Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers : PVDF and P(VDF-TrFE)

• Main Authors: Su, Haibin, Strachan, Alejandro, Goddard III, William A.
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Magnetic materials
• Online Access: https://hdl.handle.net/10356/92218; http://hdl.handle.net/10220/6863
• Institution: Nanyang Technological University

We used first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the generalized gradient approxi...