Computer-aided design of membrane-free batteries using conductor-like screening model for real solvents

The use of renewable energy sources for electricity generation is increasing, and effective storage solutions are needed to manage the mismatch between production demand. Redox Flow Batteries (RFBs), particularly Membrane-Free based on Aqueous Biphasic Systems (ABSs), a promising technology stationary storage. However, prevent crossover species, redox-active compounds used in catholyte anolyte must be selectively dissolved, which currently achieved using expensive physical barriers. In this study, an approach was developed predict partition coefficient ABSs formed by ionic liquids or polymers, salt, water Conductor-like Screening Model Real Solvents (COSMO-RS). Experimental data from literature validate model, resulting good correspondence predicted experimental data. Furthermore, method design viologen derivatives their coefficients, nine were synthesized validated experimentally. It found that containing amine groups have highest coefficients salt-rich phase. COSMO-RS proved powerful tool accelerate development advanced biphasic membrane-free flow batteries designing finding combinations redox species with suitable coefficients.