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APPLICATIONS: Condensed Matter Physics

Computational modeling of nanostructured carbon materials

Ananikov Valentin
Zelinsky Institute of Organic Chemistry of RAS

DRIVER: Computational modeling of properties and synthesis of carbon-based nanostructured materials

STRATEGY: Modeling of carbon-based nanostructured systems with quantum chemistry, molecular dynamics and quantum molecular dynamics methods

OBJECTIVE: Finding new perspective nanostructured systems based on carbon materials

IMPACT: New carbon-based materials with exceptional chemical and physical properties

USAGE: Organic, organomeallic and inorganic chemistry; chemical industry

AREA: Condensed Matter Physics, Physical Chemistry, Structure and Dynamics of Atomic-Molecular Systems, Engineering Sciences and Mechanical Engineering

The study of physical reasons of “forbidden”reflections excitation in resonant X-ray diffraction by ferroelectric RbH2PO4 (RDP)

Ovchinnikova Helena
Moscow State Uiversity

DRIVER: The study of fundamental problem of resonant X-ray interaction with locally anisotropic ferroelectric crystals

STRATEGY: Application of ab initio methods for simulation of forbidden reflections energy spectra taking into account thermal displacements of atoms and protons fluctuations.

OBJECTIVE: The study of a new physical mechanism contributing to the tensor atomic factor describing resonant diffraction of synchrotron radiation in crystals.

IMPACT: - Further development of the theory of resonant X-ray diffraction, the study of a new contribution to the resonant atomic factor, which must be taken into account in the presence of impurities and vacancies.

USAGE: Physics

AREA: Condensed Matter Physics

Charge transfer in nanosystems

Guynullin Ivan
Moscow State Uiversity

DRIVER: modeling of the electronic processes in nanosystems

STRATEGY: TDSE or system of equations for the charge density and current density

OBJECTIVE: physical basis and practical implementation of the efficient method for the modeling of the electronic processes in nanosystems

IMPACT: time-dependent density functional theory

USAGE: modeling of the dynamic properties of the multi-electron systems

AREA: Condensed Matter Physics

Modeling diffusion in polycrystalline nanomaterials

Bochenkov Vladimir
Moscow State Uiversity

DRIVER: Modeling of slow diffusion processes

STRATEGY: Determination of the atomistic diffusion mechanisms and their rates using the temperature-accelerated dynamics

OBJECTIVE: To develop the simulation tool for the determination of the possibilities to control the diffutsion rate in polycrystalline nanomaterials.

IMPACT: Improvement of the technology for constructing integrated circuits

USAGE: nanoelectronics, solid-state physics

AREA: Condensed Matter Physics

Theoretical investigation of nanostructures

Kolesnikov Sergey
Moscow State Uiversity

DRIVER: Studying of self-organization of nanostructures, and their electronic and magnetic properties

STRATEGY: Computational simulations of self-organization and physical properties of nanostructures using the Molecular Dynamics and Monte-Carlo methods, and the Density Functional Theory.

OBJECTIVE: Design new programs for simulation of self-organization of nanostructures under different external condition, investigate physical properties of the nanostructures and estimate the perspectives of their technical application and industrial manufacturing.

IMPACT: Efficient, quick and cheap rational development of new electronic devices.

USAGE: Condensed matter, nanoelectronics

AREA: Engineering Sciences and Mechanical Engineering, Condensed Matter Physics

Small luminescent silver clusters stabilized on DNA template

Ramazanov Ruslan
Saint Petersburg State University

DRIVER: Detecting a structural characteristics defining the luminescent properties of complexes of silver clusters with DNA.

STRATEGY: Quantum chemical calculations of the excitation spectra for the equilibrium configurations of systems and their components, as well as analysis of the relaxation of the excited state to elucidate possible luminescence.

OBJECTIVE: Estimation of influence of complexation with DNA on the excitation spectra of free small clusters.

IMPACT: Investigating a high-quality theoretical prerequisites for a rational synthesis of silver clusters on the DNA template in order to obtain the set of fluorescent characteristics.

USAGE: Creating a highly selective biotests. Local biomedical diagnostics.

AREA: Informatics, Condensed Matter Physics, Structure and Dynamics of Atomic-Molecular Systems

Calculations of structure in LC droplets

Rudiak Vladimir
Moscow State Uiversity

DRIVER: Development of a method for calculating nematic and cholesteric liquid crystals in a droplet of any shape with any boundary conditions and under magnetic field

STRATEGY: We apply Monte-Carlo technique to a simple lattice model taking into account elastic deformations, interaction with surface and magnetic field, and disclination energy

OBJECTIVE: Develop a method and a software for LC structure calculations in droplets

IMPACT: The ability to calculate LC structure in microdroplets allows to optimize droplet structure for a certain demands such as electiooptical devices based on PDLC materials

USAGE: Liquid crystal physics, display technologies

AREA: Theoretical Physics, Condensed Matter Physics

Investigation of the layered planar systems modification by nanoscale materials for preparing promising multifunctional materials of new generation for the transport needs.

Kasprzhitcky Anton
Rostov State Transport University

DRIVER: Development and improvement of new technologies of creating the multi-functional materials based on layered planar systems; searching the ways of performance improvement of these materials; the development of the principles of management of their structure and properties.

STRATEGY: To address the objectives under the project, the experimental methods are used in conjunction with theoretical methods based on highly accurate quantum chemical calculations and molecular dynamic simulations, which give important information about the structure and interaction of molecules, functional groups, and active sites of atomic groups in the structure of planar-layered systems, which are outstanding representatives of phyllosilicates Under the proposed approach it is planned to explain the features of a number of chemical and physical properties of such nanomaterials, obtain additional information to describe the molecular and optical phenomena in these objects and predict their behavior in interaction with various chemical compounds. Such an integrated approach combines modern methods of physical and chemical experiments and multiscale modeling of nanosystems using supercomputer technologies. The approach allows to explain the processes occurring in the aqueous phase between the particles of investigated phyllosilicates and various reagents. It has absolute originality, as previously hasn’t been used to describe these processes.

OBJECTIVE: Establishing mechanisms of the directed modification of layered planar systems for creating nanostructured materials on their basis with predetermined set of properties providing improved operational characteristics.

IMPACT: The modification technologies of layered silicates being developed under the project, as well as the principles of their structure and properties control, can provide a scientific basis for the creation of technologies and materials of wide range of applications in the field of transport industry.

USAGE: The most promising application areas of the expected results are: - Creation modifiers to stabilize the deformable subgrade of a high-speed railway; - Creation of protective coatings for the structural elements of high-speed railway infrastructure; - The creation of nanomaterials and coatings of tribotechnical purpose for operation at high loads and speeds; - The creation of nano-materials and technologies for environmental purposes for long-term storage and disposal of hazardous waste, water and wastewater treatment.

AREA: Condensed Matter Physics

Investigation of structural phase transitions mechanisms in the phyllosilicate systems at their interaction with nanoscale compounds of different nature as the basis for the creation of promising multifunctional materials

Lazorenko Georgy
Rostov State Transport University

DRIVER: The main problem to be solved under the project, is to develop fundamental understanding of the processes occurring on the surface of phyllosilicates in the liquid and gas phase states upon their intercalation by nanoscale objects of different nature, as well as consideration of sorption, kinetic and thermodynamic aspects of interaction in nanoscale ""phyllosilicate-intercalation agent "" at interfaces.

STRATEGY: The solution of tasks within the project is performed using the strategy of multiscale computer modeling based on quantum-chemical methods of density functional theory and molecular dynamics, which give important information about the structure and interaction of molecules, functional groups, and active centers with the atoms of the crystal structure of phyllosilicates.

OBJECTIVE: Development of physical and chemical principles of structure and properties controls of phyllosilicates to create promising multifunctional nanomaterials.

IMPACT: Fundamental research conducted within the project will create physical and chemical principles and scientific and technological basis for the creation of multifunctional nanomaterials with prescribed properties for solving urgent practical problems, including the creation of highly effective sorbents for medicine, catalysts for the chemical industry, etc.

USAGE: The results of the research can be used to solve problems of practical importance for many areas of industry and production, in particular: a) to ensure environmental safety: - The creation of new environmentally friendly sorbents for water and wastewater treatment; - Creation the barriers against the migration and filtration for a long-term storage of hazardous waste; - Developing solutions for the rational use and protection of water and land resources, and reduce the negative impact on the soils; b) in medicine and pharmacology: - Development of the drugs neutralizing toxins; - Use for the manufacture of cosmetic products; c) Construction: - Creation modifiers to strengthen the bases of clay soils of different engineering structures; - Creation modifiers for ceramic products and cement; g) in oil industry: - Creation modifiers for drilling fluids; - Development of efficient technologies for oil production from reservoir rocks.

AREA: Condensed Matter Physics

Study of aggregation of linear polyelectrolytes in poor solvent

Portnov Ivan
Moscow State Uiversity

DRIVER: Get cylindrical conformation polyelectrolyte

STRATEGY: Simulation is conducted using MD. Treated as different solvents and different electrolytes

OBJECTIVE: Important applications in medicine

IMPACT: Scientific and social

USAGE: medicine

AREA: Condensed Matter Physics

The study quantum properties of nanowires

Kamynina Irina
Moscow State Uiversity

DRIVER: To investigate the quantum properties of magnetic nanowires on the different surfaces

STRATEGY: Ab initio calculation

OBJECTIVE: The study quantum properties of nanowires

IMPACT: scientific

USAGE: Creation a variety of electronic devices

AREA: Condensed Matter Physics

Structural-dynamic and magnetic properties of transition metal complex oxides and its two-dimensional structures.

Taiursky Dmitry
Kazan Federal University

DRIVER: Investigation of physical properties of complex transition metal oxides with different features of the spatial structure (layered and low-dimensional systems, systems with various types of impurities and defects ordering), as well as at the interface of different oxides. To clarify the impact of the charge transfer processes, hybridization, exchange coupling on the properties of the transition metal oxide interface.

STRATEGY: The ab-initio simulation of the oxide heterointerfacesisostructural to LaAlO3/SrTiO3 interface, for example, combinations of the following oxides: LaAlO3, SrTiO3, SrRuO3, PbTiO3, BaTiO3, LaNiO3, LaMnO3.

OBJECTIVE: Investigation of physical properties of complex transition metal oxides, its surfaces and interfaces.

IMPACT: To establish the presence or absence of the interface conductivity as well as the values and distributions of the magnetic moments, magnetic ordering, influence of defects (oxygen vacancies, impurity atoms etc) on the behavior of the two-dimensional electron gas at the heterointerface of various transition metal oxides.

USAGE: New and prospective fields as “Mott-tronics”, orbitronics, spintronics and relativistic electronics

AREA: Condensed Matter Physics