Moscow University Supercomputing Center

Determination of the structural and dynamic characteristics of the self-organizing media by means of EPR spectroscopy

Chumakova Natalia
Moscow State Uiversity

DRIVER: The aim of the project is investigation of structural and dynamic parameters of self-organizing media, i.e. media which spontaneously form microscopic molecular structures. In the course of the project we work out and use for concrete systems the methods for simultaneous determination of rotation and translation mobility as well as orientation ordering of the molecules. These methods are applied for analysis of ionic liquids, micelle-forming polymers (pluronics), micelle-forming dendrimers, and nematic, smectic and cholesteric liquid crystals. Structural and dynamic characteristics would allow to establish the mechanism of the structural and phase transitions in such systems.

STRATEGY: Determination of the structural and dynamic characteristics of the materials in present project is realized by means of numerical modelling of EPR spectra. In the case of orientational ordering of the sample the joint modelling of series of the spectra is performed. Hence the values under consideration are the varied parameters in the course of solving of the spectroscopic inverse task.

OBJECTIVE: The aim of the project is investigation of the dynamic characteristics and the structure of the self-forming molecular structures.

IMPACT: Successful realisation of the project would lead to creation of the method for determination of both structural and dynamic characteristics of the self-organizing media by means of EPR spectroscopy. Application of this method would lead to creation the materials with adjusted properties.

USAGE: Development of methodology of the EPR spectroscopy Science of materials

AREA: Structure and Dynamics of Atomic-Molecular Systems, Physical Chemistry

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

Modelling systems, containing d-metals

Bezrukov Dmitry
Moscow State Uiversity

DRIVER: Studying the features of atomic clusters in inert matrices and the nature of the interaction of these systems in pi-complexes

STRATEGY: Molecular dynamics modelling and multireference nonempirical calculations

OBJECTIVE: Development technique of determination of stable vacancies in the inner matrix; obtain highly accurate description of diatomic molecules, explaining experimental data

IMPACT: Publications in journal with hight impact-factor

USAGE: Qualitatively new results and techniques for interpretation of experimental data for a wide range of researchers

AREA: Structure and Dynamics of Atomic-Molecular Systems, Physical Chemistry

Modeling of chemical mechanical optoelectric properties of combined inorganic and organometallic materials

Briukhanov Ilia
Moscow State Uiversity

DRIVER: optimal choice of cationic and zeolite framework for methanol carbonylation, definition of optimal regime of ALD techniques for achieving available passivation of Si and hydrogenated Si

STRATEGY: quantum chemical aproaches using isolated clusters and periodic boundaries

OBJECTIVE: development of catalytic cycle for CO2 utilization from atmosphere on the basis of alkali earth and transition metals, modeling of oxide deposition on the surface of Si and hydrogenated Si, control over the extent of Si passivation

IMPACT: scientific and commercial

USAGE: development of catalytic cycle for CO2 utilization from atmosphere on the basis of alkali earth and transition metals, modeling of oxide deposition on the surface of Si and hydrogenated Si, control over the extent of Si passivation

AREA: Physical Chemistry, Mechanics

Theoretical investigation of different carbon nanostructures

Demin Victor
Emanuel Institute of Biochemical Physics of RAS

DRIVER: Investigation of structures which consist of nanotubes and fullerenes, quantum dots on graphene-graphane nanoribbons: geometry and electronic properties

STRATEGY: Problems are solved with the use of software packages that implement the methods of molecular mechanics and DFT

OBJECTIVE: Purpose - definition of dependence of electronic, mechanical and other properties of the geometry of the carbon structure

IMPACT: The results can be used to facilitate the experimental materials with desired properties

USAGE: Synthesis of the studied materials can be useful in different areas of our lives. The nanotube-fullerenes structures are promising materials for the solar industry. Quantum dots on a graphene-graphane nanoribbons can be used in electronic devices, so they have forbidden zone, in contrast to pure graphene

AREA: Physical Chemistry, Theoretical Physics

Quantum-chemical investigation reaction of propylene oxidation on gold, silver, and bimetallic gold-silver catalysts

Kuzmenko Nicolai
Moscow State Uiversity

DRIVER: Study structure of active sites on gold, silver, and bimetallic gold-silver catalysts in reaction of propylene oxidation

STRATEGY: Modeling the reaction mechanism and evaluation of activation barriers of propylene oxidation by quantum chemical methods

OBJECTIVE: Modeling the reaction mechanism and evaluation of activation barriers of propylene oxidation by quantum chemical methods

IMPACT: Creating an effective catalyst in the reaction of propylene oxidation

USAGE: Catalysis, chemical industry

AREA: Structure and Dynamics of Atomic-Molecular Systems, Physical Chemistry

Quantum-chemical simulation of the structure and properties of tris(b-diketonates) lanthanide adducts with Lewis bases

Strelkov Mihail
Kazan National Research Technological University

DRIVER: The study of energy transfer processes in lanthanide complexes and their supramolecular organization. The creation of optically anisotropic composite materials.

STRATEGY: The geometry optimization of the complexes in the ground, singlet and triplet excited states as well as the calculation of the energies of these states are carried out using the Firefly program package. The structures of the complexes are simulated by CPDM program.

OBJECTIVE: Quantum-chemical simulation of the structure and properties of tris(b-diketonates) lanthanide adducts with Lewis bases

IMPACT: Scientific

USAGE: Physical chemistry, Photochemistry, Optics, The development of highly efficient optical devices

AREA: Physical Chemistry, Optics and Quantum Electronics

Design and quantum chemical study of electronic structures of new intermetallic compounds and derivatives

KuzneTcov Aleksey
Moscow State Uiversity

DRIVER: Representation of electronic structures of metal-metal bond based unconventional systems, the development of the fundamentals of computational design of such compounds

STRATEGY: The use of advanced methods of the evaluation of band structures of solids (DFT/LAPW; DFT/APW+lo; DFT/LDA+U) for calculating electronic structures of intermetallics and their derivatives, theoretical evaluation of electric and magnetic properties. Evaluation of the applicability and performance of various direct-space bond analysis schemes (electron density laplacian, ELF, ELI, QTAIM) for the description of metal-metal bond systems of varying dimensionality.

OBJECTIVE: The development of an effective approach for describing the bonding and properties of complex intermetallics-based systems.

IMPACT: Scientific impact, i.e. the deeper insight into the fundamental concepts of metal-metal bonding in complex systems and different aproaches to their visualization. The development of the low-dimensional metallic fragment stabilizations concepts for chemical solids and materials.

USAGE: Fundamental science - inorganic chemistry, solid state chemistry, materials science

AREA: Inorganic Chemistry, Physical Chemistry, Structure and Dynamics of Atomic-Molecular Systems

Computer modeling of supramolecular complexes of polyelectrolytes with biological membranes

Gurtovenko Andrey
Institute of Macromolecular Compounds of RAS

DRIVER: The project focuses on molecular mechanisms behind interactions between natural and synthetic polyelectrolytes with biological membranes. Such interactions are important for bionanotechnology as well as for biological processes in cell nuclei. In particular, synthetic polycations are widely used for modulating the structure of biomembranes. Lipid bilayer membranes are of increasing interest due to their potential to serve as delivery vectors for DNA strands which are essentially natural polyanions. Despite the importance of the polyelectrolyte-membrane interactions the molecular mechanisms of such interactions and the microscopic structure of supramolecular polyelectrolyte-membrane complexes remain largely unknown mostly due to limitations of existing experimental techniques. In this project we will employ the state-of-the-art computer modeling along with computational models of high (atomistic) resolution to get insight into the interactions of anionic DNA molecules and synthetic cationic polymers with model phospholipid membranes.

STRATEGY: In order to unlock molecular mechanisms of the polyelectrolyte-membrane interactions, we will use the state-of-the-art computer simulations. In particular, the molecular dynamics techniques will be used; this method is nowadays one of the standard tools for studying complex biomolecular and polymer systems. To describe polyelectrolytes (synthetic cationic polymers and native polyanionic DNA molecules) and phospholipid model membranes we will employ computational models of high (atomistic) resolution, in which the chemical structure of compounds is explicitly accounted for. This allows us to obtain microscopic details of adsorption processes, the details that are not accessible for most experimental methods. The usage of atomistic models and relatively large size of the polyelectrolyte-membrane systems will require considerable multi-CPU computational resources. It should be emphasized that the project leader has extensive experience of computer modeling of biomolecular and polymer systems, which can be seen through high scientific impact of his publications (1500 citations, H-index 24).

OBJECTIVE: The project focuses on a systematic study of adsorption of various types of polyelectrolytes on biomembranes. DNA polyanions and synthetic polycations (such as polyethylenimine and poly-L-lysine) will be considered as polyelectrolytes. The main objective of the project is to establish possible mechanisms behind a controlled manipulation of permeability of biomembranes due to adsorption of polyelectrolytes. The structure and stability of supramolecular complexes "DNA-lipids" which are used for gene delivery will be also of special interest.

IMPACT: The supramolecular complexes of natural and synthetic polyelectrolytes with biological membranes play a crucial role in biotechnology, medicine and biology, thereby making the present research project timely and important. The results will stimulate further development novel, antibacterial agents as well as new effective liposome-based vehicles for DNA delivery. Most of the problems mentioned in the project have not been handled yet with the use of atomic-scale computer modeling. Therefore, a successful implementation of the project will produce a number of pioneering contributions into the very promising area of biological and biomedical research.

USAGE: The results of the project can be used in medicine, biotechnology, pharmacy, and biology.

AREA: High Molecular Weight Compounds, Physical Chemistry, Physicochemical Biology