Molecular Simulation for Adsorption-Based Separation of Bio-Renewable Chemicals

Renewable chemicals produced from biomass are typically obtained in dilute solutions and possess low volatilities and thermal instabilities. As a result, separation of these compounds from solution by adsorption is an attractive, low energy alternative to distillation. Unfortunately, these separations involve complex sorbate molecules with multiple functional groups from solution (often water) that lead to failure of models designed for adsorption of gases. Herein, we show how molecular simulation fills the necessary gap in understanding multicomponent adsorption of bio-renewable chemicals on all-silica zeolites. Through high-throughput screening simulations and rigorous Gibbs ensemble simulations from solution phase, we identify advantageous all-silica zeolites for several separations.