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Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field.

ABSTRACT: Aromatic peptides including diphenylalanine (FF) have the capacity to self-assemble into ordered, biocompatible nanostructures with piezoelectric properties relevant to a variety of biomedical applications. Electric fields are commonly applied to align FF nanotubes, yet little is known about the effect of the electric field on the assembly process. Using all-atom molecular dynamics with explicit water molecules, we examine the response of FF monomers to the application of a constant external electric field over a range of intensities. We probe the aggregation mechanism of FF peptides, and find that the presence of even relatively weak fields can accelerate ordered aggregation, primarily by facilitating the alignment of individual molecular dipole moments. This is modulated by the conformational response of individual FF peptides (e.g., backbone stretching) and by the cooperative alignment of neighboring FF and water molecules. These observations may facilitate future studies on the controlled formation of nanostructured aggregates of piezoelectric peptides and the understanding of their electro-mechanical properties.

SUBMITTER: Kelly CM

PROVIDER: S-EPMC4253857 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

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Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field.

Kelly Catherine M CM Northey Thomas T Ryan Kate K Brooks Bernard R BR Kholkin Andrei L AL Rodriguez Brian J BJ Buchete Nicolae-Viorel NV

Biophysical chemistry 20140907

Aromatic peptides including diphenylalanine (FF) have the capacity to self-assemble into ordered, biocompatible nanostructures with piezoelectric properties relevant to a variety of biomedical applications. Electric fields are commonly applied to align FF nanotubes, yet little is known about the effect of the electric field on the assembly process. Using all-atom molecular dynamics with explicit water molecules, we examine the response of FF monomers to the application of a constant external ele ...[more]

PMID: 25240398

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Project description:In the current electromechanical model of cantilevered piezoelectric energy harvesters, the assumption of uniform electric field strength within the piezoelectric layer is commonly made. This uniform electric field assumption seems reasonable since the piezoelectric layer looks like a parallel-plate capacitor. However, for a piezoelectric bender, the strain distribution along the thickness direction is not uniform, which means the internal electric field generated by the spontaneous polarization cannot be uniform. In the present study, a non-uniform electric field in the piezoelectric layer is resolved using electrostatic equilibrium equations. Based on these, the traditional distributed parameter electromechanical model is corrected and simplified to a practical single mode one. Compared with a traditional model adopting a uniform electric field, the bending stiffness term involved in the electromechanical governing equations is explicitly corrected. Through comparisons of predicted power output with two-dimensional finite element analysis, the results show that the present model can better predict the power output performance compared with the traditional model. It is found that the relative corrections to traditional model have nothing to do with the absolute dimensions of the harvesters, but only relate to three dimensionless parameters, i.e., the ratio of the elastic layer's to the piezoelectric layer's thickness; the ratio of the elastic modulus of the elastic layer to the piezoelectric layer; and the piezoelectric materials' electromechanical coupling coefficient squared, k312. It is also found that the upper-limit relative corrections are only related to k312, i.e., the higher k312 is, the larger the upper-limit relative corrections will be. For a PZT-5 unimorph harvester, the relative corrections of bending stiffness and corresponding resonant frequency are up to 17.8% and 8.5%, respectively. An inverse problem to identify the material parameters based on experimentally obtained power output performance is also investigated. The results show that the accuracy of material parameters identification is improved when considering a non-uniform electric field.

Dataset Information

Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field.

Publications

Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field.

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