Inverse Design of Block Polymer Materials with Desired Nanoscale Structure and Macroscale Properties

Area of Science:

• Materials Science
• Computational Chemistry
• Polymer Science

Background:

• Designing polymers with specific properties is challenging due to numerous variables across multiple length scales.
• Existing methods struggle to efficiently explore the vast polymer design space and optimize for both nanostructure and macroscale properties.
• Inverse design of polymeric materials requires tools that can predict and stabilize desired morphologies and properties simultaneously.

Purpose of the Study:

• To present RAPSIDY 2.0, an efficient, high-throughput in-silico framework for the rational design of high-performance polymers.
• To enable the simultaneous optimization of nanoscale morphology and macroscale material properties (e.g., tensile strength, thermal conductivity).
• To accelerate the discovery of novel polymeric materials for targeted applications through efficient design space exploration.

Main Methods:

• Utilized molecular dynamics (MD) simulations to pre-place polymer chains into selected nanoscale morphologies.
• Employed Bayesian optimization driven active learning to query high-dimensional polymer design spaces.
• Performed virtual experiments to determine morphology stability and calculate macroscale material properties for proposed polymer designs.

Main Results:

• Demonstrated the efficacy of RAPSIDY 2.0 in engineering high-performance blends of block copolymers.
• Successfully designed copolymers exhibiting both high thermal conductivity and high tensile strength.
• Showcased the framework's ability to address the coupled relationship between chain design, mesoscale morphology, and macroscale properties.

Conclusions:

• RAPSIDY 2.0 provides an efficient computational approach to accelerate the inverse design of polymers.
• The framework effectively designs polymers with tailored multiscale nanostructures and desired macroscale properties.
• This work significantly advances the development of novel polymeric materials for advanced applications.