Novel nanoporous polymers: In silico design

Organic microporous materials offer a new approach to environmentally conscious and energy efficient gas storage and separation technology, such as O ₂/N ₂ separation, methane purification, and CO ₂ capture. We are using molecular simulations to study novel nanoporous compounds such as hypercrosslinked polymer and polymers of intrinsic microporosity. Our approach focuses on developing an atomistic understanding of the porous structures of these materials, as well as the interactions between gases and a sorbent matrix. Here, our recently developed procedure for generating complex structure of amorphous polymers is described, and applied to a wide range of polymeric systems including both linear and networked. A suite of characterization techniques to determine key physical properties such as x-ray scattering patterns, surface areas, and pore size distributions for comparison with experimental data is also described. Finally, how in silico design can created novel structures, screen new materials and help provide directions for experimental work is addressed.