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5. Substitution in the Structure of Hydroxyapatite Doped with Iron Cations Upon Mechanochemical Synthesis.

Author

Isaev, D. D., Kriventsov, V. V., Petrov, S. A., Bystrov, V. S., and Bulina, N. V.

Abstract

Hydroxyapatite, a mineral of the apatite group, has an important and useful property. It has the propensity for various kinds of substitutions, which allows modification of its properties and expansion of the possibilities of applying the synthetic material. The properties of a synthesized substance depend on the way it is produced, as the synthesis conditions influence the structural and morphological characteristics of the particles being formed. This work shows that, in the case of mechanochemical synthesis with the introduction of iron cations as a dopant, the structure of hydroxyapatite, in which the dopant occupies the position of the calcium cation, is formed. This type of substitution is accompanied by a decrease in the lattice parameters of the hydroxyapatite. It is shown that iron cations predominantly possess a 3+ charge, which is independent of the charge of the initial reagent containing the iron cation. It is also found that in the process of mechanochemical synthesis under certain conditions, the simultaneous partial replacement of calcium cations with iron cations and phosphate groups with carbonate group can be implemented. The powders obtained by mechanochemical synthesis are characterized by powder diffraction, infrared spectroscopy, X-ray absorption near edge structure spectroscopy (XANES), and Mössbauer spectroscopy. [ABSTRACT FROM AUTHOR]

Published
2023
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8. Modeling of the 2D-materials hybrid nanostructures based on ferroelectric polymer PVDF/P(VDF-TrFE) and MoS2 Dichalcogenide

Author

Bystrov, V. S., Paramonova, E. V., Sapronova, A. V., Shen, Hong, Meng, Xiangjian, Wang, Jianlu, and Avakyan, L. A.

Abstract

Transition metal dichalcogenide MoS2 monolayers is very promising for many applications, especially in the fields of optics as emitters and detectors, in electronics as transistors. It is first of all due that they have a direct band gap Eg, which is dependent on external applied electric fields. To create such an electric field, it is proposed to use the field induced polarization of ferroelectric polymers such as PVDF and P(VDF-TrFE). These polymers in the ferroelectric phase are capable to create significant polarization in very thin layers, about 5 Å. By combining such ferroelectric layers and MoS2 layers, hybrid nanostructures can be created, that are convenient for design of new photodetectors with controlled properties. The prominent properties of this hybrid structure arise and benefit namely from the ferroelectric-polarization-induced ultra-high electric field of the PVDF or P(VDF-TrFE), that impact on MoS2 layers and control the band gap Eg. In this work, we simulate such a hybrid structure based on PVDF and MoS2 layers and study their features and properties. For calculating MoS2, the methods of density functional theory (DFT) are used, implemented in the VASP program. Semi-empirical methods based on the HyperChem software package are used to model and study both individual layers of the hybrid structure and the features of their joint interaction. The results obtained convincingly show a strong influence on the width of the MoS2 bandgap Eg from the side of the PVDF layers, creating polarization P and an electric field E, which affects MoS2 layers. In addition, the dependence of the band gap Eg under the action of electric field E from the distance between the layers PVDF and MoS2 has been established., Nanomaterials Science & Engineering, vol. 2 n.º 4 (2020): Nanomaterials Science & Engineering

Published
2020
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13. Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules

Author

Bystrov, V. S., Coutinho, J., Zelenovskiy, P. S., Nuraeva, A. S., Kopyl, S., Filippov, S. V., Zhulyabina, O. A., Tverdislov, V. A., Bystrov, V. S., Coutinho, J., Zelenovskiy, P. S., Nuraeva, A. S., Kopyl, S., Filippov, S. V., Zhulyabina, O. A., and Tverdislov, V. A.

Abstract

DFT (VASP) and semi-empirical (HyperChem) calculations for the l- and d-chiral diphenylalanine (l-FF and d-FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The results obtained show that after optimization, the dipole moment and polarization of both chiral type l-FF and d-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as l-FF and d-FF PNT. Ferroelectric properties of tubular water/ice helix-like-cluster obtained after optimization inside l-FF and d-FF PNT and total l-FF and d-FF PNT with embedded water/ice cluster are discussed. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.

Published
2020

17. Crystal structure and growth kinetics of self-assembled microtubes with different chirality

Author

Nuraeva, A. S., Zelenovskiy, P. S., Kopyl, S., Arkhipov, S. G., Vasilev, S. G., Bystrov, V. S., Gruzdev, D. A., Waliczek, M., Svitlyk, V., Shur, V. Ya., Mafra, L., and Kholkin, A. L.

Abstract

The measurements of microtubes growth kinetics and morphology analysis were done in Ural Federal University (UrFU) and made possible by Russian Science Foundation (Grant No. 18-72-00052). The equipment of the Ural Center for Shared Use “Modern nanotechnology” UrFU was used. Computer simulation was performed under the support of Russian Foundation for Basic Research (Grant No. 19-01-00519 А). X-ray diffraction data were collected under the experiment SC-4587 at the European Synchrotron Radiation Source (ESRF, Grenoble, France). S.K., P.Z., L.M. and A.K. are grateful to FCT project PTDC/CTM-CTM/31679/2017. P.Z. and L.M. are grateful to FCT project PTDC/QEQ-QAN/6373/2014. S.K and A.K were also supported by the joint Portugal-Turkey project (TUBITAK/0006/2014). Part of this work was developed within the scope of the project CICECO-Aveiro Institute of Materials, FCT Ref. UID/CTM/50011/2019, financed by national funds through the FCT/MCTES.

Published
2019

19. Chiral peculiar properties of self-organization of diphenylalanine peptide nanotubes: Modeling of structure and properties

Author

Bystrov, V. S., Zelenovskiy, P. S., Nuraeva, A. S., Kopyl, S., Zhulyabina, O. A., Tverdislov, V. A., Bystrov, V. S., Zelenovskiy, P. S., Nuraeva, A. S., Kopyl, S., Zhulyabina, O. A., and Tverdislov, V. A.

Abstract

The structure and properties of diphenylalanine peptide nanotubes based on phenylalanine were investigated by various molecular modeling methods. The main approaches were semi-empirical quantum-chemical methods (PM3 and AM1), and molecular mechanical ones. Both the model structures and the structures extracted from their experimental crystallographic databases obtained by X-ray methods were examined. A comparison of optimized model structures and structures obtained by naturally-occurring self-assembly showed their important differences depending on D- and L-chirality. In both the cases, the effect of chirality on the results of self-assembly of diphenylalanine peptide nanotubes was established: peptide nanotubes based on the D-diphenylalanine (D-FF) has high condensation energy E 0 in transverse direction and forms thicker and shorter peptide nanotubes bundles, than that based on L-diphenylalanine (L-FF). A topological difference was established: model peptide nanotubes were optimized into structures consisting of rings, while naturally self-assembled peptide nanotubes consisted of helical coils. The latter were different for the original L-FF and D-FF. They formed helix structures in which the chirality sign changes as the level of the macromolecule hierarchy raises. Total energy of the optimal distances between two units are deeper for L-FF (-1.014 eV) then for D-FF (-0.607 eV) for ring models, while for helix coil are approximately the same and have for L-FF (-6.18 eV) and for D-FF (-6.22 eV) by PM3 method; for molecular mechanical methods energy changes are of the order of 2-3 eV for both the cases. A topological transition between a ring and a helix coil of peptide nanotube structures is discussed: self-assembled natural helix structures are more stable and favourable, they have lower energy in optimal configuration as compared with ring models by a value of the order of 1 eV for molecular mechanical methods and 5 eV for PM3 method. © 2019 Mathematical Biology

Published
2019

20. Ferroelectric nanocomposites based on polymer ferroelectrics and graphene/oxide graphene: Computer modeling and SPFM experiments

Author

Bystrov, V. S., Meng, X. J., Bdikin, I. K., Silibin, M. V., Karpinsky, D. V., Tian , B. B., Wang, J. L., Bystrova, A. V., and Paramonova, E. V.

Abstract

The authors are thankful to the Russian Science Foundation (RSF grant # 16-19-10112) and to the Russian Foundation for Basic Researches (RFBR grants # 16-51-53917) for support. Prof. Xiang-Jian Meng expresses his gratitude to the National Natural Science Foundation of China (NNSFC) for support of the project: "The study on the new type of infrared detector based on ferroelectric tunnel junction".

Published
2018

23. Piezoelectricity and ferroelectricity in biomaterials: Molecular modeling and piezoresponse force microscopy measurements.

Author

Bystrov, V. S., Seyedhosseini, E., Kopyl, S., Bdikin, I. K., and Kholkin, A. L.

Subjects
*PIEZOELECTRICITY, *FERROELECTRICITY, *BIOMATERIALS, *MOLECULAR models, *PIEZORESPONSE force microscopy, *ELECTRIC fields, *CRYSTAL structure, *COMPUTER simulation
Abstract

Piezoelectricity is one of the important functional properties inherent to many biomaterials. It stems from the non-centrosymmetric crystal structure of most biopolymers including proteins, polysaccharides, and lipids. Understanding the relationship between the generated electric field and applied mechanical stress has become the main motivation to studying piezoelectricity in biological systems and artificial biomaterials at the nanoscale. In this work, we present a review of the piezoelectric and ferroelectric properties of several molecular systems and nanomaterials revealed by Piezoresponse Force Microscopy (PFM) and compare the results with molecular modeling and computer simulations. Experimentally observed by PFM and calculated dielectric, piezoelectric, and ferroelectric properties of these materials are analyzed in the context of their possible role in functionality of biological systems. [ABSTRACT FROM AUTHOR]

Published
2014
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24. Investigation of physical properties of diphenylalanine peptide nanotubes having different chirality

Author

Bystrov, V. S., Kopyl, S. A., Kholkin, A. L., Zhulyabina, O. A., and Tverdislov, V. A.

Abstract

The primary structure of all amino acids exists in 2 different chiralities: L (left) and D (right) [1]. However, in biological nature almost all amino acids are L. This choice is due to evolution process, but its reasons are not enough clear yet. To find some physical sources of such difference the investigation of 2 type of diphenylalanine (FF) peptide nanotubes (PNT), based on L-FF and D-FF, was performed. Both types of PNT were fabricated by standard method and their physical properties (X-ray structural data, optical dichroism, polarization, and piezoelectric response, etc.) were studied. Work was supported by RFBR grant # 15-01-04924 and by joint project Portugal-Turkey TUBITAK/0006/2014.

Published
2017

48. Ferroelectric active models of ion channels in biomembranes.

Author

Bystrov VS, Lakhno VD, and Molchanov M

Subjects
Animals, Electromagnetic Phenomena, Electrophysiology, Mathematics, Models, Biological, Cell Membrane physiology, Ion Channels physiology
Abstract

Ferroactive models of ion channels in the theory of biological membranes are presented. The main equations are derived and their possible solutions are shown. The estimates of some experimentally measured parameters are given. Possible physical consequences of the suggested models are listed and the possibility of their experimental finding is discussed. The functioning of the biomembrane's ion channel is qualitatively described on the basis of the suggested ferroactive models. The main directions and prospects for development of the ferroactive approach to the theory of biological membranes and their structures are indicated.

Published
1994
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