Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights.

Separation and enrichment are critical steps in analytical detection, necessitating advanced materials with high selectivity and adsorption capacity for target compounds. In order to improve separation efficiency and selectivity, computational simulation could elucidate interaction mechanisms and analyze potential adsorption/desorption processes, providing a theoretical foundation for the optimization and design of separation materials. Recently, computational simulation has become an indispensable and crucial mean in separation science for analytical chemistry. Using various simulation software, researchers could investigate the structures, properties, and performance of separation materials at multiple levels and scales. In this review, we summarize the applications of computational simulations in the field of separation science, focusing on the separation of polar molecules, geometric isomers, enantiomer compounds, and post-translationally modified peptides. These calculation methods include quantum chemistry, molecular docking, molecular dynamics simulations, high-throughput screening, and machine learning. Finally, we discuss the current challenges and potential breakthroughs in computational simulation, aiming to offer valuable insights for researchers dedicated to computational simulation, material development, and separation applications.