The use of polymer materials has become increasingly popular in both academic and industrial fields, with applications ranging from common plastics to advanced biomaterials. With the advancement of computational science, simulations have become an essential tool for investigating the thermodynamics of molecular-level polymer systems. Along with great progress in properties prediction with improved accuracy, great challenges still exist in modeling processing of polymer systems, especially in accurate description of dynamic evolution incorporated with various processing conditions resulting macroscopic structural changes like carbon fiber processing from polyacrylonitrile (PAN) precursor in which crystalline regions represent more than 55% of the material by volume.

During my talk, I will showcase how atomic-level simulations can lead to a more fundamental understanding of PAN crystal structures and guide you through an interactive Polymer Modeler powered by nanoHUB.

Tongtong Shen is an iPhone Embedded System Modeling Engineer currently working in Apple's iPhone Hardware Engineering organization. She earned her PhD in Materials Engineering from Purdue University in 2021, where she was a member of Prof. Alejandro Strachan's research group. Her doctoral research primarily focused on Molecular Modeling of Polymer Crystals and Crystallization. In addition to her academic pursuits, Dr. Shen has also worked as a formal Device Engineering intern at Western Digital and was selected as Molecular Sciences Software Institute (MolSSI) Software Fellow for her development of PolymerXtal software.

Researchers should cite this work as follows:

• Tongtong Shen (2023), "Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler," https://nanohub.org/resources/37893.

  BibTex | EndNote

1. computational materials science
2. crystal structures
3. materials science
4. molecular dynamics (MD)
5. Polymer Modeler
6. polymers
7. thermodynamics