Understanding the Origin of Shear Piezoelectric Effect in Biopolymers

Crystalline biopolymers, such as poly-L-lactic acid (PLLA) and cellulose, are known to develop an electrical polarization on deformation, which can potentially be exploited for smart sensing applications and the manufacture of piezoelectric nanogenerators for micro-scale energy harvesting. However, the molecular mechanisms of piezoelectric effects in these materials are still rather unclear, and further understanding is desirable in order to optimize their properties. In this talk, I will describe some simulations with CASTEP (Materials Studio 2022) to calculate the piezoelectric coefficient of various deformed crystalline phases of PLLA and cellulose using the Berry phase method, which resolves the ambiguity in defining polarization for periodic systems. An attempt to relate the observed properties to molecular mechanism of polarization is made.

2022 BIOVIA Conference ​​​​​​​@JW ​​​​​​​@ST ​​​​​​​@KZ ​​​​​​​@JC