Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials

A number of topological
structures for PAF-1 are compared with
an amorphous structure for PAF-1, reproducing the ultrahigh surface
area and pore volume observed experimentally. We compare the porosity
properties of these structures and discuss potential structural strategies
for increasing porosity and gas uptake properties. The PAF-1 network
formation mechanism is simulated through use of an automated generation
process, revealing the importance of the solvent in the resulting
network structure and porosity properties. This opens up new rational
design strategies and considerations for developing the next generation
of porous framework materials.

本研究将多种PAF-1拓扑结构与PAF-1无定形结构进行对比，成功复现了实验中观测到的超高比表面积与孔体积。我们对上述结构的孔隙性能展开对比分析，并探讨了提升孔隙率与气体吸附性能的潜在结构优化策略。本研究通过自动化生成流程模拟PAF-1网络的形成机制，揭示了溶剂对最终所得网络结构与孔隙性能的关键影响。该研究为开发下一代多孔框架材料提供了全新的理性设计思路与考量方向。