Hansen solubility parameter toolkits for the design and control of functional materials Xue Fang 1 , Ulzhalgas Karatayeva 2 , Charl FJ Faul 3 1 University of Bristol, China, 2 University of Bristol, Kazakhstan 3 University of Bristol, UK/South Africa Solvent–solute interactions are critical to control chemical reactions and materials properties. Determining the appropriate solvent system to process a new material usually relies on empirical approaches and trial-and-error methods. Optimising the solvent environment can cost a large amount of time, effort and money, especially when multi-solvent systems are involved – developing quantitative solvent-selection methods is urgently needed. Among various solubility parameters, Hansen solubility parameters (HSP) 1 have been found to show great potential to support solvent selection for use with functional materials. 2 HSP decomposes molecular interactions into dispersion (δ D ), dipolar (δ P ) and H-bonding (δ H ) components, which allows researchers to interpret solvent- dependent properties by understanding the contribution of each sub-component. We hereby report two open-source HSP toolkits, Solvent Predictor and M Locator . These toolkits can predict multi-solvent combinations from a target HSP or predict HSP of the as-studied material based on a solubility score, for example, from UV-Vis spectroscopic features. With Solvent Predictor , each HSP sub-parameter can be independently modified. Solvent replacement options based on personalised conditions can be realised accordingly, which suggests potential opportunities in green chemistry and reaction design, amongst other. By applying the M Locator toolkit, we have managed to predict HSPs of conjugated microporous polymers (CMP), whose performance for CO 2 uptake can be optimised by carefully tuning HSPs of reaction solvents. 3 With these toolkits in hand, we can now efficiently design reaction conditions and control functionalities of materials utilising a bottom-up rationally designed approach. References 1. C. M. Hansen, Hansen solubility parameters: a user’s handbook , CRC press, 2nd edn., 2007. 2. J. Chen, W. Yan, E. J. Townsend, J. Feng, L. Pan, V. Del Angel Hernandez and C. F. J. Faul, Angew. Chem. Int. Ed. , 2019, 58 , 11715–11719. 3. J. Chen, T. Qiu, W. Yan and C. F. J. Faul, J. Mater. Chem. A , 2020, 8 , 22657–22665.
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