Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights DOI
Dongdong Wang, Yüting Xiong,

Qianying Sheng

et al.

Chemistry - An Asian Journal, Journal Year: 2025, Volume and Issue: unknown

Published: April 9, 2025

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

Language: Английский

Selective Separation of Thorium from Rare Earth Ions Using Bisphosphonate-Functionalized Ionic Single Crystals Co-Self-Assembled via π–π and Ionic Interactions DOI
Yunyun Zhang, Jia Chen, Qifang He

et al.

Nano Letters, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 21, 2025

In this study, new bisphosphonate-functionalized ionic organic crystals (IOCs) were developed by π-π and interactions with the high oxygen content of phosphonic acid group. Meanwhile, novel material achieved an extremely selectivity Th adsorption a saturation capacity 426 mg/g. addition, heat resistance (400 °C) recyclability (more than five cycles) make IOCs economical for their extraordinary stability. Moreover, we use single-crystal X-ray diffraction to determine monomer connections bonds. We used kinetic fitting photoelectron spectroscopy testing explain mechanism, which reveals monolayer process distinct O-Th bond post-adsorption. This study not only gave example develop single based on different functional groups but also expanded potential application these types nanomaterials.

Language: Английский

Citations

0
Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights DOI
Dongdong Wang, Yüting Xiong,

Qianying Sheng

et al.

Chemistry - An Asian Journal, Journal Year: 2025, Volume and Issue: unknown

Published: April 9, 2025

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

Language: Английский

Citations

0