Molecular Mechanism of Polarization and Piezoelectric Effect in Super-Twisted Collagen

Zhong Zhou, Dong Qian, Majid Minary-Jolandan

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

It has been known for decades that bone exhibits piezoelectric behavior. In recent years, it was directly proved that this effect stems from a polymeric matrix in bone, i.e.; collagen fibrils. This effect in collagen is distinctly different from organic piezoelectric crystals, given the semicrystalline molecular structure of the collagen biopolymer. As such, the molecular mechanism of this electromechanical coupling effect in a realistic "super-twisted" model of collagen has been elusive. Herein, we present an investigation on the molecular mechanism of piezoelectric effect in collagen using full atomistic simulation based on the experimentally verified "super-twisted" microstructure of collagen. Our results reveal that collagen exhibits a uniaxial polarization along the long axis of the collagen fibril. In addition, the piezoelectric effect in collagen originates at the collagen molecule level and is due to the mechanical stress-induced reorientation and magnitude change of the permanent dipoles of individual charged and polar residues. A piezoelectric constant in the range of 1-2 pm/V (pC/N) is obtained from the simulation, which agrees well with the experimental data.

Original languageEnglish (US)
Pages (from-to)929-936
Number of pages8
JournalACS Biomaterials Science and Engineering
Volume2
Issue number6
DOIs
StatePublished - Jun 13 2016
Externally publishedYes

Keywords

  • atomistic simulation
  • bone piezoelectricity
  • collagen piezoelectricity
  • molecular dynamics
  • molecular mechanism

ASJC Scopus subject areas

  • Biomaterials
  • Biomedical Engineering

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