The arrangement of ionic liquids (ILs) within mesoporous ordered silica SBA-15 is revealed from nitrogen physisorption experiments combined with non-local density functional theory analysis of the pore structure and mean-field density functional theory (MFDFT). Using MFDFT on simple lattice models, we outline possible scenarios for IL distributions within the pores and conditions under which they originate. MFDFT predictions for nitrogen adsorption on these models of pore structures modified with ILs are in qualitative agreement with the experimental results. They demonstrate that the distribution of the ILs inside the pores of SBA-15 is sensitive to solid–fluid interactions, leading to different structures as a function of loading. This study also recommends the MFDFT and lattice models as a powerful framework for the interpretation of nitrogen sorption behavior, which complements the existing theoretical and experimental techniques to characterize the structure of supported ILs.

中文翻译：

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SBA-15 孔隙中离子液体的纳米结构：实验研究和平均场密度泛函理论的见解

离子液体 (IL) 在介孔有序二氧化硅 SBA-15 中的排列是通过氮物理吸附实验结合孔结构的非局部密度泛函理论分析和平均场密度泛函理论 (MFDFT) 揭示的。在简单的晶格模型上使用 MFDFT，我们概述了孔隙内 IL 分布的可能场景和它们起源的条件。MFDFT 对这些用 IL 修饰的孔结构模型的氮吸附预测与实验结果定性一致。他们证明了 SBA-15 孔内 IL 的分布对固-液相互作用很敏感，导致不同的结构作为负载的函数。