Atomistic simulation of soft porous coordination polymers.

Area of Science:

• Materials Science
• Polymer Chemistry
• Nanotechnology

Background:

• Soft porous coordination polymers (SPCPs) blend properties of metal-organic frameworks (MOFs) and polymers of intrinsic microporosity (PIMs).
• This hybridization offers potential for gas adsorption with mechanical stability and processability.
• Understanding SPCP structure is crucial for designing responsive adsorbing materials.

Purpose of the Study:

• To present a method for constructing amorphous SPCPs from secondary building blocks.
• To characterize the structure and behavior of these SPCPs using molecular dynamics simulations.
• To compare simulated structures with experimentally synthesized analogs.

Main Methods:

• Construction of amorphous SPCPs from secondary building blocks.
• Classical molecular dynamics simulations to analyze structure.
• Characterization of branch functionalities (f), pore size distributions (PSDs), and radial distribution functions.
• Comparison with experimental data.

Main Results:

• SPCP pore structure arises from intrinsic pores within building blocks and intercolloid spacing.
• Nanoscale structure varies with linker length and flexibility.
• Stiff linkers result in SPCPs with larger maximum pore sizes.

Conclusions:

• The study provides a framework for understanding and constructing amorphous SPCPs.
• Molecular dynamics simulations effectively characterize SPCP structures.
• Linker properties significantly influence pore size distribution and material performance.