Energy-Structure-Function Maps: Cartography for Materials Discovery.

Area of Science:

• Materials Chemistry
• Crystallography
• Computational Materials Science

Background:

• Predicting molecular crystal structures is challenging due to reliance on weak intermolecular forces.
• Traditional empirical rules offer limited reliability for engineering molecular solid-state structures.
• Metal-organic frameworks demonstrate successful structure design using strong directional bonds.

Purpose of the Study:

• Introduce Energy-Structure-Function (ESF) maps as a novel approach for discovering functional organic crystals.
• Enable rational design of molecular crystals by predicting structure and properties before synthesis.
• Highlight the potential of ESF maps for accelerating materials discovery.

Main Methods:

• Fusing crystal-structure prediction with computation of physical properties.
• Utilizing computational screening to identify promising molecular candidates.
• Developing and applying Energy-Structure-Function (ESF) maps for materials design.

Main Results:

• Successfully discovered a highly porous molecular crystal with high methane deliverable capacity.
• Identified the lowest density molecular crystal to date (0.41 g cm⁻³).
• Demonstrated the efficacy of ESF maps in identifying materials with specific desirable properties.

Conclusions:

• ESF maps offer a powerful computational strategy for the rational design of functional organic materials.
• This approach significantly enhances the efficiency of discovering novel molecular crystals.
• Future opportunities lie in expanding the application of ESF maps for diverse material functionalities.