The combination of spinel Li4Ti5O12 (LTO) with carbon nanostructures, such as graphene (G) and ca... more The combination of spinel Li4Ti5O12 (LTO) with carbon nanostructures, such as graphene (G) and carbon nanotubes (CNTs), provides all of the required properties for modern chemical power sources such as Li-ion batteries (LIBs) and supercapacitors (SCs). G/LTO and CNT/LTO composites demonstrate a superior reversible capacity, cycling stability, and good rate performances. In this paper, an ab initio attempt to estimate the electronic and capacitive properties of such composites was made for the first time. It was found that the interaction between LTO particles and CNTs was higher than that with graphene due to the larger amount of transfer charge. Increasing the graphene concentration raised the Fermi level and enhanced the conductive properties of G/LTO composites. For CNT/LTO samples, the radius of CNT did not affect the Fermi level. For both G/LTO and CNT/LTO composites, an increase in the carbon ratio resulted in a similar reduction in quantum capacitance (QC). It was observed th...
The composites on the base of Co3O4 and graphene are in demand in the field of portable, flexible... more The composites on the base of Co3O4 and graphene are in demand in the field of portable, flexible energy storage devices due to their small size, lightweight, big specific capacitance, good cycle stability and appropriate capacitance retention. The synthesis of this material always starts from the treatment of graphene oxide, so as a result, experimenters receive Co3O4 nanocubes incorporated into reduced graphene oxide indicates the presence of different oxygen-containing groups in the compound. This fact may limit the advantages of the considered material. Our theoretical quantum chemical calculations show that the process of Co3O4 incorporation between reduced graphene oxide layers is more energetically favorable in comparison to pure graphene. However, the win in the quantum capacitance in the case of pure graphene is in the range of 300–500 F/g in dependence on the applied voltage. The obtained result may indicate the need for modification of the current methods of graphene/Co3O...
In this paper, we propose a new method for the stepwise functionalization of graphene nanomesh (G... more In this paper, we propose a new method for the stepwise functionalization of graphene nanomesh (GNM) with carboxyl (COOH) groups. The key point of this method is the determination of landing sites for COOH groups. As a criterion for determining the most favorable arrangement of COOH groups, it is proposed to use the charge distribution over the GNM atoms. According to our idea, atoms with the largest negative charge will more easily form strong covalent bonds with functional groups. Testing of the proposed method is carried out on the example of GNM supercell with a circular hole 1.2 nm in diameter and 2.46 nm in the direction of zigzag edge and 2.55 nm in the direction of armchair edge. The self-consistent charge density functional tight-binding (SCC-DFTB) method is used to simulate the stepwise functionalization of GNM with a sequential increase in the number of COOH groups from 1 to 9. During landing, COOH groups are located at the GNM hole edges. The orbital charge distribution is analyzed according to the Mulliken. According to the binding energy calculations, the addition of COOH groups by selected GNM atoms is energetically favorable at each step of functionalization. In the course of functionalization, the energy gap of GNM practically does not change, and the Fermi level shifts downward by several tenths of electron volts. At the maximum saturation of the hole edge atoms with COOH groups, the Fermi level and the energy gap of the functionalized GNM take values close to the values of the non-functionalized GNM.
Towards the development of low-power miniature gas detectors, there is a high interest in the res... more Towards the development of low-power miniature gas detectors, there is a high interest in the research of light-activated metal oxide gas sensors capable to operate at room temperature (RT). Herein, we study ZnO nanostructures grown by the electrochemical deposition method over Si/SiO2 substrates equipped by multiple Pt electrodes to serve as on-chip gas monitors and thoroughly estimate its chemiresistive performance upon exposing to two model VOCs, isopropanol and benzene, in a wide operating temperature range, from RT to 350 °C, and LED-powered UV illumination, 380 nm wavelength; the dry air and humid-enriched, 50 rel. %, air are employed as a background. We show that the UV activation allows one to get a distinctive chemiresistive signal of the ZnO sensor to isopropanol at RT regardless of the interfering presence of H2O vapors. On the contrary, the benzene vapors do not react with UV-illuminated ZnO at RT under dry air while the humidity’s appearance gives an opportunity to dete...
The outstanding mechanical and conductive properties of graphene and high theoretical capacity of... more The outstanding mechanical and conductive properties of graphene and high theoretical capacity of magnetite make a composite based on these two structures a prospective material for application in flexible energy storage devices. In this study using quantum chemical methods, the influence of magnetite concentration on energetic and electronic parameters of graphene/Fe3O4 composites is estimated. It is found that the addition of magnetite to pure graphene significantly changes its zone structure and capacitive properties. By varying the concentration of Fe3O4 particles, it is possible to tune the capacity of the composite for application in hybrid and symmetric supercapacitors.
Modern portable electronic devices, roll-up displays and wearable systems for personal multimedia... more Modern portable electronic devices, roll-up displays and wearable systems for personal multimedia devices require flexible energy storage devices [...]
Graphene nanomesh (GNM) is one of the most intensively studied materials today. Chemical activity... more Graphene nanomesh (GNM) is one of the most intensively studied materials today. Chemical activity of atoms near GNM’s nanoholes provides favorable adsorption of different atoms and molecules, besides that, GNM is a prospect material for growing carbon nanotubes (CNTs) on its surface. This study calculates the dependence of CNT’s growing parameters on the geometrical form of a nanohole. It was determined by the original methodic that the CNT’s growing from circle nanoholes was the most energetically favorable. Another attractive property of GNM is a tunable gap in its band structure that depends on GNM’s topology. It is found by quantum chemical methods that the passivation of dangling bonds near the hole of hydrogen atoms decreases the conductance of the structure by 2–3.5 times. Controlling the GNM’s conductance may be an important tool for its application in nanoelectronics.
The article presents the result of interdisciplinary research of organizational and organizationa... more The article presents the result of interdisciplinary research of organizational and organizational cultural interaction, aimed at developing a new method of modeling (atomistic modeling) of organizational and organizational cultural interaction. This research was conducted at the intersection of the sociopsychological (order) approach to the study of organizational culture and the physical and mathematical (atomistic) approach to the study of intra-organizational interaction. This article provides a detailed overview of a new method of predictive atomistic modeling of intra-organizational interaction (DEF), demonstrates possibilities of applying a "surface" interaction modeling method, and presents a method of 3D modeling of organizational culture space. Additionally, this research performs mutual verification of qualitative (order) and quantitative (atomistic) methods of diagnostics and prediction of organizational cultural interaction.
The development of electrochemical biosensors is an important challenge in modern biomedicine sin... more The development of electrochemical biosensors is an important challenge in modern biomedicine since they allow detecting femto- and pico-molar concentrations of molecules. During this study, pillared graphene structures supported by vertically aligned carbon nanotubes (VACNT-graphene) are examined as the potential recognition element of DNA biosensors. Using mathematical modeling methods, the atomic supercells of different (VACNT-graphene) configurations and the energy profiles of its growth are found. Regarding the VACNT(12,6)-graphene doped with DNA nitrogenous bases, calculated band structure and conductivity parameters are used. The obtained results show the presence of adenine, cytosine, thymine, and guanine on the surface of VACNT(12,6)-graphene significantly changes its conductivity so the considered object could be the prospective element for DNA biosensing.
A technology for the formation of electrically conductive nanostructures from single-walled carbo... more A technology for the formation of electrically conductive nanostructures from single-walled carbon nanotubes (SWCNT), multi-walled carbon nanotubes (MWCNT), and their hybrids with reduced graphene oxide (rGO) on Si substrate has been developed. Under the action of single pulses of laser irradiation, nanowelding of SWCNT and MWCNT nanotubes with graphene sheets was obtained. Dependences of electromagnetic wave absorption by films of short and long nanotubes with subnanometer and nanometer diameters on wavelength are calculated. It was determined from dependences that absorption maxima of various types of nanotubes are in the wavelength region of about 266 nm. It was found that contact between nanotube and graphene was formed in time up to 400 fs. Formation of networks of SWCNT/MWCNT and their hybrids with rGO at threshold energy densities of 0.3/0.5 J/cm2 is shown. With an increase in energy density above the threshold value, formation of amorphous carbon nanoinclusions on the surfac...
Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies th... more Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies the mechanical and electronic properties of a composite based on two graphene flakes and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules located between them via combination of various mathematical modeling methods. Molecular dynamics simulation showed that an adhesion between bilayer graphene and DPCC increases during nanoindentation of the composite by a carbon nanotube (CNT). Herewith, the DPPC molecule located under a nanotip takes the form of graphene and is not destroyed. By the Mulliken procedure, it was shown that the phospholipid molecules act as a “buffer” of charge between two graphene sheets and CNT. The highest values of electron transfer in the graphene/DPPC system were observed at the lower indentation point, when the deflection reached its maximum value.
Biophotonics: Photonic Solutions for Better Health Care VI, 2018
The conductivity of layers (thickness ~ 0.5-20 μm) of composite nanomaterials consisting of bovin... more The conductivity of layers (thickness ~ 0.5-20 μm) of composite nanomaterials consisting of bovine serum albumin (BSA) with single-walled carbon nanotubes (SWCNTs) has been studied. The BSA/SWCNT composite nanomaterial was prepared according to a route map, some steps of which are: the preparation of an aqueous dispersion based on BSA and SWCNT; preparation of substrates; deposition of BSA/SWCNT dispersion on substrates; application of water paste from SWCNT on substrates; irradiation of layers by lasers when they were in a liquid state; drying of samples; carrying out electrical and temperature measurements. Half of the layer was covered with a light-tight hollow box and the other half of the layer was laser irradiated. The laser irradiation of the layer was carried out for about 20 sec, at which time the layers completely became dry, while the other half of the layer remained in liquid. Conductivity was increased (70 ÷ 650) % by laser irradiation of the layers when they were in the liquid state. Maximum values of specific conductivity for BSA/SWCNT-1 S/m layers, and for layers SWCNT - 70 kS/m. The investigated electrically conductive layers of 99 wt.% BSA/0.3 wt.% SWCNT are promising for medical practice.
The results of experimental creation of nanocomposites using femtosecond laser are presented. We ... more The results of experimental creation of nanocomposites using femtosecond laser are presented. We have theoretically proved the formation of a carbon nanotube frame in a protein matrix during laser structuring of single-walled carbon nanotubes. We have selected the technological parameters of synthesis of nanocomposites, which provide the proliferation of living cells.
Abstract For the first time, a strong anisotropy of electrical conductance is established in grap... more Abstract For the first time, a strong anisotropy of electrical conductance is established in graphene films with regular holes, graphene films with vertically oriented armchair carbon nanotubes (CNTs) seamlessly connected to graphene, and monolayer pillared graphene films. Electrical conductance along the armchair direction is 3-7 times larger than that along the zigzag direction. Also, a prominent oscillation in electrical conductance along the armchair direction is first discovered. This effect is clearly manifested when the CNT length is increased by atomic layers. In this case, the electrical conductance oscillation can reach 80-90% and the oscillation frequency is equal to three.
In this work, using the first-principle density functional theory (DFT) method, we study the prop... more In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.
Vestnik of Samara University. Natural Science Series, 2017
With the help of quantum and chemical method of close coupling, finding of stable configuration o... more With the help of quantum and chemical method of close coupling, finding of stable configuration of nanocomposite on the basis of "carbon nanotube and ceramics"is carried out. Rutile nanoparticle with surface (110) consisting of 148 atoms was considered as ceramic material. The criterion for stability was the enthalpy of reaction of formation of investigated composite. It is found out that the enthalpy of reaction decreases monotonically with increasing diameter of nanotube. It was revealed that the growth of stability of composite contributes to the increase in the number of bonds O-C and their location in two rows.
This paper discusses specific features of the interactions of small-diameter liposomes with the c... more This paper discusses specific features of the interactions of small-diameter liposomes with the cytoplasmic membrane of endothelial cells using in silico methods. The movement pattern of the liposomal drug delivery system was modeled in accordance with the conditions of the near-wall layer of blood flow. Our simulation results show that the liposomes can become stuck in the intercellular gaps and even break down when the gap is reduced. Liposomes stuck in the gaps are capable of withstanding a shell deformation of ~15% with an increase in liposome energy by 26%. Critical deformation of the membrane gives an impetus to drug release from the liposome outward. We found that the liposomes moving in the near-wall layer of blood flow inevitably stick to the membrane. Liposome sticking on the membrane is accompanied by its gradual splicing with the membrane bilayer. This leads to a gradual drug release inside the cell.
Izvestiya of Saratov University. New Series. Series: Mathematics. Mechanics. Informatics, 2013
The problem of determining the stress strain state of an elastic medium, taking into account the ... more The problem of determining the stress strain state of an elastic medium, taking into account the structural changes caused by the presence of diffusion fluxes. The influence of diffusion processes on the stress-strain state of the environment is taken into account by using the locally equilibrium model of thermoelastic diffusion, which includes the coupled system of equations of motion of an elastic body and the equations of heat and mass transfer. For solutions used decompositions of the unknown functions in Fourier series and then applying the integral Laplace transform with respect to time. We construct a fundamental solution of the problem. For examples the cases where the diffusion flux at the boundary is constant, or decays exponentially are considered.
The combination of spinel Li4Ti5O12 (LTO) with carbon nanostructures, such as graphene (G) and ca... more The combination of spinel Li4Ti5O12 (LTO) with carbon nanostructures, such as graphene (G) and carbon nanotubes (CNTs), provides all of the required properties for modern chemical power sources such as Li-ion batteries (LIBs) and supercapacitors (SCs). G/LTO and CNT/LTO composites demonstrate a superior reversible capacity, cycling stability, and good rate performances. In this paper, an ab initio attempt to estimate the electronic and capacitive properties of such composites was made for the first time. It was found that the interaction between LTO particles and CNTs was higher than that with graphene due to the larger amount of transfer charge. Increasing the graphene concentration raised the Fermi level and enhanced the conductive properties of G/LTO composites. For CNT/LTO samples, the radius of CNT did not affect the Fermi level. For both G/LTO and CNT/LTO composites, an increase in the carbon ratio resulted in a similar reduction in quantum capacitance (QC). It was observed th...
The composites on the base of Co3O4 and graphene are in demand in the field of portable, flexible... more The composites on the base of Co3O4 and graphene are in demand in the field of portable, flexible energy storage devices due to their small size, lightweight, big specific capacitance, good cycle stability and appropriate capacitance retention. The synthesis of this material always starts from the treatment of graphene oxide, so as a result, experimenters receive Co3O4 nanocubes incorporated into reduced graphene oxide indicates the presence of different oxygen-containing groups in the compound. This fact may limit the advantages of the considered material. Our theoretical quantum chemical calculations show that the process of Co3O4 incorporation between reduced graphene oxide layers is more energetically favorable in comparison to pure graphene. However, the win in the quantum capacitance in the case of pure graphene is in the range of 300–500 F/g in dependence on the applied voltage. The obtained result may indicate the need for modification of the current methods of graphene/Co3O...
In this paper, we propose a new method for the stepwise functionalization of graphene nanomesh (G... more In this paper, we propose a new method for the stepwise functionalization of graphene nanomesh (GNM) with carboxyl (COOH) groups. The key point of this method is the determination of landing sites for COOH groups. As a criterion for determining the most favorable arrangement of COOH groups, it is proposed to use the charge distribution over the GNM atoms. According to our idea, atoms with the largest negative charge will more easily form strong covalent bonds with functional groups. Testing of the proposed method is carried out on the example of GNM supercell with a circular hole 1.2 nm in diameter and 2.46 nm in the direction of zigzag edge and 2.55 nm in the direction of armchair edge. The self-consistent charge density functional tight-binding (SCC-DFTB) method is used to simulate the stepwise functionalization of GNM with a sequential increase in the number of COOH groups from 1 to 9. During landing, COOH groups are located at the GNM hole edges. The orbital charge distribution is analyzed according to the Mulliken. According to the binding energy calculations, the addition of COOH groups by selected GNM atoms is energetically favorable at each step of functionalization. In the course of functionalization, the energy gap of GNM practically does not change, and the Fermi level shifts downward by several tenths of electron volts. At the maximum saturation of the hole edge atoms with COOH groups, the Fermi level and the energy gap of the functionalized GNM take values close to the values of the non-functionalized GNM.
Towards the development of low-power miniature gas detectors, there is a high interest in the res... more Towards the development of low-power miniature gas detectors, there is a high interest in the research of light-activated metal oxide gas sensors capable to operate at room temperature (RT). Herein, we study ZnO nanostructures grown by the electrochemical deposition method over Si/SiO2 substrates equipped by multiple Pt electrodes to serve as on-chip gas monitors and thoroughly estimate its chemiresistive performance upon exposing to two model VOCs, isopropanol and benzene, in a wide operating temperature range, from RT to 350 °C, and LED-powered UV illumination, 380 nm wavelength; the dry air and humid-enriched, 50 rel. %, air are employed as a background. We show that the UV activation allows one to get a distinctive chemiresistive signal of the ZnO sensor to isopropanol at RT regardless of the interfering presence of H2O vapors. On the contrary, the benzene vapors do not react with UV-illuminated ZnO at RT under dry air while the humidity’s appearance gives an opportunity to dete...
The outstanding mechanical and conductive properties of graphene and high theoretical capacity of... more The outstanding mechanical and conductive properties of graphene and high theoretical capacity of magnetite make a composite based on these two structures a prospective material for application in flexible energy storage devices. In this study using quantum chemical methods, the influence of magnetite concentration on energetic and electronic parameters of graphene/Fe3O4 composites is estimated. It is found that the addition of magnetite to pure graphene significantly changes its zone structure and capacitive properties. By varying the concentration of Fe3O4 particles, it is possible to tune the capacity of the composite for application in hybrid and symmetric supercapacitors.
Modern portable electronic devices, roll-up displays and wearable systems for personal multimedia... more Modern portable electronic devices, roll-up displays and wearable systems for personal multimedia devices require flexible energy storage devices [...]
Graphene nanomesh (GNM) is one of the most intensively studied materials today. Chemical activity... more Graphene nanomesh (GNM) is one of the most intensively studied materials today. Chemical activity of atoms near GNM’s nanoholes provides favorable adsorption of different atoms and molecules, besides that, GNM is a prospect material for growing carbon nanotubes (CNTs) on its surface. This study calculates the dependence of CNT’s growing parameters on the geometrical form of a nanohole. It was determined by the original methodic that the CNT’s growing from circle nanoholes was the most energetically favorable. Another attractive property of GNM is a tunable gap in its band structure that depends on GNM’s topology. It is found by quantum chemical methods that the passivation of dangling bonds near the hole of hydrogen atoms decreases the conductance of the structure by 2–3.5 times. Controlling the GNM’s conductance may be an important tool for its application in nanoelectronics.
The article presents the result of interdisciplinary research of organizational and organizationa... more The article presents the result of interdisciplinary research of organizational and organizational cultural interaction, aimed at developing a new method of modeling (atomistic modeling) of organizational and organizational cultural interaction. This research was conducted at the intersection of the sociopsychological (order) approach to the study of organizational culture and the physical and mathematical (atomistic) approach to the study of intra-organizational interaction. This article provides a detailed overview of a new method of predictive atomistic modeling of intra-organizational interaction (DEF), demonstrates possibilities of applying a "surface" interaction modeling method, and presents a method of 3D modeling of organizational culture space. Additionally, this research performs mutual verification of qualitative (order) and quantitative (atomistic) methods of diagnostics and prediction of organizational cultural interaction.
The development of electrochemical biosensors is an important challenge in modern biomedicine sin... more The development of electrochemical biosensors is an important challenge in modern biomedicine since they allow detecting femto- and pico-molar concentrations of molecules. During this study, pillared graphene structures supported by vertically aligned carbon nanotubes (VACNT-graphene) are examined as the potential recognition element of DNA biosensors. Using mathematical modeling methods, the atomic supercells of different (VACNT-graphene) configurations and the energy profiles of its growth are found. Regarding the VACNT(12,6)-graphene doped with DNA nitrogenous bases, calculated band structure and conductivity parameters are used. The obtained results show the presence of adenine, cytosine, thymine, and guanine on the surface of VACNT(12,6)-graphene significantly changes its conductivity so the considered object could be the prospective element for DNA biosensing.
A technology for the formation of electrically conductive nanostructures from single-walled carbo... more A technology for the formation of electrically conductive nanostructures from single-walled carbon nanotubes (SWCNT), multi-walled carbon nanotubes (MWCNT), and their hybrids with reduced graphene oxide (rGO) on Si substrate has been developed. Under the action of single pulses of laser irradiation, nanowelding of SWCNT and MWCNT nanotubes with graphene sheets was obtained. Dependences of electromagnetic wave absorption by films of short and long nanotubes with subnanometer and nanometer diameters on wavelength are calculated. It was determined from dependences that absorption maxima of various types of nanotubes are in the wavelength region of about 266 nm. It was found that contact between nanotube and graphene was formed in time up to 400 fs. Formation of networks of SWCNT/MWCNT and their hybrids with rGO at threshold energy densities of 0.3/0.5 J/cm2 is shown. With an increase in energy density above the threshold value, formation of amorphous carbon nanoinclusions on the surfac...
Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies th... more Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies the mechanical and electronic properties of a composite based on two graphene flakes and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules located between them via combination of various mathematical modeling methods. Molecular dynamics simulation showed that an adhesion between bilayer graphene and DPCC increases during nanoindentation of the composite by a carbon nanotube (CNT). Herewith, the DPPC molecule located under a nanotip takes the form of graphene and is not destroyed. By the Mulliken procedure, it was shown that the phospholipid molecules act as a “buffer” of charge between two graphene sheets and CNT. The highest values of electron transfer in the graphene/DPPC system were observed at the lower indentation point, when the deflection reached its maximum value.
Biophotonics: Photonic Solutions for Better Health Care VI, 2018
The conductivity of layers (thickness ~ 0.5-20 μm) of composite nanomaterials consisting of bovin... more The conductivity of layers (thickness ~ 0.5-20 μm) of composite nanomaterials consisting of bovine serum albumin (BSA) with single-walled carbon nanotubes (SWCNTs) has been studied. The BSA/SWCNT composite nanomaterial was prepared according to a route map, some steps of which are: the preparation of an aqueous dispersion based on BSA and SWCNT; preparation of substrates; deposition of BSA/SWCNT dispersion on substrates; application of water paste from SWCNT on substrates; irradiation of layers by lasers when they were in a liquid state; drying of samples; carrying out electrical and temperature measurements. Half of the layer was covered with a light-tight hollow box and the other half of the layer was laser irradiated. The laser irradiation of the layer was carried out for about 20 sec, at which time the layers completely became dry, while the other half of the layer remained in liquid. Conductivity was increased (70 ÷ 650) % by laser irradiation of the layers when they were in the liquid state. Maximum values of specific conductivity for BSA/SWCNT-1 S/m layers, and for layers SWCNT - 70 kS/m. The investigated electrically conductive layers of 99 wt.% BSA/0.3 wt.% SWCNT are promising for medical practice.
The results of experimental creation of nanocomposites using femtosecond laser are presented. We ... more The results of experimental creation of nanocomposites using femtosecond laser are presented. We have theoretically proved the formation of a carbon nanotube frame in a protein matrix during laser structuring of single-walled carbon nanotubes. We have selected the technological parameters of synthesis of nanocomposites, which provide the proliferation of living cells.
Abstract For the first time, a strong anisotropy of electrical conductance is established in grap... more Abstract For the first time, a strong anisotropy of electrical conductance is established in graphene films with regular holes, graphene films with vertically oriented armchair carbon nanotubes (CNTs) seamlessly connected to graphene, and monolayer pillared graphene films. Electrical conductance along the armchair direction is 3-7 times larger than that along the zigzag direction. Also, a prominent oscillation in electrical conductance along the armchair direction is first discovered. This effect is clearly manifested when the CNT length is increased by atomic layers. In this case, the electrical conductance oscillation can reach 80-90% and the oscillation frequency is equal to three.
In this work, using the first-principle density functional theory (DFT) method, we study the prop... more In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.
Vestnik of Samara University. Natural Science Series, 2017
With the help of quantum and chemical method of close coupling, finding of stable configuration o... more With the help of quantum and chemical method of close coupling, finding of stable configuration of nanocomposite on the basis of "carbon nanotube and ceramics"is carried out. Rutile nanoparticle with surface (110) consisting of 148 atoms was considered as ceramic material. The criterion for stability was the enthalpy of reaction of formation of investigated composite. It is found out that the enthalpy of reaction decreases monotonically with increasing diameter of nanotube. It was revealed that the growth of stability of composite contributes to the increase in the number of bonds O-C and their location in two rows.
This paper discusses specific features of the interactions of small-diameter liposomes with the c... more This paper discusses specific features of the interactions of small-diameter liposomes with the cytoplasmic membrane of endothelial cells using in silico methods. The movement pattern of the liposomal drug delivery system was modeled in accordance with the conditions of the near-wall layer of blood flow. Our simulation results show that the liposomes can become stuck in the intercellular gaps and even break down when the gap is reduced. Liposomes stuck in the gaps are capable of withstanding a shell deformation of ~15% with an increase in liposome energy by 26%. Critical deformation of the membrane gives an impetus to drug release from the liposome outward. We found that the liposomes moving in the near-wall layer of blood flow inevitably stick to the membrane. Liposome sticking on the membrane is accompanied by its gradual splicing with the membrane bilayer. This leads to a gradual drug release inside the cell.
Izvestiya of Saratov University. New Series. Series: Mathematics. Mechanics. Informatics, 2013
The problem of determining the stress strain state of an elastic medium, taking into account the ... more The problem of determining the stress strain state of an elastic medium, taking into account the structural changes caused by the presence of diffusion fluxes. The influence of diffusion processes on the stress-strain state of the environment is taken into account by using the locally equilibrium model of thermoelastic diffusion, which includes the coupled system of equations of motion of an elastic body and the equations of heat and mass transfer. For solutions used decompositions of the unknown functions in Fourier series and then applying the integral Laplace transform with respect to time. We construct a fundamental solution of the problem. For examples the cases where the diffusion flux at the boundary is constant, or decays exponentially are considered.
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Papers by Olga Glukhova