高选择性吸附材料是吸附技术的核心，对石油产品深度吸附脱硫、从源头解决大气污染问题至关重要。本项目以吸附法深度脱除燃料油硫化物为研究背景，以建立多孔离子聚合物（PIPs）材料表界面结构和吸附特性的关系为科学目标，采用理论分析、计算机分子模拟和实验研究相结合的方法，分析PIPs表界面组成和结构与噻吩硫化物和多芳烃的分子间相互作用力，建立分子设计和筛选方法；研究噻吩硫化物分子在带电、非对称多孔结构中吸附和传递的行为，揭示在多种分子协同作用下材料结构-吸附行为的关系；建立复杂流体在带电多孔PIPs界面的宏观吸附动力学和热力学的定量关系；从理论上获得从微观到宏观的本质规律。建立合成与调控PIPs结构和界面性质的新途径；考察PIPs多孔结构、活性吸附基团密度、电荷分布等对燃料油选择性吸附脱硫的影响；获得系列具有高效吸附脱硫性能的新型PIPs材料，为实现石油产品的高选择性深度脱硫提供理论指导和基础数据

Highly selective adsorption material is the core for deep desulfurization of petroleum product, which is essential to realize the air pollution control from the source. This project is to develop novel desulfurization adsorbents of porous ionic polymers (PIPs) by combining the means of theoretical analysis, computer simulation and experimental study. We will investigate the effect of interfacial structure and composition of PIPs on the synergistic molecular interaction with thiophene and poly-aromatic molecules, and establish the molecular design and screening method. Based on the study of adsorption and diffusion behavior of thiophene molecules in charged and non-symmetric nano-confined space, we will reveal the relationship between the structure and adsorption. The complex fluid adsorption thermodynamics and dynamics of the complex fluid in optimized PIPs will be quantitatively calculated. Meanwhile, we will explore new pathways for the synthesis and structure regulation for PIPs; study the effects of porous structure, the density of active groups, and the charge distribution on the selective adsorption desulfurization for fuel oil; Through systematical investigations of highly selective PIPs, we can provide some basic theories and data for real deep desulfurization of complex fuels.