APPLICATIONS: Engineering Sciences and Mechanical Engineering

Simulation of phase behavior of block-copolymers

Gavrilov Aleksey
Moscow State Uiversity

DRIVER: Study of phase behavior of block-copolymers with different primary structures under different external conditions

STRATEGY: Mesoscopic modeling of copolymer melts and solutions

OBJECTIVE: Study of effect of primary structures and external conditions on phase behavior of copolymers

IMPACT: Advanced methods for creation of nanostructured systems

USAGE: Nanostructured membranes Photonic crystals Nanowires Lithography templates

AREA: Engineering Sciences and Mechanical Engineering

Electro-catalysis for air-hydrogen fuel cells on the base of platinum-covered oxides. Electrode materials for lithium- ions cells.

Ziubin Alexander
Institute of Problems of Chemical Physics of RAS

DRIVER: investigation of influence of substrate surface structure and composition on interaction between surface and nano-particles of catalyst, revelation of activation mechanisms for small molecules on metal nano-particles, both isolated and plotted on oxide carrier, investigation of atomic transport in the composite systems and hydrogen and methanol oxidation at these systems. Investigation of lithium- adsorbing composites based on silicon, carbon nano-tubes and nano-wires.

STRATEGY: high-level quantum chemical modeling of separate stages for interactions in the molecule-catalyst-carrier systems.

OBJECTIVE: elaboration of principles for design of new generation of stable highly-effective metal-oxide catalysts with low content of platinum and electrode materials for lithium- ions cells with high Li capacity.

IMPACT: rise in longevity of catalysts for low-temperature fuel cells and reduction of platinum content in these systems, increase of Li capacity for electrode materials of lithium- ions cells.

USAGE: depreciation, increasing the efficiency and longevity for air-hydrogen fuel cells and energy consumption for lithium- ions cells.

AREA: Engineering Sciences and Mechanical Engineering

Supercomputer modeling of coordination compounds

Tcymbarenko Dmitry
Moscow State Uiversity

DRIVER: Searching of new coordination compounds of alkaline, alkaline-earth and rare-earth elements with specified properties. Studying of their molecular structures, relative stability, and the direction of synthetic reactions.

STRATEGY: theoretical variation of central ions, organic substitutions in anionic ligands, number and type of neutral ligands and calculation of functional properties: molecular and orbital energies, localization of spin density, energy gains of complex formation.

OBJECTIVE: Development of new magnetic, luminescence, ferroelectric materials based on potassium, sodium, europium, cobalt and copper coordination compounds

IMPACT: Development of high density magnetic recording, electroluminescence light-emitting devices, technology of thin ferroelectric films deposition.

USAGE: electronics, nanotechnology, coordination chemistry

AREA: Engineering Sciences and Mechanical Engineering, Inorganic Chemistry

Quantum chemical modeling of properties of nano-sized semiconductor crystals

Eliseev Andrey
Moscow State Uiversity

DRIVER: Investigation of nano-sized semiconductor systems (nanocomposites “1D crystal-carbon nanotube”, modified semiconductor surfaces).

STRATEGY: Quantum chemical modeling in a framework of periodical boundary conditions with geometry optimization is aimed to determination of atomic structure and electronic properties for interpretation and prognosis of experimental data (electronic and tunneling microscopy, photoelectron spectroscopy).

OBJECTIVE: Design of nano-sized semiconductor systems with specified electron properties.

IMPACT: Revelation of impact of nano-sized state of semiconductors on their electron properties in order to directed synthesis of new electronic materials.

USAGE: Results were used for construction of models of atomic structure and electronic properties of a series of nanocomposites “1D crystal-carbon nanotube” and modified semiconductor surfaces, which are consistent with experimental data.

AREA: Engineering Sciences and Mechanical Engineering, Inorganic Chemistry

First principle calculations of silver clusters on alpha-quartz surface

Kuramshina Gulnara
Moscow State Uiversity

DRIVER: Molecular modeling the diffusion of silver clusters on alpha-quartz surface and the formation of metal island films

STRATEGY: Application of different quantum mechanical models and methods to estimate the most approrpiate energy profiles of different physical and chemical processes on the thin film formation

OBJECTIVE: Establishment of the most probable ways of adsorption and diffusion of silver clusters on quartz surface

IMPACT: Optimal and productive prediction of the efficient thin films supported by good agreement with experimental data

USAGE: Development of effective ways of obtaining the low-cost photonic heterostructures.

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

Skeletal, Exo- and Endohedral Transfromations in Carbon Nanostructures

Ioffe Ilia
Moscow State Uiversity

DRIVER: Elucidation of pathways of skeletal transformations in fullerenes and nanotubes and of formation of non-classical carbon nanostructures, and computation of rearrangement properties of exo- and endohedral addends

STRATEGY: Computation of energetic characteristics of the possible pathways of rearrangements of addends, skeletal rearrangements and of small cluster abstraction from carbon cages by means of various realizations of the density functional theory

OBJECTIVE: Detailed description of pathways of Stone-Wales rearrangements and of abstration of small cluster from carbon cages; identification of species and media that show catalytic effect on skeletal rearrangements; understanding of connections between skeletal rearrangements and rearrangements of addends

IMPACT: Synthesis of new types of non-classical carbon nanostructures and development of a new field - chemistry of skeletal transformations

USAGE: Synthesis of novel types of carbon nanostructures for molecular electronics

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

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 computer simulation of physical and chemical properties of carbon-based nanostructures and study nature of superhardness.

Antipina Liubov
Technological Institute for Superhard and Novel Carbon Materials

DRIVER: 1. Modeling of 3D quasi-amorphous material, carbon nanocomposites consisting of diamond nanoclusters or polymeric fullerene as two extreme cases and surrounded by a matrix of sp3- hybridized carbon. 2 . Study of the influence of various factors such as the degree of compactness, size, density and structure of the fullerene polymer, the size of the surrounding matrix, the matrix type (crystalline diamond , sp3-hybridized amorphous carbon) , data on the stiffness of nanocomposites . 3 . Mechanical properties of pure graphene and graphene with defects ( mono-and divacancies , Stone- Wales defects , dislocations , etc.) , depending on its stiffness coefficient of the concentration and type of defects.

STRATEGY: Using direct ab-initio methods is very difficult for large systems containing more than 500 atoms in the structure . Therefore, in solving the problems will be applied as specialized methods for the study of polyatomic structures - the method of empirical potentials Brenner . This potential describes the elastic mechanical properties and the dependence of the lattice dynamics of these structures on the temperature for systems containing thousands of atoms on good level. For small structures containing less 1000 atoms will also be applied quantum- mechanical methods to describe the proposed models . Small structures will be described in the electron density functional theory (DFT) using the functionals LDA ( local electron density approximation ), GGA ( generalized gradient approximation method ) and some of its generalizations. DFT method allows to obtain various properties of crystals with good accuracy. Thus , the error in the calculation of the atomic geometry of the material is usually about 1%. Electron and phonon spectra of crystals are also reproduced with high accuracy , which confirms the comparison of the experimental and theoretical data . For the calculation of systems that can easily be represented in the form of periodic structures will be used packages VASP and Siesta. Non-periodic structure with a large number of atoms ( such as individual graphene or diamond clusters) will be described from first principles using the fragmented approach of molecular orbitals (FMO) allows to evaluate the structural and mechanical properties of systems with high electron localization . This method has been successfully applied to describe the nanostructures with dimensions of a few tens of nanometers. Will also be the method of density functional theory in the strong-coupling scheme (DFTB), allowing to obtain structural and mechanical data on periodic and aperiodic structures with good accuracy.

OBJECTIVE: Development of new approaches to the study of nature of superhardness of carbon nanomaterials embedded within the structure of nanoscale defects or nanoclusters various sizes and prediction of new structures with unique properties using methods of computer modeling.

IMPACT: Prediction of nanostructures with unique properties that can be used in various fields of engineering, military and aerospace industry. Fundamental research into the nature superhardness nanomaterials.

USAGE: Superhard materials (diamond, CBN , etc.) have a special place in modern science and technology . Unique hardness and wear resistance , high thermal conductivity , transparency and speed of the charge carriers do diamond virtually indispensable material for many industrial sectors: the processing nodes spacecraft made of superhard materials, as the supporting stones in marine chronometers , differing particularly precise way, in other precision navigation instruments , metallurgy , defense industry , in research. Moreover , a variety of cutting and drilling tools such as drill bits , reamers , countersinks with diamond coatings have longer life , are faster cutting and finishing better than conventional carbide inserts of tungsten carbide tool . It was emphasized that the application of CVD- diamond coating thickness of 15-25 microns of tools for turning, drilling, milling increase their efficiency in the processing of titanium alloys, aluminum alloys , composites.

AREA: Condensed Matter Physics, Theoretical Physics, Physical Chemistry

Computer modeling of a structure of the bifunctional connections possessing by photochromic and magnetic properties.

Bozhenko Konstantin
Institute of Problems of Chemical Physics of RAS

DRIVER: The design of new bifunctional materials based on computer modeling.

STRATEGY: The definition by quantum-chemical methods of the chemical composition of complexes, optimally simulating exchange interactions in magnetic sublattice and ensuring they have maximum values of the constants J. Simultaneously, by calculations of crystals is the search of photochromic cations spiropirans that you can embed in crystal structures are obtained on the basis of real crystals taking into account founded the chemical composition of magnetic sublattice, and capable to turn from the open form in the closed providing photomagnetic properties of the new crystal

OBJECTIVE: On the basis of the offered strategy of researches forecasting of a structure of the new bifunctional compounds, possessing effective photochromic and magnetic properties is carried out.

IMPACT: Creation of an effective campaign to computer design of new bifunctional compounds.

USAGE: Use of the received results for recommendations to chemists on effective selection a component for synthesis of new bifunctional compounds, that will accelerate and will make more cheaply such synthesis.

AREA: Engineering Sciences and Mechanical Engineering

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

Development of a complex of theoretical models and software for predictive of simulation effect of functionalization fillers in organic matrix on the microstructure of the nanocomposite and the structural, mechanical, thermal, and diffusion properties of these materials.

Mazo Mihail
Semenov Institute of Chemical Physics of RAS

DRIVER: The development modeling, computational methods, algorithms and software for molecular dynamics simulation of mechanical and physical properties of polymer nanocomposites

STRATEGY: Creating a software package that allows a multi-level modeling of thermal and mechanical properties of polymer nanocomposites (molecular, meso and macro levels).

OBJECTIVE: Creating a software package for multi-scale modeling of the physical and thermo-mechanical properties of polymer nanocomposites on the molecular level

IMPACT: Created complex of programs will study the relationship of the molecular structure of polymer nanocomposites and their physical properties (scientific effect), calculate thermal and mechanical properties of the individual polymer nanocomposites (commercial effect).

USAGE: new composite materials; shipbuilding, aerospace, automotive, construction and medical industries

AREA: Engineering Sciences and Mechanical Engineering

Multiscale atomistic simulation of hierarchical nanomaterials for optical chemical sensors

Freidzon Alexandera
Photochemistry center of RAS

DRIVER: Theoretical atomistic simulation using ab initio quantum chemistry methods is proposed for the prediction of the properties of optical molecular sensors

STRATEGY: Full geometry optimization of the indicator molecules and their supramolecular complexes with analytes is to be performed by the density functional method. The absorption spectra of the indicators and complexes are to be calculated by the time-dependent density functional method with environment taken into account through the polarizable continuum model or through effective fragment potentials. The excited-state geometry of the indicators and their complexes is to be optimized by the time-dependent density functional method, and their fluorescence spectra are to be calculated. The possibility of fluorescence quenching or enhancement due to the indicator--analyte interaction is to be estimated. The most promising chromophores for optical molecular sensors and the structure of their corresponding receptor centers will be chosen on the basis of the calculations.

OBJECTIVE: Multiscale simulation of the optical response of the nanostructured chemosensor material at the molecular and supramolecular level using ab initio quantum chemistry and molecular dynamics

IMPACT: The results will be used for the prediction of sensor properties of dyes with respect to various analytes in polar solutions or in matrices. The possible ways for improving the materials for nanotechnological applications will be proposed on the basis of the atomistic simulation.

USAGE: The results can be used in the design of optical molecular sensors for medicine and environmental monitoring.

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

TFAA cluster properties modeling in solution

Zlenko Dmitry
Moscow State Uiversity

DRIVER: 1. Calculate a diffusion factors and correlation times of TFAA molecules. 2. Discover a time-averaged structure of aggregates. 3. Calculate energies of pair ineractions of molecules in aggregates.

STRATEGY: A molecular dynamics simulaion

OBJECTIVE: Calculate the molecular properties of TFAA aggregates in solution

IMPACT: Mechanism of gellation and single 1-D string formation in TFAA solutions explanation.

USAGE: Material science

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

Structure and properties ligand-protected gold clusters

Pichugina Daria
Moscow State Uiversity

DRIVER: creation of structure concept of thiol-protected gold clusters based on quantum-chemical calculation

STRATEGY: DFT simulation of S-H bond rupture in thiols on Aun clusters including potential energy surface study

OBJECTIVE: Understanding of the mechanism of formation of thiol-protected gold clusters prediction of catalytic properties in functionalization of C-H bond in methane

IMPACT: information obtained will allow for more effective synthesis and functionalization of size-controlled nanoparticles for potential application in catalysis, sensing, photonics

USAGE: catalysis, physical-chemistry, nanotechnology

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

Computer modeling of the atomic and electronic structure of nanomaterials and nanodevices based on silicene and TiO2.

Chibisov Andrey
Computing Center, Far Eastern Branch of RAS

DRIVER: This project deals with the fundamental problem of the effect of structural defects and impurity molecules on the atomic and electronic structure of silicene and TiO2 nanomaterials. The structural, electronic and energy characteristics of nanomaterials are studed depending on the size of nanoparticles and their relative position to each other. The mechanical properties are investigated. Also need to investigate the mechanisms of electronic charge transfer vs the impurity molecules adsorption and the structural defects formation.

STRATEGY: The modern quantum mechanical methods based on density functional theory and the pseudopotential method with high-performance calculations on Abinit and quantum-espresso codes are used. These methods have long deserved special attention as the main tool (X. Gonze, B. Amadon, P.-M. Anglade, et al. Comput. Phys. Comm. 180, 2582, 2009) of computer simulation of atomic and electronic structure of nanomaterials.

OBJECTIVE: The aim of this study is to patterns of change in the atomic, electronic structure and mechanical properties of nanomaterials based on silicene and TiO2, depending on the effect of impurity and native defects on their structure.

IMPACT: The key recommendations for technology of selective sensors, electronic devices for opto-electronics, micro-and nanoelectronics Will be developed.

USAGE: The results of the project can be used in micro- and nanoelectronics, energy, optics, medicine, and chemical technology.

AREA: Engineering Sciences and Mechanical Engineering

First-principles investigation of electronic and magnetic structures, lattice dynamics and adsorbtion properties in Metal-Organic Frameworks.

Volkov Denis
Moscow State Uiversity

DRIVER: First-principles investigation of electronic and magnetic structures, as well as lattice dynamics in Metal-Organic Frameworks. Theoretical description of dependencies in adsorbtion properties with respect to the atomic, electronic and magnetic structures.

STRATEGY: The use of massively parallel architectures for the calculations performed by means of the first-principles electronic structure codes such as Quantum-ESPRESSO and VASP.

OBJECTIVE: Electronic, magnetic and phonon spectra of Metal-Organic Frameworks calculated by means of the first-principles electronic structure methods.

IMPACT: Theoretical description of electronic, magnetic and phonon spectra is very important for the understanding of basic physical properties in Metal-Organic Frameworks and can be very useful for their further technological implementations.

USAGE: The results of this project can be widely used in some areas of science and technology such as material and device designing.

AREA: Engineering Sciences and Mechanical Engineering

Structural Features of Hypercrosslinked Polystyrene Networks: Computer Simulation

Glagolev Mihail
Nesmeyanov Institute of Organoelement Compounds of RAS

DRIVER: The driver of the research is to discover structural features and interactions that determine the unique properties of hypercrosslinked polystyrene.

STRATEGY: Our strategy relies on performing multiscale computer simulations of cross-linking process for the samples with different cross-link density.

OBJECTIVE: Our objective is to study the structure of hypercrosslinked polystyrene samples depending on polymer concentration, cross-linking agent concentration and reaction rate and reaction conditions.

IMPACT: We're going to reveal the factors that contribute to large specific surface of hypercrosslinked polystyrene network and study the patterns in its structure.

USAGE: The results of the study will help to determine optimal parameters to synthesize hypercrosslinked polystyrene sorbents for industrial and medical applications.

AREA: Engineering Sciences and Mechanical Engineering

Modeling and estimation of thermodynamic characteristics of surface segregation in binary alloys.

Doronin Sergey
Institute of Problems of Chemical Physics of RAS

DRIVER: The influence of cluster composition on segregation parameters is to be evaluated by quantum chemistry methods (DFT plane wave). The influence of a number of adsorbents (atomic oxygen, water and products of water decomposition) on segregation is to be considered.

STRATEGY: The solution of the problem is to be performed using the following steps: - analysis of optimal calculation parameters (selection of pseudopotential, supercell size, comparability with the experimental data); - effect of cluster composition on energy of segregation; - effect of surface adsorbents on energy of segregation; - behavior of atoms of segregated metal in the surface layer. Additionally: - show the influence of the atomic composition of the surface on the adsorption of water - estimate the activation energy of segregation processes in the bulk and the activation energy of surface atoms migration

OBJECTIVE: The influence of surface adsorbents and cluster composition on thermodynamics and kinetics of segregation is to be shown.

IMPACT: The effect of water medium on thermodynamics and kinetics of segregation is to be clearly shown.

USAGE: The results can be used in theoretical and experimental study of catalysis on monolayer- and adatoms- covered surfaces, in particular for core-shell catalysts.

AREA: Engineering Sciences and Mechanical Engineering, Structure and Dynamics of Atomic-Molecular Systems

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