suitable electrolyte system that meets all the requirements but it is hard to reach to an optimized composition as there are several parameters influencing the electrochemical properties in a CSPE. Computational tools can be used to predict and recognize these parametric effects which is hard to achieve from experimentation only. Present work is focused on molecular dynamic simulations of the PEO-LiCl-nanoparticle system. Lithium ion mobility has been observed by controlling the sizes and types of nanoparticles i.e. TiO2, AlO2 and SiO2. With the help of this, we can justify various changes in lithium ion conductivity due to the sizes and types of nanoparticles and take steps to control them. Observations can guide enabling molecular level design for the efficient nanoparticle dispersed PEO polymer based solid electrolytes for Lithium ion batteries.

Molecular dynamics simulations of nanoparticle dispersed PEO polymer electrolytes for lithium ion batteries

254th National Meeting (2017)

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