Molecular Modeling of Polymer Dynamics and Recyclability Limits for PVC Roofing Materials

Overview

The Xi Research Group provides advanced molecular modeling and simulation services to characterize polymer dynamics and performance, with a specific focus on the recyclability of PVC materials. By employing a holistic approach that integrates fully-resolved atomistic simulations with coarse-grained models, the group helps industrial partners understand the molecular-level changes that occur during repeated production and recycling cycles. This research is essential for businesses seeking to develop closed-loop circular economies for PVC products, such as roofing membranes, automotive parts, and piping.

Technical specifications

• Multiscale Molecular Modeling: Employs a bottom-up approach to predict material properties based on computer simulations and molecular-level configurations.
• PVC Degradation Analysis: Examines structural and dynamic property relationships to determine how many times a polymer can be reprocessed before experiencing significant performance loss.
• Computational Capabilities: Utilizes high-performance computing, scientific programming (Bash, MATLAB, Python, C), and computational fluid dynamics (CFD) to analyze non-Newtonian and complex fluid behaviors.
• Performance Metrics: Evaluates thermodynamic compatibility, structural integrity, and durability, providing data-driven insights into weather resistance and material longevity.

Technology readiness level

The Xi Research Group operates at a TRL 4-5 stage. Their methodologies have been validated through peer-reviewed research and successful collaborations with industry partners, such as sustainable solution start-ups. While the underlying molecular modeling techniques are scientifically established, the specific application of these tools to optimize industrial-scale PVC circularity is currently undergoing active research and pilot-level development supported by competitive grant funding.