New forms of energy storage are now vital to alleviate the environmental issues associated with our current energy resources. One such energy storage technology are electric double-layer supercapacitors. Supercapacitors are an intriguing complement to batteries because they can be charged and discharged much more quickly, and do not suffer from the fouling concerns associated with reduction and oxidation. A supercapacitor consists of an anode and a cathode separated by an electrolyte layer that facilitates the transport of ions. Using a solid polymer membrane as the electrolyte has the intriguing advantage of imparting mechanical strength, which can potentially enable the device to serve a double purpose: energy storage and structural strength. This form of storage can be studied using molecular dynamics simulations. To better prepare and model the structure of the polyethylene oxide-based membrane for the simulations of the supercapacitor, it standard protocol is to run an enhanced sampling technique. Currently, various preparation methods are used for the polymer membrane in these types of systems, each protocol affecting the overall simulation results uniquely. Here, we present how differing enhanced sampling techniques applied to the polyethylene oxide-based membrane system affect the overall simulation results by comparison of radial distribution functions and diffusion coefficients of the systems.<br/>

Evaluation of enhanced sampling molecular dynamics methods for the creation of solid polymer electrolyte configurations

255th National Meeting (2018)

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