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Polarization switching in PVDF ferroelectric polymer composites containing grap...
Bystrov, Vladimir; Paramonova, Ekaterina; Bystrova, Anna; Shen, Hong; Meng, XiangjianIn this work molecular modeling and quantum molecular dynamic (MD) calculations studies composite nanostructure containing ferroelectric polymer PVDF and graphene layers were carried out using HyperChem software and PM3 semi-empirical method. It is shown that the inclusion (addition) of graphene layers to the ferroelectric PVDF polymer increases the coercive field of the composite structure and decreases the po...
Method for determining the chirality sign of peptide nanotubes using the dipole...
Bystrov, Vladimir; Sidorova, Alla; Lutsenko, Aleksei; Shpigun, Denis; Tverdislov, Vsevolod; Zelenovskiy, Pavel; Kopyl, Svitlana; Kholkin, AndreiIn this work the method for calculating the index and sign of chirality using the values of the dipole moments of each individual dipeptides forming a helix structure of a peptide nanotube is proposed. Calculations of the individual dipeptide dipole moments using semi-empirical quantum method PM3 and force field method Amber are preformed in the frame of HyperChem software package. Results obtained for diphenyl...
Method for determining the chirality sign of peptide nanotubes using the dipole...
Bystrov, Vladimir; Sidorova, Alla; Lutsenko, Aleksei; Shpigun, Denis; Tverdislov, Vsevolod; Zelenovskiy, Pavel; Kopyl, Svitlana; Kholkin, AndreiIn this work the method for calculating the index and sign of chirality using the values of the dipole moments of each individual dipeptides forming a helix structure of a peptide nanotube is proposed. Calculations of the individual dipeptide dipole moments using semi-empirical quantum method PM3 and force field method Amber are preformed in the frame of HyperChem software package. Results obtained for diphenyl...
Piezoelectric and ferroelectric properties of various amino acids and dipeptide...
Bystrov, Vladimir; Bdikin, Igor; Singh, BudhendraPiezoelectric 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) ...
Modelling of the Piezoelectric and Pyroelectric properties of the Ferroelectric...
Bystrov, Vladimir; Silibin, Maxim; Meng, Xiangjian; Lin, Tie; Shen, Hong; Tian, Bobo; Wang, Jianlu; Karpynsky, Dmitry; Bystrova, AnnaRecent results in modelling and computational studies of new composite nanomaterials based on polymer ferroelectrics and graphene/graphene oxide structures are reviewed. Main findings of the computational molecular modelling and calculations of the plane layered and fibers nanostructures, as well as multi-layered structures, and the piezoelectric and pyroelectric properties of the composites, consisting of poly...
Piezoelectric and ferroelectric properties of various amino acids and dipeptide...
Bystrov, Vladimir; Bdikin, Igor; Singh, BudhendraPiezoelectric 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-e...
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by fir...
Bystrov, Vladimir; Coutinho, José; Avakyan, Leon; Bystrova, Anna; Paramonova, EkaterinaThe results are based on DFT calculations of hydroxyapatite (HAP) structures, pristine and defective, determined by various defects formed by Oxygen vacancy dependent on its charged states. Ordered hexagonal and monoclinic HAP phases have own spontaneous polarization, while disordered do not have it. These ferroelectric properties determined by orientation of OH dipoles provide piezoelectric and pyroelectric ph...
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by fir...
Bystrov, Vladimir; Coutinho, José; Avakyan, Leon; Bystrova, Anna; Paramonova, EkaterinaThe results are based on DFT calculations of hydroxyapatite (HAP) structures, pristine and defective, determined by various defects formed by Oxygen vacancy dependent on its charged states. Ordered hexagonal and monoclinic HAP phases have own spontaneous polarization, while disordered do not have it. These ferroelectric properties determined by orientation of OH dipoles provide piezoelectric and pyroelectric ph...
Growth and Nonlinear Optical Properties of beta-Glycine Crystals Grown on Pt Su...
Seyedhosseini, Ensieh; Ivanov, Maxim; Bystrov, Vladimir; Bdikin, Igor; Zelenovskiy, Pavel; Shur, Vladimir Ya.; Kudryavtsev, Andrei; Mishina, Elena D.Glycine is the simplest amino acid and one of the basic and important elements in biology, as it serves as a building block for proteins. The interest in this material has recently arisen from its useful functional properties, such as its high value of nonlinear optical susceptibility and ferroelectricity. Three polymorphic forms with different physical properties are possible in glycine, the most useful beta-p...
Filling carbon nanotubes with magnetic particles
Kopyl, Svitlana; Bystrov, Vladimir; Bdikin, Igor; Maiorov, Mikhail; Sousa, Antonio C. M.Magnetic carbon nanotube composites were obtained by filling carbon nanotubes with paramagnetic iron oxide particles. Measurements indicate that these functionalized nanotubes are superparamagnetic at room temperature. Details about the production and characterization of these materials are described along with the experimental procedures employed. These magnetic carbon nanotubes have the potential to be used i...