Computational Modeling of Reticular Materials: The Past, the Present, and the Future.

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Reticular materials are constructed from inorganic and organic building units, creating highly ordered porous structures.
• Their versatility in chemical elements, nets, and topologies enables the design of materials for specific technological applications.
• These materials are vital for societal challenges including carbon capture, atmospheric water harvesting, and clean energy solutions.

Purpose of the Study:

• To review the current state of modeling reticular materials.
• To highlight the importance of advanced molecular modeling in designing functional reticular materials.
• To provide a templated approach for molecular modeling studies of reticular materials, from structure to function.

Main Methods:

• Review of existing literature on reticular materials and their modeling.
• Integration of computational materials chemistry predictions with experimental characterization and synthesis.
• Structured molecular modeling approach, starting with molecular structure and progressing to property and function prediction.

Main Results:

• Reticular materials are essential for addressing global challenges like climate change and water scarcity.
• Advanced molecular modeling, combined with experimental techniques, is key to designing new materials with targeted properties.
• The review provides examples demonstrating the necessity of sophisticated modeling for technological applications.

Conclusions:

• The design strategy for reticular materials is significantly enhanced by combining computational predictions with experimental validation.
• Molecular modeling plays a pivotal role in realizing the potential of reticular materials for practical applications.
• Future developments in modeling and methods are essential to further unlock the capabilities of reticular materials.