A computer-aided methodology with robust design criteria for selection of solvents for reactions

摘要

Our previous work [1,2] was based on the use of a few reaction rate measurements to build a reaction model, followed by the formulation and solution of an optimal computer-aided molecular design problem (CAMD). Because of the small number of experimental data used, we investigate the impact of uncertainty in the reaction model parameters and formulate and solve a stochastic optimisation problem to arrive at the solvent that gives the best expected performance. These results are compared against the solvents obtained by deterministic optimisation. This methodology is illustrated through application to a solvolysis reaction.