First-principles modeling of chemistry in mixed solvents: Where to go from here?

摘要: Mixed solvents (i.e., binary or higher order mixtures of ionic nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions applications. Apart from fully explicit solvation treatments that difficult to parameterize computationally expensive, there is currently no well-established first-principles regimen reliably modeling atomic-scale chemistry mixed solvent environments. We offer our perspective on how this process could achieved the near future as systems become more explored using theoretical computational chemistry. first outline what makes far complex compared single-component solvents. An overview current promising techniques environments provided. focus so-called hybrid such conductor-like screening model real reference interaction site model, which are less demanding than simulations. also propose cluster-continuum approaches rooted physically rigorous quasi-chemical theory provide a robust, yet practical, route studying processes