XPB: an Extendable Polymer Builder for High-Throughput and High-Quality Generation of Complex Polymer Structures

Area of Science:

• Computational chemistry
• Materials science
• Polymer science

Background:

• Efficient generation of complex polymer structures is a challenge in molecular simulation.
• High-quality and efficient modeling algorithms are needed for polymer structure construction.

Purpose of the Study:

• To introduce a general algorithm for efficient de novo polymer model building.
• To present the eXtendable Polymer Builder (XPB) package for versatile polymer architecture generation.

Main Methods:

• Developed a novel algorithm inspired by fundamental polymerization reactions.
• Implemented the algorithm into the eXtendable Polymer Builder (XPB) package.
• Utilized physically meaningful parameters for precise control over polymer morphology.

Main Results:

• XPB successfully constructs diverse polymer models: linear, dendritic, and cross-linked.
• Demonstrated precise control over polymer morphology via adjustable parameters.
• Generated well-defined dendrimers (up to 10th generation) and large hyperbranched polymers rapidly, minimizing overlaps.

Conclusions:

• XPB provides a versatile and robust framework for high-throughput, high-quality polymer structure generation.
• Facilitates the construction of more complex polymer architectures than previously possible.
• Enables advanced research in polymer science and molecular simulation.