Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://doi.org/10.34624/nmse.v2i1.8259 |
Resumo: | Piezoelectric and ferroelectric properties of dipeptide nanotubes (PNT) based on phenylalanine (F), alanine (A) and branched-chain amino acids (BCAAs) isoleucine (I), leucine (L) are investigated. Homodipeptides, such as di-isoleucine (II), di-leucine (LL), and heterodipeptides alanine-isoleucine (AI) dipeptides, and di-phenylalanine (FF), are studied by molecular modeling using a quantum-mechanical (QM) semi-empirical PM3 method in a restricted Hartree-Fock (RHF) approximation based on the HyperChem package. After optimization of the models by the Polak-Ribiere conjugate gradient method, the total dipole moment and polarization of PNTs are calculated, with orientation along c-axis of a PNT with L-chiral isomer and alpha-helix conformation. The values obtained are: Pz (LL) ∼ 3.6 mC/cm2, Pz (II) ∼ 6 mC/cm2, Pz(AI) ∼ 8.02 mC/cm2 Pz(FF) ∼ 2.3 mC/cm2, which are comparable with the known data on the phenylalanine (FF) PNT polarization (for L-chiral in beta-conformation), which are of the order of Pz ∼ 4 mC/cm2. These polarizations allow us to calculate the piezoelectric coefficients d33 along the c-axis (in accordance with known electromechanical coupling relationship): 1) d33(LL) ∼ 8 pm/V, d33(II) ∼ 10 pm/V, d33(AI) ∼ 26 pm/V, d33(FF) ∼ 35 pm/V (for ε = 4); 2) d33(LL) ∼ 12 pm/V, d33(II) ∼ 15 pm/V, d33(AI) ∼ 39 pm/V, d33(FF) ∼ 52 pm/V (for ε = 6). These results are comparable with earlier data for FF PNT d33(FF) ∼ 50 pm/V (in beta-sheet conformation, L-chirality). The data obtained are confirmed by corresponding experimental AFM/PFM observations and measurements. |
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Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modelingPiezoelectric and ferroelectric properties of dipeptide nanotubes (PNT) based on phenylalanine (F), alanine (A) and branched-chain amino acids (BCAAs) isoleucine (I), leucine (L) are investigated. Homodipeptides, such as di-isoleucine (II), di-leucine (LL), and heterodipeptides alanine-isoleucine (AI) dipeptides, and di-phenylalanine (FF), are studied by molecular modeling using a quantum-mechanical (QM) semi-empirical PM3 method in a restricted Hartree-Fock (RHF) approximation based on the HyperChem package. After optimization of the models by the Polak-Ribiere conjugate gradient method, the total dipole moment and polarization of PNTs are calculated, with orientation along c-axis of a PNT with L-chiral isomer and alpha-helix conformation. The values obtained are: Pz (LL) ∼ 3.6 mC/cm2, Pz (II) ∼ 6 mC/cm2, Pz(AI) ∼ 8.02 mC/cm2 Pz(FF) ∼ 2.3 mC/cm2, which are comparable with the known data on the phenylalanine (FF) PNT polarization (for L-chiral in beta-conformation), which are of the order of Pz ∼ 4 mC/cm2. These polarizations allow us to calculate the piezoelectric coefficients d33 along the c-axis (in accordance with known electromechanical coupling relationship): 1) d33(LL) ∼ 8 pm/V, d33(II) ∼ 10 pm/V, d33(AI) ∼ 26 pm/V, d33(FF) ∼ 35 pm/V (for ε = 4); 2) d33(LL) ∼ 12 pm/V, d33(II) ∼ 15 pm/V, d33(AI) ∼ 39 pm/V, d33(FF) ∼ 52 pm/V (for ε = 6). These results are comparable with earlier data for FF PNT d33(FF) ∼ 50 pm/V (in beta-sheet conformation, L-chirality). The data obtained are confirmed by corresponding experimental AFM/PFM observations and measurements.UA Editora2020-03-09T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.34624/nmse.v2i1.8259oai:proa.ua.pt:article/8259Nanomaterials Science & Engineering; Vol 2 No 1 (2020): Nanomaterials Science & Engineering; 11-24Journal of Nanomaterials Science and Nanotechnology; Vol. 2 Núm. 1 (2020): Nanomaterials Science & Engineering; 11-24Journal of Nanomaterials Science and Nanotechnology; Vol. 2 No 1 (2020): Nanomaterials Science & Engineering; 11-24Nanomaterials Science & Engineering; vol. 2 n.º 1 (2020): Nanomaterials Science & Engineering; 11-242184-70022184-7002reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAPenghttps://proa.ua.pt/index.php/nmse/article/view/8259https://doi.org/10.34624/nmse.v2i1.8259https://proa.ua.pt/index.php/nmse/article/view/8259/9005Copyright (c) 2020 Nanomaterials Science & Engineeringhttp://creativecommons.org/licenses/by-nc/4.0info:eu-repo/semantics/openAccessBystrov, VladimirBdikin, IgorSingh, Budhendra2022-09-06T02:15:14Zoai:proa.ua.pt:article/8259Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:47:51.310540Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
title |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
spellingShingle |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling Bystrov, Vladimir |
title_short |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
title_full |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
title_fullStr |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
title_full_unstemmed |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
title_sort |
Piezoelectric and ferroelectric properties of various amino acids and dipeptides tubular nanostructures: Molecular modeling |
author |
Bystrov, Vladimir |
author_facet |
Bystrov, Vladimir Bdikin, Igor Singh, Budhendra |
author_role |
author |
author2 |
Bdikin, Igor Singh, Budhendra |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Bystrov, Vladimir Bdikin, Igor Singh, Budhendra |
description |
Piezoelectric and ferroelectric properties of dipeptide nanotubes (PNT) based on phenylalanine (F), alanine (A) and branched-chain amino acids (BCAAs) isoleucine (I), leucine (L) are investigated. Homodipeptides, such as di-isoleucine (II), di-leucine (LL), and heterodipeptides alanine-isoleucine (AI) dipeptides, and di-phenylalanine (FF), are studied by molecular modeling using a quantum-mechanical (QM) semi-empirical PM3 method in a restricted Hartree-Fock (RHF) approximation based on the HyperChem package. After optimization of the models by the Polak-Ribiere conjugate gradient method, the total dipole moment and polarization of PNTs are calculated, with orientation along c-axis of a PNT with L-chiral isomer and alpha-helix conformation. The values obtained are: Pz (LL) ∼ 3.6 mC/cm2, Pz (II) ∼ 6 mC/cm2, Pz(AI) ∼ 8.02 mC/cm2 Pz(FF) ∼ 2.3 mC/cm2, which are comparable with the known data on the phenylalanine (FF) PNT polarization (for L-chiral in beta-conformation), which are of the order of Pz ∼ 4 mC/cm2. These polarizations allow us to calculate the piezoelectric coefficients d33 along the c-axis (in accordance with known electromechanical coupling relationship): 1) d33(LL) ∼ 8 pm/V, d33(II) ∼ 10 pm/V, d33(AI) ∼ 26 pm/V, d33(FF) ∼ 35 pm/V (for ε = 4); 2) d33(LL) ∼ 12 pm/V, d33(II) ∼ 15 pm/V, d33(AI) ∼ 39 pm/V, d33(FF) ∼ 52 pm/V (for ε = 6). These results are comparable with earlier data for FF PNT d33(FF) ∼ 50 pm/V (in beta-sheet conformation, L-chirality). The data obtained are confirmed by corresponding experimental AFM/PFM observations and measurements. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-03-09T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://doi.org/10.34624/nmse.v2i1.8259 oai:proa.ua.pt:article/8259 |
url |
https://doi.org/10.34624/nmse.v2i1.8259 |
identifier_str_mv |
oai:proa.ua.pt:article/8259 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://proa.ua.pt/index.php/nmse/article/view/8259 https://doi.org/10.34624/nmse.v2i1.8259 https://proa.ua.pt/index.php/nmse/article/view/8259/9005 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2020 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2020 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
UA Editora |
publisher.none.fl_str_mv |
UA Editora |
dc.source.none.fl_str_mv |
Nanomaterials Science & Engineering; Vol 2 No 1 (2020): Nanomaterials Science & Engineering; 11-24 Journal of Nanomaterials Science and Nanotechnology; Vol. 2 Núm. 1 (2020): Nanomaterials Science & Engineering; 11-24 Journal of Nanomaterials Science and Nanotechnology; Vol. 2 No 1 (2020): Nanomaterials Science & Engineering; 11-24 Nanomaterials Science & Engineering; vol. 2 n.º 1 (2020): Nanomaterials Science & Engineering; 11-24 2184-7002 2184-7002 reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799130345546711040 |