Computational Design of Natural Deep Eutectic Systems Using COSMO-RS for Ice Control Applications.

ABSTRACT: Natural Deep Eutectic Systems (NADES) have shown great promise in sustainable and green chemistry applications due to their low toxicity and ease of preparation. Given the empirical approach to the selection of components and the mixing ratios for NADES, we aimed to create a methodology for in silico prescreening and eutectic composition prediction to optimize NADES for ice control applications. The activity coefficients of water for commonly used sugars (SUs), sugar alcohols (SAs), and amino acids (AAs) were predicted using the conductor-like screening model for real solvents (COSMO-RS) and used as a prescreening tool to identify potential NADES-forming compounds. Then, binary phase diagrams were generated for mixtures of these compounds using COSMO-RS to find the eutectic composition. Ex

SUBMITTER: Mallya AS 

PROVIDER: S-EPMC12826655 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature