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

• المؤلفون الرئيسيون: Su, Haibin, Strachan, Alejandro, Goddard III, William A.
• مؤلفون آخرون: School of Materials Science & Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2011
• الموضوعات: DRNTU::Engineering::Materials::Magnetic materials
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/92218; http://hdl.handle.net/10220/6863
• المؤسسة: 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...