MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse...

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• The polyamide (PA) layer is critical for thin-film-composite reverse osmosis (RO) membrane performance.
• Molecular dynamics simulations are valuable for understanding PA layer behavior in RO.
• Developing novel PA RO membranes necessitates efficient theoretical analysis tools.

Purpose of the Study:

• To develop a universal toolkit for constructing polyamide (PA) layer models in reverse osmosis (RO) membranes.
• To provide a convenient method for theoretical analysis of novel PA RO membrane systems.
• To facilitate the study of various membrane compositions and force fields.

Main Methods:

• A new toolkit, MembrFactory, was developed for constructing PA RO membrane models.
• The toolkit utilizes monomers as the starting point for model generation.
• Automated stepwise reactions between functional groups on monomers form the final membrane model.

Main Results:

• MembrFactory successfully constructs PA RO membrane models.
• The toolkit integrates flexibility in force fields and membrane compositions.
• Validation was performed by constructing several common PA RO membranes.

Conclusions:

• MembrFactory offers a reliable and flexible solution for building PA RO membrane models.
• The toolkit addresses the urgent need for convenient model building in RO membrane research.
• This tool supports the theoretical analysis of newly developed PA RO membranes.