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Ab-initio predictions of the energy harvesting performance of L-arginine and L-valine single crystals

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dc.contributor.author Guerin, Sarah
dc.date.accessioned 2021-11-09T16:31:01Z
dc.date.available 2021-11-09T16:31:01Z
dc.date.issued 2021
dc.identifier.uri http://hdl.handle.net/10344/10760
dc.description peer-reviewed en_US
dc.description.abstract Biological piezoelectric materials are beginning to gain attention for their huge potential as eco-friendly energy harvesting materials. In particular, simple amino acid and peptide crystal assemblies are demonstrating large voltage outputs under applied force, and high sensitivity when detecting vibrations. Here we utilise Density Functional Theory (DFT) calculations to quantitatively predict the energy harvesting properties of two understudied proteinogenic amino acid crystals: L-Arginine and L-Valine. The work highlights the ability of quantum mechanical calculations to screen crystals as high-performance energy harvesters, and demonstrates the capability of small biological crystals as eco-friendly piezoelectric materials. L-Arginine is predicted to have a maximum piezoelectric voltage constant of gij = 274 mV m/N, with a Young’s Modulus of E = 17.1 GPa. L-Valine has a maximum predicted piezoelectric voltage constant of gij = 62 mV m/N, with a calculated Young’s Modulus of E = 19.8 GPa. en_US
dc.language.iso eng en_US
dc.publisher Frontiers Media en_US
dc.relation.ispartofseries Frontiers in Mechanical Engineering;
dc.relation.uri http://dx.doi.org/10.3389/fmech.2021.738446
dc.rights First published by Frontiers Media en_US
dc.subject piezoelectricity en_US
dc.subject density functional theory en_US
dc.subject amino acids en_US
dc.subject single crystals en_US
dc.subject energy harvesting en_US
dc.title Ab-initio predictions of the energy harvesting performance of L-arginine and L-valine single crystals en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.3389/fmech.2021.738446
dc.contributor.sponsor SFI en_US
dc.relation.projectid 12/RC/2275_P2 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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