文献类型：期刊文献

英文题名：Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights

作者：Wang, Dongdong[1];Xiong, Yuting[1,2];Sheng, Qianying[3];Huang, Yi[3];Qing, Guangyan[1]

机构：[1]Chinese Acad Sci, Dalian Inst Chem Phys, CAS Key Lab Separat Sci Analyt Chem, State Key Lab Med Prote,Natl Chromatog R&A Ctr, Dalian 116023, Peoples R China;[2]Dalian Lingshui Bay Lab, Dalian 116023, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China

年份：2025

卷号：20

期号：12

外文期刊名：CHEMISTRY-AN ASIAN JOURNAL

收录：;EI(收录号：20251518209461);WOS:【SCI-EXPANDED(收录号:WOS:001462110300001)】；

基金：This work was supported by the National Key R&D Program of China (Grant no. 2022YFC3400800), the National Natural Science Foundation of China (22174138 and 22104013), the DICP Innovation Funding (DICPI202243 and I202229), the Dalian Outstanding Young Scientific Talent (2020RJ01) and Natural Science Foundation of Jiangxi Province (20232BAB213049).

语种：英文

外文关键词：computational simulation; enrichment; materials; quantum chemistry; separation

摘要：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.