Atomistic structure generation of covalent triazine-based polymers by molecular simulation.

Area of Science:

• Materials Science
• Computational Chemistry
• Polymer Science

Background:

• Characterizing amorphous materials is challenging due to their disordered structures and indirect experimental methods.
• Molecular simulation offers a valuable alternative for obtaining molecular-level insights into amorphous materials.
• Covalent triazine-based polymers are a class of materials with potential applications requiring structural understanding.

Purpose of the Study:

• To propose and validate a novel atomistic modeling approach for amorphous covalent triazine-based polymers.
• To assess the accuracy of the proposed modeling approach by comparing simulated properties with experimental data.
• To establish the utility of the approach for predicting properties of new polymers and guiding synthesis.

Main Methods:

• Development of a new molecular simulation methodology for amorphous covalent triazine-based polymers.
• Application of the method to two experimentally synthesized covalent triazine-based polymers.
• Calculation of key material properties including surface areas, pore volumes, structure factors, and nitrogen adsorption isotherms.

Main Results:

• The developed models showed excellent agreement with experimental data for surface areas, pore volumes, structure factors, and N2 adsorption isotherms.
• The proposed molecular modeling approach was successfully validated against experimental results.
• The study demonstrated the reliability of the simulation technique for amorphous covalent triazine-based polymers.

Conclusions:

• The proposed molecular simulation approach is a reliable tool for characterizing amorphous covalent triazine-based polymers.
• This validated method can be used for predictive modeling of novel polymers.
• The approach provides valuable design strategies for the synthesis of future covalent triazine-based materials.