Abstract:

　　Polymers exhibit a broad spectrum of properties that make them ubiquitous in ourdaily lives. Understanding the molecular origins of these diverse properties is crucial formaterial design and application, where Molecular Dynamics (MD) simulations offer apowerful approach to gaining molecular-level insights into polymer materials. Howeverthe heterogeneous nature of polymers presents challenges in establishing therelationships between molecular-scale information and macroscale phenomena. in thistalk,l will discuss three distinct polymer research that bridge molecular insights withmacroscopic observations. Polymer hydrophobicity demonstrates a tight correlation withinterfacial water behavior, with consistency across different metrics. Triboelectricitybetween insulator polymers could be explained through thermodynamic driving iontransfer mechanism based on nanoscale ion preference. And the rotator phase transitionof a new chemically recyclable material originates from ring structure in its backbone. Theresearch offers fundamental molecular insights on macroscale polymer phenomena andthe results could be extended to broader materials science applications.

Biography:

　　Hang Zhang is a researcher in the field of polymer chemistry currently pursuing hisPhD at Princeton University, His research interests include molecular dynamicssimulations, particularly as they relate to the study of nanoscale hydrophobicity ofpolymer surfaces and thermodynamic driving forces in polymer contact charging, withfindings published in respected journals such as Chemistry of Materials and NatureCommunications. Additionally,Zhang has explored the rotator phase in chemicallyrecyclable DVOCB materials, using novel force fields based on DFT calculations to reproduce experimental observations.